Heimo Walter, Bernd Epple (Eds.) - Numerical Simulation of Power Plants and Firing Systems-Springer-Verlag Wien (2017)

Heimo Walter · Bernd Epple Editors
Numerical
Simulation of
Power Plants
and Firing
Systems
Numerical Simulation of Power Plants and Firing
Systems
Heimo Walter • Bernd Epple
Editors
Numerical Simulation of
Power Plants and Firing
Systems
123
Editors
Heimo Walter Bernd Epple
Institute for Energy Systems Department of Energy Systems
and Thermodynamics and Technology
Vienna University of Technology Technical University of Darmstadt
Vienna, Austria Darmstadt, Germany
ISBN 978-3-7091-4853-2 ISBN 978-3-7091-4855-6 (eBook)

DOI 10.1007/978-3-7091-4855-6
Library of Congress Control Number: 2016955551
Translation from the German language edition: Simulation von Kraftwerken und Feuerungen by Bernd
Epple, Reinhard Leithner, Wladimir Linzer, Heimo Walter, © Springer-Verlag GmbH 2012. All Rights
Reserved.
© Springer-Verlag Wien 2017
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Preface
The first edition of this comprehensive book for industry professionals and students
was so well received that it has been out of stock after two years already. Evidence
for this recognition can be found in the concluding paragraph of Bernd Platzer’s
extensive recension in the German specialist journal Zeitschrift FÜR Angewandte
Mathematik Und Mechanik 90/6, 528 (2010), which is translated in the following:
The book combines mathematical and in particular numerical methods with
the modeling of complex problems in process engineering. Detailed models of
fluid mechanics, and chemical engineering as well as heat and mass transfer are
profoundly discussed and skillfully explained by application cases in thermal plants.
The book is highly recommended for mathematicians in the field of numerical-
technical applications and process engineers. For interested students, it illustrates
how the knowledge of different scientific disciplines contributes to the solution of
technical problems and what capability state-of-the-art mathematical methods offer.
This book is a must-have for every student and professional in the field of power
plant engineering.
The recension was an additional incentive for us to create the second German and
the first English edition, in which (apart from correcting a number of minor mis-
takes) theoretical basics and implementation of the relatively new discrete element
method (DEM) were introduced. Furthermore, Chap. 8 “Monitoring” was extended
by a supplementary example on the simulation and monitoring of feedwater pumps
and the validation of measured data with the help of the new Z-algorithm.
We hope that the practical application of the various methods and examples
described in this book will be of great value to the reader. The publishers and the
authors also wish to express their gratitude to Mr. Tobias Müller for the help by the
editorial work.
v
vi Preface
The program FLOREAN and ENBIPRO can be received from the Institute of
Energy and Process Systems Engineering (InES) at the Technical University of
Braunschweig or from the Institute for Energy Systems and Thermodynamics (IET)
at the TU-Wien. The programs are free of charge for academic use. For industrial
use only a small fee has to be paid.
Vienna, Austria Heimo Walter

Darmstadt, Germany Bernd Epple
Contents
1 Introduction .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 1
1.1 Design and Simulation .. . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 1
1.2 Integration into Surrounding Systems and Life Cycle Modeling .. . . . 5
1.3 Simulation and Experiments.. . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 7
1.4 Mathematical and Numerical Models . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 9
1.5 Development of CFD to Simulate Reacting Flows in Furnaces . . . . . . 11
2 Conversion and Transport of Mass, Energy, Momentum,
and Materials .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 17
B. Epple, R. Leithner, H. Müller, K. Ponweiser, H. Walter,
and A. Werner
2.1 Balance Equations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 17
2.1.1 Forms of the Time Derivative .. . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 17
2.1.2 Balance Equation for a General Balance Variable . . . . . . . . . . . 19
2.1.3 Mass Balance (Continuity Equation) .. . . .. . . . . . . . . . . . . . . . . . . . 25
2.1.4 Momentum Balance .. . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 26
2.1.5 Energy Balance (Performance Balance). .. . . . . . . . . . . . . . . . . . . . 29
2.1.6 Balance Equation of the Mechanical Energy (Power) .. . . . . . 31
2.1.7 Balance Equation of Thermal Energy (Power).. . . . . . . . . . . . . . 32
2.1.8 Balance Equation of Material Components . . . . . . . . . . . . . . . . . . 34
2.1.9 Steady-State and Transient States . . . . . . . .. . . . . . . . . . . . . . . . . . . . 34
2.2 Turbulence Models .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 37
2.2.1 Phenomenological Description . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 37
2.2.2 Turbulence Modeling.. . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 39
2.2.3 Classification of Turbulence Models . . . . .. . . . . . . . . . . . . . . . . . . . 39
2.2.4 Zero Equation Models.. . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 39
2.2.5 One-Equation Models .. . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 40
2.2.6 Two-Equation Models .. . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 40
2.2.7 The k-" Turbulence Model .. . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 40
2.2.8 Reynolds Stress Models .. . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 42
2.2.9 Large Eddy Simulation .. . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 44
vii
viii Contents
2.2.10 Interaction Between Turbulence and Chemical Reaction . . . 45

2.2.11 Eddy Dissipation Concept . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 46
2.2.12 Reaction Area.. . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 46
2.2.13 Characteristic Parameters of the Fine Structures . . . . . . . . . . . . 47
2.2.14 Integration of Chemical Reaction Kinetics. . . . . . . . . . . . . . . . . . . 49
2.2.15 Calculation of the Average Chemical Reaction
Source Terms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 50
2.2.16 Modification of EDC Parameters .. . . . . . . .. . . . . . . . . . . . . . . . . . . . 51
2.2.17 Quasi-Stationarity Conditions . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 51
2.2.18 Eddy Dissipation Model . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 52
2.3 Heat Conduction and Diffusion . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 54
2.3.1 Basics of Heat Conduction .. . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 54
2.3.2 The Heat Conduction Equation and Energy Balance .. . . . . . . 55
2.3.3 Boundary and Initial Conditions .. . . . . . . . .. . . . . . . . . . . . . . . . . . . . 57
2.3.4 Fundamentals of Mass Transport by Diffusion . . . . . . . . . . . . . . 59
2.3.5 Diffusion in Solids . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 63
2.4 Convective Heat and Mass Transfer .. . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 64
2.4.1 Convective Heat Transfer in Single-Phase Flow .. . . . . . . . . . . . 65
2.5 Radiation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 79
2.5.1 Solving the Radiative Transfer Equation .. . . . . . . . . . . . . . . . . . . . 81
2.5.2 Monte Carlo Method . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 83
2.5.3 Discrete Transfer Method .. . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 83
2.5.4 P-1 Radiation Model . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 85
2.5.5 Rosseland Radiation Model .. . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 87
2.5.6 Discrete Ordinates Method . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 88
2.5.7 Surface-to-Surface Radiation Model . . . . .. . . . . . . . . . . . . . . . . . . . 90
2.6 Chemical Reactions .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 91
2.6.1 Reaction Energy and Reaction Enthalpy .. . . . . . . . . . . . . . . . . . . . 91
2.6.2 Reaction Rate . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 92
2.7 Two-Phase Flow.. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 96
2.7.1 Two-Phase Flow Gas–Liquid . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 96
2.7.2 Two-Phase Flow Gas-Solid . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 120
2.7.3 Condensation of Pure Vapors . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 132
2.8 State and Transport Variables.. . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 144
2.8.1 Basics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 144
2.8.2 Physical Properties of Water and Water Vapor .. . . . . . . . . . . . . . 144
2.8.3 Physical Properties of Gases and Gas Mixtures . . . . . . . . . . . . . 146
2.8.4 Physical Properties for Fuels and Materials .. . . . . . . . . . . . . . . . . 147
2.9 Heat Transfer by Means of a Heat Exchanger . . . . .. . . . . . . . . . . . . . . . . . . . 148
2.9.1 Regenerator .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 148
2.9.2 Recuperator .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 149
2.9.3 Logarithmic Mean Temperature Difference .. . . . . . . . . . . . . . . . . 150
2.9.4 Combined Circulation Systems, Heat Tubes,
and Other Heat Transfer Methods . . . . . . . .. . . . . . . . . . . . . . . . . . . . 160
Contents ix
3 Numerical Methods .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 161

F. Alobaid, B. Epple, R. Leithner, H. Müller, H. Zindler,
K. Ponweiser, and H. Walter
3.1 Coordinate Systems and Grids . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 162
3.1.1 Coordinate Systems . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 162
3.1.2 Grids and Grid Generation .. . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 165
3.1.3 Cartesian Discretization Diagram . . . . . . . .. . . . . . . . . . . . . . . . . . . . 170
3.2 Discretization Methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 173
3.2.1 Finite Difference Method . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 173
3.2.2 Finite-Element Method . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 175
3.2.3 Finite Volume Method . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 176
3.3 Approximation of Surface and Volume Integrals and
Interpolation of Balance Values . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 178
3.3.1 Approximation of Surface and Volume Integrals . . . . . . . . . . . . 178
3.3.2 Interpolation of Balance Values on the Surface
between the Definition Points. . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 181
3.3.3 Discretization of Convective Terms . . . . . .. . . . . . . . . . . . . . . . . . . . 183
3.3.4 Discretization of Diffusive Terms . . . . . . . .. . . . . . . . . . . . . . . . . . . . 187
3.3.5 Applying This to a 1-Dimensional Problem . . . . . . . . . . . . . . . . . 188
3.3.6 Error and Stability Assessment . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 192
3.3.7 The HYBRID Scheme . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 193
3.3.8 Discretization of the Storage Term . . . . . . .. . . . . . . . . . . . . . . . . . . . 194
3.3.9 Consideration of Source and Sink Terms . . . . . . . . . . . . . . . . . . . . 196
3.4 Boundary and Initial Values . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 196
3.4.1 Stationary or Steady State Problems . . . . .. . . . . . . . . . . . . . . . . . . . 196
3.4.2 Transient Problems .. . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 197
3.5 Pressure Correction Method .. . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 198
3.5.1 SIMPLE Algorithm . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 202
3.5.2 SIMPLEC Algorithm . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 206
3.5.3 SIMPLER Algorithm . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 207
3.5.4 PISO Algorithm . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 209
3.5.5 Non-Staggered Computational Grid . . . . . .. . . . . . . . . . . . . . . . . . . . 212
3.6 Discrete Element Method .. . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 216
3.6.1 Basics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 216
3.6.2 Single-Particle Method .. . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 219
3.6.3 Momentum and Angular Momentum
Conservation Equations .. . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 236
3.6.4 Deterministic Collision Detection . . . . . . . .. . . . . . . . . . . . . . . . . . . . 261
3.6.5 Fluid–Particle Interaction . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 267
3.6.6 Calculating the Particle Time Step Size . .. . . . . . . . . . . . . . . . . . . . 280
3.6.7 Simulation Procedures . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 289
3.7 Solution Algorithms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 292
3.7.1 Introduction .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 292
3.7.2 Systems of Linear Equations.. . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 293
3.7.3 Non-linear Systems of Equations .. . . . . . . .. . . . . . . . . . . . . . . . . . . . 298
x Contents
3.7.4 Relaxation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 300

3.7.5 Systems of Differential Equations .. . . . . . .. . . . . . . . . . . . . . . . . . . . 302
3.7.6 Differential-Algebraic Equation Systems . . . . . . . . . . . . . . . . . . . . 316
3.7.7 Methods for Numerical Differentiation . .. . . . . . . . . . . . . . . . . . . . 316
4 Simulation of Firing and Gas Flow . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 321
B. Epple, R. Leithner, H. Müller, W. Linzer, H. Walter,
and A. Werner
4.1 Basics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 321
4.1.1 Fuel Properties.. . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 322
4.1.2 Combustion Calculation . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 323
4.1.3 Adiabatic Combustion Temperature (Without
Bed Material and Additives) .. . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 325
4.2 Simplified Combustion Chamber Models.. . . . . . . . .. . . . . . . . . . . . . . . . . . . . 327
4.2.1 Zero-Dimensional Combustion Chamber Model . . . . . . . . . . . . 327
4.2.2 Flame- and Radiation Zone Model for the
Combustion Chamber . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 329
4.3 Modeling and Simulating of Furnaces . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 339
4.3.1 Modeling the Combustion of Solid Fuels . . . . . . . . . . . . . . . . . . . . 339
4.3.2 Modeling the Forming of NOx and Its Reduction . . . . . . . . . . . 357
4.3.3 Modeling SOx Formation and Its Reduction . . . . . . . . . . . . . . . . . 373
4.3.4 Fluidized Bed Models .. . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 391
4.3.5 Grate Firing Models .. . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 408
4.4 CFD Program Structure and Program Flow . . . . . . .. . . . . . . . . . . . . . . . . . . . 413
4.5 Use of CFD in the Processing of Practical Tasks . .. . . . . . . . . . . . . . . . . . . . 414
4.5.1 Co-Incineration of a Waste Product in a Main Furnace . . . . . 415
4.5.2 Coal-Fired Steam Generators . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 417
4.5.3 Brown Coal-Fired Steam Generators .. . . .. . . . . . . . . . . . . . . . . . . . 418
4.5.4 Dry Brown Coal-Fired Steam Generators .. . . . . . . . . . . . . . . . . . . 421
4.5.5 Hard Coal-Fired Steam Generator .. . . . . . .. . . . . . . . . . . . . . . . . . . . 427
4.5.6 Pulverizing Mill Systems . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 428
4.6 Simulation of Highly Laden Flows (Fluidized Beds
and Pneumatic Transport) . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 432
4.6.1 Examples of the DEM Method . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 432
4.6.2 Simulation of a Fluidized Bed System Using
the Euler–Euler Method .. . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 435
4.7 Simulating the Fluid Flow Around a Finned Tube . . . . . . . . . . . . . . . . . . . . 438
4.8 Oscillations in the Air Flow and Flue Gas Flow . . .. . . . . . . . . . . . . . . . . . . . 442
4.8.1 Introduction .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 442
4.8.2 Pressure Pulsations in Combustion Chambers . . . . . . . . . . . . . . . 443
4.8.3 Flow-Induced Oscillations in Tube Bundles . . . . . . . . . . . . . . . . . 446
4.8.4 Flue Gas Pressure Oscillations During Firing
Process Failure . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 456
Contents xi
5 Mineral Matter Transformation in Furnaces .. . . . . . . .. . . . . . . . . . . . . . . . . . . . 459

O. Božić, R. Leithner, and M. Strelow
5.1 Slagging and Fouling Indicators and Other Simple
Prediction Procedures .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 459
5.1.1 Oxidic Ash Analysis . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 460
5.1.2 Ash Melting Behavior .. . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 461
5.1.3 Other Analysis Methods . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 461
5.1.4 Calculation of Mineral Matter Content Based on
Oxide (Ash) Analysis and Qualitative Mineral
Matter Information . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 462
5.1.5 Determining of the Overall Mineral Fraction
in the Raw Coal. . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 464
5.2 Overview of Simulation Models for Combustion
Chamber Slagging . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 467
5.2.1 Simulation Models with Approximated
Algebraic Expressions . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 467
5.2.2 Simulation Models with Discrete
Methods—CFD Flow Simulation . . . . . . . .. . . . . . . . . . . . . . . . . . . . 468
5.3 Modeling Mineral Matter Transformation . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 472
5.3.1 Coal and Mineral Properties . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 472
5.3.2 The Basics of Mineral Matter Transformation Modeling . . . 473
5.3.3 Modeling of Melting Processes and Reactions
in the Liquid State and Solidification Using
the Example of Iron Oxidation . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 481
5.3.4 Using Chemical Equilibrium Reactions to
Model Mineral Matter Transformation .. .. . . . . . . . . . . . . . . . . . . . 487
5.4 Coupling Combustion Chamber Simulation and Mineral
Matter Transformation .. . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 490
5.4.1 Calculation Steps and Coupling Methods .. . . . . . . . . . . . . . . . . . . 490
5.4.2 Model for the Distribution of Minerals
to the Starting Points of the Particle Trajectories . . . . . . . . . . . . 493
5.4.3 Special Features of the Numerical Method
for the Coupling of the Eulerian and Lagrangian
Approaches . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 495
5.5 Adhesion and Slagging Model . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 496
5.6 Simulation of Mineral Matter Transformation
and Slagging Using Only Kinetic Approaches,
with a Comparison with Measurements Taken
in the Combustion Chamber of a 600 MWel
Brown-Coal-Fired Steam Generator . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 497
xii Contents

and Slagging Using Kinetic and Equilibrium
Approaches, with a Comparison with
Measurements Taken in the Combustion
Chamber of a 1MWth Brown-Coal-Fired Test
Furnace . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 510
5.7.1 Description of the Test Plant . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 510
5.7.2 Flow Simulation .. . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 511
5.7.3 Simulation of Mineral Matter Transformation .. . . . . . . . . . . . . . 514
5.7.4 Comparison of Measurement and Calculation . . . . . . . . . . . . . . . 519
6 Boiler Simulation—Simulating the Water and Steam Flow .. . . . . . . . . . . . 523
H. Walter and K. Ponweiser
6.1 Types of Steam Generators . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 523
6.1.1 Natural Circulation Steam Generator .. . . .. . . . . . . . . . . . . . . . . . . . 525
6.1.2 Assisted-Circulation Boilers . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 529
6.1.3 Once-Through Boilers . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 530
6.1.4 Once-Through Boiler with Full-Load Circulation . . . . . . . . . . . 535
6.2 Steady-State Flow Distribution in Boiler Tubes . . .. . . . . . . . . . . . . . . . . . . . 536
6.2.1 Modeling Tube Flow . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 537
6.2.2 Modeling Headers .. . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 539
6.2.3 Modeling the Drum . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 540
6.2.4 Management of the Data . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 542
6.2.5 System of Equations and Its Solution . . . .. . . . . . . . . . . . . . . . . . . . 544
6.2.6 Example of a Tube-Header Structure .. . . .. . . . . . . . . . . . . . . . . . . . 546
6.3 Transient Boiler Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 547
6.3.1 Tube Wall Models . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 547
6.3.2 Tube Header Model . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 556
6.3.3 Model for the Drum . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 563
6.3.4 Model of an Spray Attemperator . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 570
6.3.5 Example of Use for the Transient Boiler Model . . . . . . . . . . . . . 571
6.4 Flow Instabilities .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 574
6.4.1 Static Flow Instability .. . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 576
6.4.2 Dynamic Flow Instabilities . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 593
7 Power Plant Simulation—Transient and Steady-State . . . . . . . . . . . . . . . . . . 601
R. Leithner, A. Witkowski, and H. Zindler
7.1 Development of the Power Plant Simulation and an Overview .. . . . . . 601
7.2 Steady-State Power Plant Simulation . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 604
7.2.1 Components of a Steady-State Power Plant Simulation .. . . . 604
7.2.2 Setting Up and Solving the Implicit Algebraic
Equation System. . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 615
7.2.3 Example: Simple Steam Turbine Cycle (Rankine Cycle) . . . 618
7.3 Transient Power Plant Simulation .. . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 623
7.3.1 Power Control of Steam Power Plants, Operating
Modes, and Steam Temperature Control .. . . . . . . . . . . . . . . . . . . . 623
Contents xiii
7.3.2
Simplified Transient Power Plant Simulation
with Analytical Models . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 629
7.3.3 Detailed Transient Power Plant Simulation . . . . . . . . . . . . . . . . . . 666
7.4 Verifying the Solvability of the Steady-State System
of Equations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 687
7.4.1 General .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 687
7.4.2 Implementing the Verification Checks . . .. . . . . . . . . . . . . . . . . . . . 689
7.4.3 Simple Steam-Water Cycle as an Example . . . . . . . . . . . . . . . . . . 690
8 Monitoring .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 695
R. Leithner and A. Witkowski
8.1 Operation Monitoring .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 695
8.1.1 Introduction .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 695
8.1.2 Tasks, Scope, and Methods of Diagnostic Systems . . . . . . . . . . 696
8.1.3 List of Diagnostic Tasks in Conventional Steam
Power Plants and Gas and Steam Turbine
Combined-Cycle Plants . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 699
8.1.4 Requirements for Diagnostic Systems
in the Power Plant . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 700
8.2 Lifespan Monitoring . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 702
8.2.1 Problem Definition . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 702
8.2.2 Direct Measurement of the Wall Temperature Difference .. . 703
8.2.3 Calculation of the Wall Temperature Difference
from the Profile of a Wall Temperature . .. . . . . . . . . . . . . . . . . . . . 704
8.2.4 Determination of the Wall Temperature
Difference from the Profiles of the Steam
Temperature, the Steam Pressure, and the Steam
Mass Flow . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 704
8.2.5 Comparison of Measured and Calculated Values . . . . . . . . . . . . 705
8.2.6 Determination of the Wall Temperature
Difference, Using Steam Temperature and
Steam Pressure Measurements Alone . . . .. . . . . . . . . . . . . . . . . . . . 706
8.2.7 Comparison of Measured and Calculated Values . . . . . . . . . . . . 708
8.2.8 Stress Analysis and Lifetime Consumption .. . . . . . . . . . . . . . . . . 709
8.3 Monitoring of the Fouling and/or Slagging Condition
of Heating Surfaces and Soot Blower Control Devices . . . . . . . . . . . . . . . 712
8.3.1 Basics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 712
8.3.2 Applications . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 712
8.4 Online Optimization of Combustion Systems with
Respect to Burn-Out and Pollutant Emission by
Combining the Sonic Pyrometry with the 3D Furnace
Simulation, or by Means of a Neuronal Network .. . . . . . . . . . . . . . . . . . . . 713
8.4.1 Problem Definition . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 713
8.4.2 Sonic Pyrometry .. . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 713
8.4.3 Fourier Series Expansion . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 714
xiv Contents
8.4.4
Algebraic Reconstruction Technique .. . . .. . . . . . . . . . . . . . . . . . . . 717
8.4.5
Comparison with Measurements from Suction
Pyrometry .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 718
8.4.6 Optimization of Combustion by Sonic
Pyrometry and Combustion Chamber Simulation
or by a Neuronal Network . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 719
8.5 Validating Measured Data . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 720
8.5.1 Correction Calculation According to
Gauss—Minimizing the Sum of Error Squares
(L2-Norm) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 722
8.5.2 Errors and Their Frequency Distribution .. . . . . . . . . . . . . . . . . . . . 723
8.5.3 Expected Value and Variance of an Error Distribution . . . . . . 724
8.5.4 Minimization of the Average Value of All Variances .. . . . . . . 724
8.5.5 Observations in Multidimensional Space . . . . . . . . . . . . . . . . . . . . 725
8.5.6 Solution of the Minimization Problem . . .. . . . . . . . . . . . . . . . . . . . 728
8.5.7 Evaluation of Acceptance Tests—VDI 2048 .. . . . . . . . . . . . . . . . 729
8.5.8 Determining Non-Contradictory Estimated Values .. . . . . . . . . 730
8.5.9 Evaluation of the Observations . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 731
8.5.10 Validated Measurement Result . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 732
8.5.11 Minimizing the Sum of the Absolute Values (L1 Norm) .. . . 732
8.5.12 Example: Applying the Above to a Heat
Recovery Steam Generator.. . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 732
8.5.13 Use of Simulation Programs (Cycle Simulation
Software) for Validation.. . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 734
8.6 The Tasks of a Monitoring, Protection, and Control
System for Turbomachinery . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 743
9 Checking Results, Accuracy, and Assessment . . . . . . . .. . . . . . . . . . . . . . . . . . . . 749
Glossary . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 755
References .. .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 763
Index . . . . . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 807
Contributors
Falah Alobaid Department of Energy Systems and Technology, Technical Univer-

sity of Darmstadt, Darmstadt, Germany
Ognjan Božić Institute of Energy and Process Systems Engineering, Technical
University of Braunschweig, Braunschweig, Germany
Bernd Epple Department of Energy Systems and Technology, Technical Univer-
sity of Darmstadt, Darmstadt, Germany
Reinhard Leithner Institute of Energy and Process Systems Engineering, Techni-
cal University of Braunschweig, Braunschweig, Germany
Wladimir Linzer Institute for Energy Systems and Thermodynamics, Vienna
University of Technology, Vienna, Austria
Horst Müller Institute of Energy and Process Systems Engineering, Technical
Karl Ponweiser Institute for Energy Systems and Thermodynamics, Vienna Uni-
versity of Technology, Vienna, Austria
Martin Strelow Institute of Energy and Process Systems Engineering, Technical
Heimo Walter Institute for Energy Systems and Thermodynamics, Vienna Univer-
sity of Technology, Vienna, Austria
Andreas Werner Institute for Energy Systems and Thermodynamics, Vienna
University of Technology, Vienna, Austria
Adam Witkowski Institute of Energy and Process Systems Engineering, Technical
Henning Zindler Institute of Energy and Process Systems Engineering, Technical
xv
Nomenclature
Symbols Roman Letters
Symbol Unit Notation

a var. Coefficient, variable, correction factor
adiff ;Fi s/m Diffusion parameter according to Field et al.
(1967)
ai var. Coefficient of the computational cell i
aKL 1/m Model parameter in the model of Kunii and
Levenspiel
aP 1=s2 Rotational acceleration of particles
aRea var. Constant of reaction modeling
arad – Absorptance
asulf 1/s Model parameter for the sulfation
a m2 /s Thermal diffusivity
A – Linear relationship/transformation
A m2 Area, cross-section area
Aij – Fourier coefficient
AK kgAsh =kgCoal Ash fraction
AP;spec m2Particle / Spec. particle surface area per mass of the
kgmixture mixture
AO;in;ka;spec m2 =kgParticle Spec. inner surface area of the calcined sec-
tion per mass
AO;Drop – Surface of the water droplet per unit area
heated tube
A var. Matrix of coefficient
Aspec m2 =kg Spec. surface area
(continued)
xvii
xviii Nomenclature

b var. Coefficient, variable of a balance equation of
a physical boundary condition in the adjoint
method
bLap – Laplace constant
bP m=s2 Translation acceleration of particles
bfin – Fin parameter
bE – Vector of the boundary conditions or of the
right side, vector of observations (measure-
ment values)
B – Balance equation
B m Width
BCA – Burnout value of the ash containing charred
corn
Bk – Equation of a physical boundary condition
c m/s Isentropic sound velocity
c – Coefficient, variable
c – Coefficient of the step size control
c1 – Model constant of the turbulence models
cdrag – Drag coefficient
ci mol/m3 Molar concentration of a substance, e.g., i D
SO2
cp J/(kg K) Spec. isobaric heat capacity
cp J/(kg K) Spec. integral isobaric heat capacity
cR J/(kg K) Spec. heat of the super heater tube material
cStSG J/(kg K) Spec. heat of the total steam generator-steel
mass
cStV J/(kg K) Spec. heat of the steel mass of the evaporator
cv J/(kg K) Spec. isochoric heat capacity
CD1 , CD2 – Model constant of the fine structures
CEDC1 ; – Model constant of the Eddy-dissipation con-
cept
CEDC2 Model constant of the Eddy-dissipation con-
cept
CEDM – Model constant of the Eddy-dissipation-
models
Cfix – Fix carbon in char
Cg1 ; Cg2 – Model constant of the “Eddy-breakup” mod-
els
Cfin;1 ; Cfin;3 , – Constant for the calculation of the finned tube
Cfin;5 heat transfer
(continued)
Nomenclature xix

Crad – Linear-anisotropic phase function coefficient
Cx Hy – Pyrolysis product
C"1 , C"2 – Model constant of the k " turbulence model
C – Model constant of the Reynolds-stress turbu-
lence model
d m Diameter
de m2 =(s kg) Coefficient of the velocity correction
det – Determinant
D kg/(m2 s/ Diffusion conductance (FVM method)
D m2 =s Diffusion coefficient (binary, effective, etc.)
DP 1/s Coefficient of the penetration depth (DEM
model)
Da – Damköhler number
Deff ;SO2 cm2 =s Effective diffusion coefficient of SO2
DKA m2 =s Knudsen diffusion coefficient
DSO2 m2 =s Diffusion coefficient of SO2 in the CaSO4
layer
eE m Unit vector of the components ex , ey , ez
eE – Error vector
e var. Function in the Taylor-extrapolation method
ei var. Error
en – Impact parameter (DEM model)
E – Educt, calculation point
E J/mol Activation energy
EA J/kg Arrhenius-parameter (activation energy)
E.ei / var. Expected value of the error distribution
E.e2i / var. Variance of the error distribution
Erad k W=m2 Emissive power of surface k
E – Identity matrix
E – Identity matrix of the side conditions
E N=m2 Modules of elasticity
f var. Function
fE var. Vector of functions, system of equations
fE N=m3 Force in terms of volume (DEM model)
f 1/s Frequency, eigenfrequency
f – Factor
fDa var. Damping factor
feff – Effectiveness factor
fMix – Mixing degree
(continued)
xx Nomenclature

FE N Force
F var. Functional matrix
F var. Flux
F var. Function
F J/kg Helmholtz function for water and steam
Fij – View factor, form factor
FA N Unit force of the Nernst-Einstein equation
FPg;i kg/(m2 s2 / Coupling term of the momentum balance
between the disperse and the gas phase
g.x/ m3 =m3 Mineral matter transformation function –
integral solution
g m=s2 Gravitational acceleration
gMix – Squared fluctuation of the mixing degree
gE var. Function vector
G kg/(ms3 / Production term in the turbulence model
G – Transfer function (for the 3 quantities pHP ,
mP HP , PF ; for the indexes:
1. index: changing variable = output variable,
2. index: change is caused by = input variable,
3. constant quantity, which is not an index)
G J/kg Canonical form of the free enthalpy, function
of pressure and temperature
G – Generator
GI – Interval
GP N=m2 Shear modulus of particles (DEM model)
Gs kg/(m2 s/ Spec. circulating solid mass flow
Gsu0 kg/(m2 s/ Solid flux over dense zone
Grad W=m2 Incident radiation
h var. Step size
h J/kg Spec. enthalpy
hE var. Function vector
htota J/kg Total spec. enthalpy
H – Rotation matrix (DEM model)
H m Height
H J Enthalpy
HRea J Reaction enthalpy
Ho J/kg Upper heating value
Hu J/kg Lower heating value
Hucompl J/kg Lower heating value + fuel preheating
(continued)
Nomenclature xxi

i – Numerator, coordinate in the index room
.i; j; k/
i – Imaginary number
iel A=m2 Electrical current density
I W=.m2 rad/ Spectral intensity (radiation intensity)
I W=.m2 rad) Spectral intensity at the wavelength
Ib W=.m2 rad) Black body intensity at the wavelength
Iel A Electric current
Iext kg/m2 Inertia of external systems
Iint kg/m2 Inertia of internal systems
I0 – Modified Bessel function
IEP kg m/s Momentum vector of particles
IP kg m/s2 Momentum flux
= – Imaginary part
j – Numerator, coordinate in the index room
.i; j; k/
jA mol/(m2 s/ Diffusion density
jA kg/(m2 s/ Mass-related diffusion density
Jx var. Jacobian matrix
J – Sum of shape functions
J m4 Area moment of inertia (second moment of
inertia)
JP kg m2 Mass moment of inertia of a particle
P
JE var. Total flux
k – Numerator, coefficient, constant, coordinate
in the index room (i; j; k)
k var. Frequency factor or chemical rate
k m2=s2 Kinetic turbulence energy
k W=.m2 K/ Overall heat transfer coefficient
kE var. Coefficient vector in the Runge-Kutta method
k1 1/s Component of the speed of reaction of
component 1
kab;Sorb 1/s Attrition rate constant for a sorbent
kb – Boolean number
kg m/s Mass transfer coefficient
kComp kg1=n =s Constant of the reaction rate
kRea var. Chemical rate constant
ko l/(mol s) Arrhenius parameter (frequency factor)
kvol mol/(m3 s/ Volumetric chemical rate constant
(continued)
xxii Nomenclature

ko; ab; Sorb 1/s Frequency factor
kBo J/K Boltzmann constant 1:38062 1023
kP N/m Spring stiffness of a particle (DEM model)
kPr Nm Torsional spring stiffness of a particle (DEM
model)
kR – Surface roughness of a pipe
kSulf ; RS m/s Chemical rate constant according to
Ramachandran and Smith
kS 1/s Chemical rate constant
k.xi / var Confidence interval
K l/s Constants of transformation
K – Correction term
K1 – Correction factor to affect the temperature-
dependent property variations
K2 – Correction factor for the thermal and hydro-
dynamic start at short tube length
K1;FB ; 1/s Exchange coefficient for the solid replace-
ment
K2;FB Exchange coefficient for the solid replace-
ment
K1;2 ; K3 – p Equilibrium constant
Kc m/(s K/ Coefficient for the sound velocity
Ko – Konakow number
Kp kg/(N/m2 / Pressure storage capacity
Ksulf m/s Spec. reaction rate of sulfation in the model
of Dennis and Hayhurst (1986)
KG var. Equilibrium constant
KP var. Control parameter, amplification factor
KI var. Constant of integration for a controller
l; L m Length, characteristic length, distance,
numerator
lKo m Kolmogorov microscale
lTa m Taylor length scale
L var. Number of reaction equations
L˝G var. Differential operator
m kg Mass
m – Numerator
mi kg Mass of component i
mR kg/m Mass per unit tube length
mP kg/s Mass flow
(continued)
Nomenclature xxiii

mP i kg/s Mass flow of component i
mP Flux kg/(m2 s/ Mass flux (mass density)
mP Flux;d kg/(m2 s/ Upward solid mass flow density at the height
of the dense bed
mP Flux;TDH kg/(m2 s/ Solids flux over TDH
mP U kg/s Circulation mass flow
M kg/kmol Molar mass
MP Nm Torque acting on the particle
Mtr 1/s Transfer rate
n – Quantity, exponent, numerator
nB – Exponent for the calculation of the spec.
surface of the char
nAir – Excess air coefficient
npol – Polytropic exponent
ni mol Molar number of a substance i, e.g., i D Ca,
amount of substance
nPi mol/h Charged or discharged molar mass of a frac-
tion i
nrad – Refractive index
n – Number of influencing variables
nE – Normal vector
Nn – Finite number of n
Nrad;Wa – Conduction to radiation parameter at the wall
Nsub – Subcooling number
Npch – Phase change number
NP – Number of the considered particle size
classes
NP P;j 1/s Particle flow of the jth trajectory
oi var. Shape function
Oi var. Weighting function
p N=m2 Pressure
pH2 O;g N=m2 Partial pressure of hydrogen in the ambient
gas phase
p O2 N=m2 Partial pressure of oxygen
pij N=m2 Stress tensor
p N=m2 Pressure difference
cm3 g1=4
P Parachor
s1=2 mol
P W Power
P – Product, calculation point
(continued)
xxiv Nomenclature

P1 m=s3=4 Parameter in the model of Dennis and Hay-
hurst (1986)
hurst (1986)
hurst (1986)
hurst (1986)
PF W Furnace capacity
P.˚/ – Probability density function (pdf) for
the variable ˚
PSG W Steam generator power command
Pu – Point
PV – Calculation point for vectorial quantities
Px – Projection matrix of the measurement data
Py – Projection matrix of the free variables
P – Projection matrix of the side conditions
q J=m2 Heat flux
qP W=m2 Heat flux density
qPVo W=m3 Heat per volume
qP W=m3 Net energy rate per unit volume between fine
structure and the neighborhood
q00g W=m2 Heat flow over the circumference of the
boundary layer of a two-phase flow
q000
g W=m3 Volumetric heat source of a two-phase flow
Q J Heat
QP W Heat flow
r m Radius
r J/kg Heat of vaporization (latent heat)
r – Rang of a matrix
r var. Variable from PECE
rbend m Radius of the elbow
rS1 m Threshold radius of the calcination
rS2 m Boundary radius of sulfation
rE m Distance vector
rE – Vector of residue
rE m Position of the control volume in the space in
case of radiation
r – Rang of the dimension matrix
< J/(mol K) Universal gas constant
(continued)
Nomenclature xxv

R J/(kg K) Gas constant
R var. Spec. resistance
R2B – Coefficient of determination
Rdiff ms/kg Spec. diffusion resistance
Rel m/S = ˝m Spec. electrical resistance
Rlz 1/s Extension of reaction
RR 1/s Spec. friction resistance for a tube
R mK/W Spec. thermal resistance
R ms/kg Spec. friction resistance
R – Residuum, optimization function
Ri – Equation for the residuum
R – System of all real number
RPBg kg/(kg s) Actual formation velocity of a certain com-
ponent
RPi mol/s Reaction rate of the substance i, e.g., i D SO2
RPvol mol/(m3 s/ Reaction rate of a substance per unit volume
RPtr kg/(m3 s/ Mass transfer rate per unit volume
RE var. Vector of functions in the Runge-Kutta
method
Rel – Relaxation factor
RC – Raw coal
s J/(kg K) Spec. entropy
s m Path length
s – Non dimensional path length
s – Solid
si var. Estimated value of the root mean square devi-
ation, standard deviation
s2i var. Variance
si;j var. Covariance
sE – Unit vector in the direction of the incident
radiation
sfin m Fin width
sEsca – Unit vector in the direction of scattering
sx m Laplace variable location
sWa m Wall thickness
s s Laplace variable time
S – Strouhal number
S – Node for the stream of particles
S var. General source-sink-storage term
(continued)
xxvi Nomenclature

Sc var. Constant part of the linearized source—
particularly sink term
Sf – Degree of saturation of liquids
Seq m Equivalent layer thickness
Si – Signal
Sp var. Proportional part of the linearized source—
particularly sink term
Sx – Covariance matrix of measurements xE
S var. Source, sink of the general spec. balance
variable
t m Pitch
tl m Longitudinal pitch
tq m Transversal pitch
tfin m Fin pitch
tE – Tangential unit vector
T K Temperature
T m Depth
T s Periodic time (DEM model)
Tatm s/(N/m2 / Reciprocal value of the storage pressure
change velocity at mP HP D mP HP0
Tp s Pressure storage time constant
TF s Time constant of the time delay of heat
release of firing system
Tn K “Nose” temperature
Tit var. Controller parameter, integral time
TR s Time constant of the transfer function of the
heated incompressible fluid flow in a pipe
(pipe storage time constant)
Tth s Time constant of the thermal HP steam flow
change inertia
TV – Turbine valve
Tv s Time constant of the virtual steam generator
Tdt var. Controller parameter, derivative time
u J/kg Spec. internal energy
u – Nondimensional longitude coordinate
uf – Function
ui – ith approximation value
us – Nondimensional path-dependent coordinate
U J Internal energy
U m Circumference
(continued)
Nomenclature xxvii

UD – Circulation number
Uel V Electric voltage
URea J Reaction energy
v m3 =kg Spec. volume
v – Nondimensional longitude coordinate
vE – Vector of improvements of the measured data
vf – Function
vs – Nondimensional path-dependent coordinate
V m3 Volume
V – Nondimensional volume of a liquid bridge
VP m3 =s Volume flow
VP B m3 =s Volume flow in a bubble phase
Vmol cm3 =mol Molar volume of a substance
V95;i – 95 % confidence interval
VC var. Volatile components
w m/s Velocity
wCov 1/s Conversion velocity of a reaction
w1 m/s Flow rate
w# K/s Change velocity of the temperature
wi – Weighting function
wGK m/s Interstitial gas velocity
wRea mol/(m3 s/ Reaction rate
wE var. Vector of improvements of free variables
W J Heat source or sink
WVo J=m3 Volumetric heat source or sink
Wi kg/mol Molecular weight of the substance i
x m Coordinate, lateral length
x – Nondimensional length
x var. State variable, variable
xE var. Vector of variables
xC – Real part of a complex number
xD – Steam quality
xPD – Quality (mass fraction)
xE var. Algebraic vector of variables, functional
characteristics, vector of the measurement
values
X m Lateral length
X2ph – Martinelli parameter
(continued)
xxviii Nomenclature

X m3Sub =m3Mix Volume fraction (index: E educt, P product,
i; j substance)
y m Coordinate, lateral length, variable
yout – Output signal in a controller
yC – Imaginer part of a complex number
yinl – Inlet signal in a controller
yE – Differential vector of variables, functional
characteristics, vector of free variables
yE0 – Arbitrary starting values of free variables
Y kgSub =kgMix Mass content (index: E educt, P product, i; j
substance)
YH2 O – Water content (weight percent)
YP kg/kg Sum of the particle concentration
z m Coordinate
zC – Complex function
zE var. Variable vector
Z – Z-matrix of the Z-algorithm
Zi var. State variable
0 var. Zero matrix
Symbols Greek Letters

˛ – Coefficient
˛ W=.m2 K/ Heat transfer coefficient
˛n W=.m2 K/ Averaged heat transfer coefficient at n tubes
˛fg m3Gas =m3Mix Gas volume content
˛ka – Rate of calcination
˛A – Correction factor for friction and contraction
in a valve (coefficient of discharge)
˛ – Bearing stress excess factor
ˇ – Coefficient
ˇ kg/(m3 s/ Resistance coefficient (inter phase momen-
tum transfer coefficient; DEM model)
ˇSub kg/(m2 s/ Mass transfer coefficient
ˇ# 1/K Linear expansion coefficient
ˇAB kg/(m2 s/ Sliding friction coefficient
ˇpor;g m/s Mass transfer coefficient: gas/particle pores
(continued)
Nomenclature xxix

ˇt K/s Temperature change velocity
ˇ0 – Impact parameter (DEM model)

E – Coefficient vector of the Runge-Kutta method

– Model constant of the turbulence models

Fs – Mass percentage of the fine-structure-region
related to the total mass

Fs – Mass percentage of the fine structure from the
fine-structure-region

Gk – Mass percentage of a specific size class
related to the total mass
kgMix /(m s) Diffusion coefficient
var. Exchange coefficient
2ph kg/(m3 s/ Volumetric mass transfer rate liquid-gas
P kg/(m3 s/ Volumetric mass transfer rate solid-gas
rad – Radiation parameter
•ij – Kronecker delta
• – Dirac’s delta function
• m Boundary layer thickness
• m Penetration depth
•Ft m Film thickness of the condensate
•lay m Layer thickness of a pore
ıE var. Coefficient vector in the Runge-Kutta method
ı m Depth of penetration (DEM model)
ıR – Total differential of the optimization function
ırad – Visibility factor
ıFe var. Error
ıFe;set var. Required accuracy
ıL var. Total differential
– Difference
s Time step
P s Time step of a particle (DEM model)
#m K Average temperature difference
#log K Average logarithmic temperature difference
– Wavelength interval
– Laplace operator
" m2 =s3 Turbulent dissipation rate
" – Emissivity
" – Nondimensional temperature change
"break – Termination criterion
(continued)
xxx Nomenclature

"mGra;0 – Initial porosity of the micro grains
"A J Force constant of component A
"f m3Fluid =m3compl Porosity of the fluid phase
"P m3Particle =m3compl Porosity
"Por m2Pore =m2compl Part of the pores at the total surface area of
the particles
" var. Limit for ˚
"i J Lennard-Jones force constant
– Pressure loss coefficient
R – Damping factor of the tubes
– Efficiency
fin – Fin efficiency
P;Da kg/s Damping parameter of the particles
rP;Da Nms Rotational damper coefficient of the particles
ı
# C Temperature
ı
#s C Boiling temperature
# – Nondimensional temperature
– Angle
m3Sub =m3compl Volume fraction
– Isentropic exponent
el S/m Electrical conductivity
D – Form constant of the transfer function of the
heated incompressible fluid flow
W/(m K) Thermal conductivity
E var. Lagrange multiplier
P 1/s Coefficient of the penetration depth (DEM
model)
Fric – Friction coefficient
lay m Solid layer
rad W/(m K) “Radiation conductivity”
– Conversion
kg/(ms) Dynamic viscosity
kg/kg To 1 kg fuel-related mass
dyn – Impact parameter, particularly dynamic fric-
tion coefficient (DEM model)
rf m Rolling friction coefficient (DEM model)
0rf s Rolling friction coefficient (DEM model)
turb kg/(ms) Turbulent vortex viscosity
m2 =s Kinematic viscosity
(continued)
Nomenclature xxxi

– Stoichiometric coefficient
q – Poisson’s number
– Ratio
l – Longitudinal spacing ratio
q – Transverse spacing ratio
diss – Part of the energy dissipation at the
gas-liquid interface
Hyb – Ratio between central and
UPSTREAM discretization
U kgdc =kgcompl Part of the feedwater mass flow, which enters
the downcomer inlet
E v/
. E var. Lagrange function
– Correction factor
˘ – Pressure ratio, product
% kg/m3 Density
%mol mol/m3 Molar density
% kg/m3 Suspension density (solid and gas phase)
rad – Wall reflectivity
N/m Surface tension
rad W=.m2 K4 / Stefan-Boltzmann constant
.5:67051 108 W=.m2 K4 //
ij N=m2 Normal stress
ij N=m2 Stress tensor
A Å Force constant of component A
i Å Lennard-Jones force constant
i – Standard deviation
i2 – Variance
B=Z=# N=m2 Creep rupture strength for Z hours at temper-
ature #
cas N=m2 Stress in the casing
k – Constant of the turbulence models
sca – Scattering coefficient
th N=m2 Thermal stress
0:2 N=m2 Yield point (0.2 % elastic limit)
0:2=# N=m2 Hot yield point at temperature #
" – Constant of the turbulence models
˙ – Sum
s Time
N=m2 Shear strain
(continued)
xxxii Nomenclature

ij N=m2 Shear stress tensor
D s (Steam) Medium storage time constant
Ko s Kolmogorov measure of time
P s Particle relaxation time
R s Tube storage time constant
rad – Transmission coefficient, transmission
factor
t s Processing time, dead time, operating time
tor – Tortuosity factor
s Characteristic residence time inside of the
fine structures
– Non dimensional time
' – Angle
'.ei / var. Error distribution function (probability den-
sity function of the errors)
'mat – Moisture of the material
'Air – Relative air moisture
'rel rad Relative rotation angle between impact part-
ners (DEM model)
var. General spec. balance variable
P m3Sub =m3compl Volumetric solid concentration over TDH
d m3Sub =m3compl Volumetric solid concentration at the end of
the dense bed
P m3Sub =m3compl Volumetric solid concentration P D .1 "p /
˚ – Phase function
˚2 – Two-phase multiplier
– Angle
Fs – Part of the mass of the fine structure, which
can react
Sorb J/kg Energy part from the fluidization gas to the
particle in the combustion chamber
rad – Fitting function (slip coefficient in Rosseland
radiation model)
– Porosity
molSub =molMix Mole content
– Quality rating of the combustion chamber
surface
var. Lagrange multiplier
compl – Total irradiating number
k var. Adjoint variable
(continued)
Nomenclature xxxiii

! – Factor of the variance for the free variables
˝ rad Dihedral angle of the radiation
˝ 1/s Angular velocity, pulsatance
L̋E – Unit vector of the rotational velocity of a
particle (DEM model)
˝diff 1/s Collision integral
˝sca rad Dihedral angle of the scattered radiation
˝compr – Nondimensional compressor number
˝G m, m2 , m3 Domain
@˝G m, m2 , m3 Rand, surface area in 3D
Subscripts
Symbol Notation
˛ Component
a Outside
ab Abrasion, to flow off
acc Accumulated
act Actual, actual value
abs Absorption
abso Absolute
ad Adiabatic
add Additionally
A Based on the surface area, cross-section area
AB From component A to component B
Ac Acceleration
Act Activation
Adh Adhesion
Ash Ash
Air; dr Dry air
Air; moi Humid (moist) air
Air; st Stoichiometric air
b Bottom, face
bend Elbow, bend
bin Binary
bl Boundary layer
(continued)
xxxiv Nomenclature
Symbol Notation
bl1 Outside of the boundary layer
blow Blow down
buo Burnout, burnup rate
bouy Buoyancy
brake Brake
break Break off
bundle Bundle
B Bottom, definition point, bubble
Bal Balance
Bas Basset
Bed Bed material
Beetstra Beetstra
Bind Binding
Bo Boltzmann
Bu Bubble
Bundle Bundle
ca Calcination
calc Calculated
cas Casing
char Characteristic
chem Chemical
cd Conduction (heat conduction)
cl Curvilinear
clad Clad, hull
col Collision
compl Complete
compr Compressor
cond Condensed
config Configuration
const Constant
consu Consumed, consumer
conv Convective
cool Cooling
corr Correction
coun Countercurrent
crit Critical
crys Crystallization
curr Current, actual, instantaneous
C Carbon, complex number
(continued)
Nomenclature xxxv
Symbol Notation
CA Char and ash
Cap Capillary
Ce Construction element
Char Char
CO2 Carbon dioxide
Coal Coal
Comp Component
Cont Contact
CP Convection pass
Core Core
Cov Conversion
Cube Cube
CV Control volume
d Dense bed
dt Derivative time
dc Downcomer
diff Diffusive, diffusion
diss Dissipation
drag Drag
dru Drum
dry Drying
D Steam
Da Damping
Dea Deaeration
Drop Drop
e East surface
e Equilibrium term in the stress tensor
eff Effective
el Electrical
env Environment
eq Equivalent
ext External
E East definition point, reactant
EDC Eddy-dissipation-concept
EDM Eddy-dissipation-model
En End, end point
Eq Equilibrium
Elst Electrostatics
Evap Evaporation, evaporator
(continued)
xxxvi Nomenclature
Symbol Notation
f Fluid, liquid
f !P Fluid-particle interaction
f0 The fluid exist as pure liquid
fc Allowance casing
feed Feedwater
fix Fix
fin Fin
fo Fouling, dirt
fr Freeboard, free, amount of exemption
F Fire, heat release of firing system
FB Fluidized bed
Ff Flame front
Fgas Flue gas, off gas
Fi Field
Fla Flame
FlaZ Flame zone
Flux Related to the area
Fric Friction
Fs Fine structure
Ft Film thickness
Fuel Fuel
Fur Furnace, combustion chamber
FVM Finite volume method
g Gas phase, gas
g0 The fluid exist as pure gas, particularly steam
glass Glass phase
gr Great
grav Gravitation
G Generator
Gk Magnitude, size range
Gra Grain
GT Gas turbine
h Enthalpy balance, hot (heat-dissipating surface) side of a
heat exchanger
hd Header
heat Heating
hem Hemisphere
hyd Hydraulic
hygrosc Hygroscopic
(continued)
Nomenclature xxxvii
Symbol Notation
H Hydrogen
HP High pressure
H2 Hydrogen
H2 O Water
Hyb Hybrid
i Direction index tensor/vector, number index
in Inside
inl Inlet, incoming medium, incoming flow
int Internal
intr Intrinsic
isen Isentropic
it Integral time
Inj Injection
Iphace Interphase liquid-gas
j Direction index tensor/vector, number index
k Direction index tensor/vector, number index, cold (heat-
absorbing surface) side of a heat exchanger
kin Kinetic
Ko Kolmogorov
KL Kunii and Levenspiel
l Longitudinal, liquid
lam Laminar
lay Layer
lim Limes
log Logarithmic
loss Loss
lsd Lower second diagonal
lz Running number
Lap Laplace
Lime Limestone
LS Live steam
m Middle, center
mag Magnetic
mat Material
max Maximum
mc Mechanism
md Main diagonal
mech Mechanical
melt Melted mass
(continued)
xxxviii Nomenclature
Symbol Notation
mf Minimum fluidization
mGra Micrograin
min Minimum
mineral Mineral
mol Molar
mole Molecular
mom Momentum
moul Moulded part
M Medium
Mag Magnus
Measurement Measurement
Mix Mixture
n North face
nb Neighbor
net Net
nt “Nose temperature”
N North definition point, finite number,
greater value of n, nitrogen
NO Nitrogen monoxide
N2 Nitrogen
o Top face, east face, top
occ Occurrence
out Outlet, setting out
oxi Oxidant
O Surface, east definition point
O2 Oxygen
p Proportional
par Parallel
part Part
pc Pseudo-critical
ph Physical
pol Polytropic
pr Pressure
pyr Pyrolysis
P Point, compass notation
P Particle, product
P!f Particle fluid interaction
PECE Predictor corrector method
Por Pore
(continued)
Nomenclature xxxix
Symbol Notation
Prod Product
q Transverse
ra Radius
rad Radiation
real Real
rec Recirculation
red Reduced
ref Reference
rel Relatively
req Required
riser Riser tube
rf Rolling friction
rot Rotation
rt Residence time
rupt Rupture
R Tube, pipe
RaZ Radiation zone
RC Raw coal
Rea Reaction
React Reactor
Resi Resistance
Rest Rest
RH Re heater
Ring Ring
Rm Radiometer
Ro Room
Rt Rotor
s South face, solid
sca Scattering
sd Shut down
set Set point
sg Search grid
sgc Search grid cell
single Single
sink Sink
slid Sliding
sm Small
soft Softening
sol Solidification, solid particularly hard
(continued)
xl Nomenclature
Symbol Notation
st Static, stoichiometric air
start Start, initial
stat Steady state
stH Static height
stO Stoichiometric oxygen
spec Specific
sphere Sphere
sup Supplied, fed
S South definition point, sound, sulfur
Saf Saffman
Sat Saturation
Seg Sealing
SG Steam generator
SH Reheater, super heater
Sorb Sorbent
Stg Storage
SpQS Source term for source and sinks
Spring Spring
St Steel
ST Steam turbine
Sub Substance
Sulf Sulfur, sulfating
t Top, surface
tap Tap
th Thermal
te Terminal/sinking, velocity of descent
theo Theoretical
tmp Temporarily
tr Transfer
tt Transit time
turb Turbulent
T Top, definition point, temperature
Ta Taylor
TDH Transport disengaging height
Turb Turbine
Turbv Turbine valve opening
u Bottom side, below
unbal Unbalanced
uncon Unconsumed
(continued)
Nomenclature xli
Symbol Notation
up Upward
usd Upper second diagonal
U Subcooled
v Term for the unbalance in the stress tensor
vf Velocity of formation
virt Virtual
vol Volumetric
Van Van der Waals
VM Volatile matter
Vo Volume
VV Void volume
w West surface
waf Water- and ash-free
wei Weighted
W West definition point
Wa Wall
x; y; z Direction in the rectangular, Cartesian coordinate system,
component of a vector in this direction
Wavelength
The general, specific variable
˝G Domain
@˝G Boundary, surface area in 3D
1 Infinite
0 Initial condition, initial state, based on the superficial con-
ditions
1ph Single phase
2ph Two phase
1; 2; 3 or Direction x; y; z, respectively, x1 ; x2 ; x3 in rectangular coor-
i; j; k dinates
Nondimensional
Superscripts
Symbol Notation
Average value, integral average value
Approximate value, quantity of the fine structures
Approximate value after the first corrector step of the PISO
method
(continued)
xlii Nomenclature
Symbol Notation
Approximate value after the second corrector step of the PISO
method
0
Correction value, fluctuation or deviation of a time averaged
quantity, boiling water, derivation
00
Saturated vapor, second derivation
O Pseudo-value, first correction value of the PISO method
OO Second correction value of the PISO method
!
Vector
Time derivation of a variable
Q Double step size
a General exponent
b General exponent
C Convective
D Diffusive
j jth step in the predictor corrector method
KV Control volume
m Number of steps taken into account in the predictor corrector
method
n General exponent, order of reaction, normal direction
r Rolling friction
rel Relatively
res Resulting
T
Transpose
t Tangential direction
0 Previous time step, condition in the surrounding fluid, actual
step in the predictor corrector method
.0/ Prior of a colliding with a particle
C In positive direction until the boundary
In negative direction until the boundary
Iteration step
Dimensionless Numbers
Symbol Notation
Ar D .%P %F /dP3 g/(%F 2 / Archimedes number
Bi D ˛l/ Biot number
Ec D w2 =cp jT f TWa j Eckert number
Fo D a /l2 Fourier number
(continued)
Nomenclature xliii
Symbol Notation
Fr D w2 /gl Froude number
Kn D l=lchar Knudsen number
Ma D w/wS Mach number
Nu D ˛l/ Nusselt number
Pe D wl/a Péclet number
Ph D cpf .#Sat #Wa //r Phase change number
Pr D cp / Prandtl number
Re D wl/ Reynolds number
S D fda /w Strouhal number
Sc D /Dbin Schmidt number
Sh D ˇSub l/ Sherwood number
Stk D char =P;relax Stokes number
We D w2 %d/ Weber number
D cp /cv Isentropic exponent of a gas
Mathematical Operator
Symbol Notation
Cov./ Covariance
Var./ Variance
Difference
ıL Total particularly complete differen-
tial
= Imaginary part
Lfg Laplace operator
L1 fg Back-transformation
_ Logical OR
^ Logical AND
† Sum
… Product
@wx @wy @wz
divwE D C C Divergence of a vector is a scalar
@x @y @z
@# @# @#
grad# D ex C ey C ez Gradient of a scalar is a vector
@x @y @z
@2 @2 @2
D 2 C 2 C 2 Laplace operator “delta”
@x @y @z
@ @ @
rD ex C ey C ez Hamilton operator “nabla”
@x @y @z
Chapter 1
Introduction
Because it is not worthy for an excellent man to spend valuable hours as a slave in the cellar
of simple calculations. These tasks could be passed on without concern if we had machines.
Gottfried Wilhelm Leibniz, 1646–1716
1.1 Design and Simulation
“Multiply the square of the cylinder diameter in inches by the piston speed in feet
per minute. Divide the product by 500. The quotient is the required boiler area
in square feet that comes into contact with fire” (Schäff 1982). How easy “boiler
calculation” was in James Watt’s time (1736–1819)! However, costly subsequent
changes to heating surfaces and furnaces were commonplace until the second half
of the last century.
Significant improvements were brought about by a book (Nuber 1967) published
for the first time in 1921—“Wärmetechnische Berechnung der Feuerungs- und
Dampfkesselanlagen” (Thermal calculation of furnace and boiler systems)—
of which many revised editions were later published. Then there were of
course the manuals published by WKV—Wasserrohrkesselverband Düsseldorf
(Watertube Boilers Association of Dusseldorf)—and the later FDBR Buch—
Fachverband Dampferzeuger-, Behälter- und Rohrleitungsbau (Association of
Steam Boiler, Pressure Vessel, and Piping Manufacturers). All of these manuals
contained precise calculation procedures, but they were not generally accessible.
The latter was published in part by Schuhmacher and Waldman (1972). Basic
calculation methods were also published by, e.g., Ledinegg (1952), Fryling (1966),
Doležal (1972), and Singer (1981) and in more recent years by Brandt (1985),
Brandt (1995), Brandt (1999a), and Brandt (1999b).
Marquardt (1999) distinguishes between declarative representations of the mod-
els (symbolic, mathematical formulas, which generally portray the arguably nec-
essary preliminary steps for the models, including those for the calculation and
© Springer-Verlag Wien 2017 1

H. Walter, B. Epple (eds.), Numerical Simulation of Power Plants
and Firing Systems, DOI 10.1007/978-3-7091-4855-6_1
2 1 Introduction
simulation of power plants) and their procedural representations (executable pro-

gram codes). It also makes a difference whether the integration of other models
had already been considered (a priori—Marquardt (1999)) or followed later (a
posteriori—Marquardt (1999)), in any case, appropriate interfaces must exist or be
created. It is certainly interesting to compare the methods and solutions for this
problem (which, by the way, was also encountered in process engineering, where
it led to modeling languages such as ASPEN, SPEEDUP, DIVA, ACM, GPROMS,
ROMEO, and MODELICA (see Marquardt (1999)) with the development of energy
technology.
However, let us first take a look at a definition from Marquardt (1999) (adopted
from Motard et al. (1975)) and generalize it here: “Simulation is the representation
of a process by a mathematical model and its (numerical or analytical) solution, in
order to gain information about the process and the process behavior.”
If we ignore the centrifugal governor for steam engines, invented and patented
in 1788 by James Watt, but first calculated in 1868 by J. Maxwell, one of the first
simulations was the dissertation by Profos (1944) a dynamic simulation in the area
of steam generation engineering. It involved (inter alia) a superheater simulation and
steam temperature control.
In the 1950s and 1960s of the last century, the manufacturers of steam generators
developed programs that recalculated geometrically predetermined steam generators
with steady-state full loads and transient part loads, meaning that the actual design
was roughly calculated by hand or on the basis of similar installations. These
programs are still used today (Leithner 1976).
As shown in Fig. 1.1 the specification of the geometry and other parameters such
as fuel properties, and feedwater and live steam temperatures lead to a simulation or
analysis of the process, followed by the calculation of fuel flow, air flow, temperature
at the inlets and outlets of the heating surfaces, and efficiency. What we would
really like to have of course is an inverse solution—we know our ideal steam flow,
Direct
problem
Analysis
Simulation
Given Calculated
Reactor (process model) Process properties:

Process structure Steam generator Temperature distribution
Geometrical data (power plant model) Concentration
Some operating data Steady-state Efficiency
Transient / dynamic Pressure loss or -distribution
Measure of quality (costs)

Required
Desired
Optimization
Synthesis
Inverse problem
Fig. 1.1 Direct and inverse problem; analysis and synthesis adapted from (Marquardt 1999)
1.1 Design and Simulation 3
efficiency, etc., and the program should provide the most inexpensive design of a
suitable steam-generating unit.
In the 1980s and 1990s of the last century, programs were developed that
calculated the inverse process, i.e., the actual design based on practical experiences.
These experiences were set down in diagrams, for example, or in equations of
cross-sectional and volumetric loads of boiler combustion chambers, maximum per-
missible velocities, etc. (e.g., Wang (1990)). Optimization programs also emerged
for the first time during this period (Leithner et al. 1996b; Löhr et al. 1996). Inverse
problems can usually only be solved iteratively. Optimization processes can also be
performed exergo-economically (Bejan et al. 1996).
In the 1960s of the last century, programs were already being developed for the
steady-state calculation of entire power plant cycles and then continually improved;
and in the 1980s and 1990s of the last century, these programs were used to
optimize power plant cycles. The thesis of Stamatelopoulos (1995) on the steady-
state calculation and optimization of power plant cycles contains an overview of this
work (see also Löhr et al. (1996), Löhr et al. (1998)). In Giglmayr et al. (2001) these
steady-state cycle calculation programs such as EBSILON and Gate Cycle (et alia)
are compared in great detail. The program APROS has since been added to the list.
Parallel to the development of steady-state calculations of steam generators and
power plants, simulation programs were used for transient processes such as load
changes and ultimately also for startup and shutdown procedures and malfunctions;
initially for individual components, then finally developed for steam generators and
power plants. Since 1977, for instance, they have been used for nuclear power plant
simulators and for simulators of conventional power plants in the VGB Power Plant
School since 1986.
Already in 1976 the VDI/VDE—Gesellschaft Meß- und Regelungstechnik
(GMR) (German Society for Mechanical/Electrical Engineers—Society for Measur-
ing and Control Technique) published a catalogue of process models—mathematical
models for the simulation of the stationary and dynamic behavior of technical
processes (VDI/VDE 1976) including models for steam generators, steam and
gas turbines, jet engines, electric motors, tank levels and also continuous casting
processes and rolling mills.
Besides the work of (Profos 1944) mentioned above and the works of (Läubli
and Acklin 1960), (Läubli et al. 1984), reference can be made to the publications
of (Doležal 1954), (Doležal 1958), (Doležal 1961), (Doležal 1962), (Doležal 1972),
(Doležal 1973), (Doležal 1979) and to the dissertations which contain an overview
of relevant publications, in particular: (Rohse 1995), (Kammer 1977), (Rettemeier
1982), (Grosse-Dunker 1987), (Heitmüller 1987), (Hönig 1980), (Löhr 1999),
(Döring 1995), (Leithner et al. 1996a), (Leithner 1974), (Ufert 1996), (Leithner and
Linzer 1975), (Ngoma 2001), (Wippel 2001), and (Leithner 1980b).
In the 1970s of the last century, the first programs for three-dimensional combus-
tion chamber simulation emerged (Löhner 1971; Richter 1978). The combustion
chamber simulation program FLOREAN was developed in the InES (Institute
of Energy and Process Systems Engineering; former Institute for Heat and Fuel
Technologies) of the Technical University of Braunschweig (Vockrodt 1994; Müller
4 1 Introduction
1992; Schulz 1994; Müller 1994; Müller and Heitmüller 1997; Schiller 1999;
Fischer 1999; Vonderbank 1994; Päuker et al. 2000), and programs like this also
exist at the Universities of Bochum and Stuttgart. There are also commercial
CFD programs which enable such simulations, e.g., ANSYS FLUENT, ANSYS
CFX, etc. The program package ESTOS (Epple and Stöhle 2005d) was created at
the TU Darmstadt; it simulates furnaces and can be combined with commercial
CFD software packages like ANSYS FLUENT, ANSYS CFX, etc. In this case
the commercial program package is only used as a platform to enable the self-
programmed and validated furnace model to be used via an open programming
interface (User Defined Function, UDF). The latest development at the InES deals
with mineral transformation in combustion chambers and the prediction of slagging
(Bozic et al. 2000; Božić 2002; Hoppe 2005; Magda 2012; Strelow 2013).
CAD was also used in the 1970s, first for individual components, then for the
entire steam generator (Leithner 1976) and eventually a complete power plant
(Gajewski et al. 1999); today it is being further developed by “parametric design.”
In retrospect—and as was to be expected—the development that has been
mainly determined by the turbulent rise of computer performance (coupled with
a simultaneous drop in PC prices) has not exactly run a straight course, nor have
the various elements involved been aligned with one another. One example of this
is the separate—and still-prevalent—development of the steam generator, turbine,
and cycle calculation programs. The consequence of these separate calculations
was that the steam generator, steam turbine, preheater and cooling tower, etc.,
were not matched to one another, something that was only resolved in “boiler
turbine-matching conferences” after the supplier had been awarded the contract, or
was only noticed during operation due to a superfluous feedwater-preheater stage,
for instance. Such plants are of course far from being optimal as regards design
and operation. Even today, steady-state and transient programs and evaluation
or validation programs for steam generators are completely independent of one
another, although they are based on the same balance, transport and conversion
equations for mass, substances, energy, and momentum. Other relationships for
heat transfer, pressure drops, physical characteristics, etc., are often used, creating
unavoidable differences in the results (see Fig. 1.2).
One particular focus of this book is therefore to convey these relationships to
the reader. According to Einstein, a model should be as simple as possible but as
complex as it needs to be. And modern PCs (and certainly not the larger computers)
no longer force us to seek simpler solutions due to limited memory and long
computing times.
To avoid being “nailed down” from the outset by having to specify which
variables have to resolve the system of equations, we recommend the establishment
of an implicit system of equations, in which certain variables are specified and
the rest can be calculated. Before starting the calculation, it is important to check
whether or not the system of equations can be solved and if it is well posed
(Apascaritei 2008). Object-oriented programming techniques such as XML and
C++ should also be used, together with a graphical user interface to facilitate the
operation (Witkowski 2006; Hauschke 2014).
1.2 Integration into Surrounding Systems and Life Cycle Modeling 5
Parameter and
Required variables: Required variables:
temperatures, pressures,
configuration
Part load Design Heating surfaces for given
etc. for given heating optimization
steady-state steady-state pressures, temperatures,
surfaces and given fuel in accordance steamflow, etc.
flow with cost criteria
System of equations
Balance equations for mass,
substances, momentum and energy
Transport equations
Material properties
Required variables: Required variables:

timeframe of Measuring error in
Measurement,
temperatures, pressures, Dynamic Optimization given heating surfaces
etc. for given heating Validation and measurement values
transient of application
surfaces and e.g. fuel steady-state for pressures, temperatures,
flow that varies with time fuel flows, etc.
Control systems Plant management,
and simulators "over-determined
system of equations"”
Fig. 1.2 Use of the basic system of equations for analysis and synthesis
1.2 Integration into Surrounding Systems and Life Cycle

Modeling
A power plant circuit is also embedded in an environment, e.g., in the atmosphere,

which determines the conditions in the cooling tower and consequently in the
condenser, in the electrical network with consumers and other power plants, and
ultimately in a company which wants to produce electricity through the operation
of the plant and of course make profits.
If the influence of these surrounding systems is focused on a particular power
plant or the effect of this plant on the surrounding systems is part of the study,
these systems must be included in the simulation in one form or another (fixed or
variable parameters, very simplified models). This leads to increasingly complex
model structures with horizontal and/or vertical integration, as shown in Fig. 1.3.
However, very often we find only poor connections or even none at all, so
the connections are executed by the person in charge. For example, data must be
extracted from CAD files and transferred to steady-state and transient simulation
programs as well as data from steady-state programs to transient programs, or
conversely, data from design programs to CAD programs (parametric design), etc.
The use of PCs for organizational and commercial purposes naturally creates
the desire not only to integrate technical, organizational, and commercial data on
the plant’s life cycle management, but also to see an increasingly PC-oriented
coupling of operator experiences in various plants and systems (this is something
that the VGB (Technical Association of Large Power Plant Operators e. V. Essen)
has been doing through its committees and guide lines). Targeted and more accurate
feedback of plant operator experiences supplied to the relevant manufacturers will
6 1 Introduction
Electrical network Atmosphere District-heating networks
Power plant X Consumer Thermal power plant Y Combined heat and

power station
Steam generator Control
Condenser Steam generator Gas turbine Steam generator
Control Cooling tower Generator
Steam turbine
Feedwater pump
Furnace
Vertical integration Heating surfaces
Increasing level of detail
Air blower
Tubes Preheater
Header Combustion chamber
Connecting pipes Fuel supply (mills)
3D-simulation
Horizontal integration
Linking of the models of the plant
components for the plant model
Incorporated in the models: constructive data (geometry)
thermal and flow-technical data
materials/strength
physical properties
Fig. 1.3 Model integration, Source: (Marquardt 1999), supplemented
also encourage management contracts and service contracts to be drawn up between

owners, operators, and manufacturers.
We can deduce a distinct trend from the above paragraphs: In order to eliminate
tedious data transfer times and the associated possibility of faults, the integration of
different software systems will be promoted, at least within individual companies.
Since users will be reluctant to use others than their tested and tried programs,
interfaces or data transfer programs will presumably be interposed. In the long run,
however, it will pay off to develop higher-level program structures that can work
with both earlier programs and with new modules, enabling older programs to be
successively replaced by improved and detailed new developments.
Improvements will be achieved through more detailed modeling (see inter alia
Bozic et al. (2000), Božić (2002)) and/or the coupling of models in which, for
example, previously estimated marginal values have been included in simulations
(similar to Päuker et al. (2000))—or in other words, through vertical and horizontal
integration.
Of course the continuous (from planning to demolition) simulation (from
Marquardt (1999) termed modeling integration and life cycle modeling) will play
an increasingly important role.
Marquardt (1999) defines life cycle modeling as the formal representation of
the life cycle through an information model, the computer-aided application and
interpretation of which allows the efficient and holistic development of high-
capacity (production processes) power plants (Marquardt 1999).
1.3 Simulation and Experiments 7
Modern instrumentation and control systems with corporate information systems

already evince a relevant approach to some extent.
Ultimately (and at this point I would like to close this view of future develop-
ments), this development will lead to the “virtual power plant,” where all functions
are simulated and in which we can walk around (Leithner 2000).
1.3 Simulation and Experiments
To test simulation models, comparisons with analytical solutions and also (usually
unavoidable) with physical models are required, initially at least. The easiest way
of course is an experiment with a 1:1 model—because there can be absolutely no
doubt about the transferability. However, in some circumstances, certain operating
conditions cannot be created without a huge effort; explosions and crashes, etc., can
lead to the destruction of the model and increase the already high costs of the 1:1
model (in the automotive industry, however, these experiments are still being carried
out, running parallel to simulations). In large installations such as power plants and
chemical plants, this is not conceivable for cost reasons, so the smallest possible
models of individual critical components are used.
However, the transferability of the results must be ensured and to achieve this,
geometrical and physical similarity is required. This is guaranteed if the complete
set of dimensionless numbers that describe the processes in the model and in the
main versions match. In addition the influencing variables may not change, e.g., the
influence of gravity may not be negligibly slight while the Coulomb forces gain
considerable influence.
The Buckingham -theorem applies:
Each homogeneous function in the dimensions can be represented through a
function of a complete (n -r ) system of linearly independent, dimensionless
numbers. n D the number of influencing variables, r D the rank of the
dimensional matrix of influencing variables, in general the number of existing basic
dimensions.
If the n -r dimensionless ratios of the model and the main design are the same
and the measured values of the model can be transferred to the main design of the
model as a result, only r scales can be selected as required. This degree of freedom
seems to be unusually generous, but it is often not the case, because we naturally
wish to specify the length scale—and in addition, the other model scales, e.g., the
ratio of the velocities in the model and the main design should be limited or some
scales should be 1, e.g. if we wish to select the same fluid at the same pressure and
at the same temperature. So it is often necessary to use appropriate model fluids that
of course should preferably be non-toxic, inexpensive, etc.
One earlier, frequently used option was to utilize analog models, because, for
example, the measurement possibilities in analog models were simpler. This analogy
is based on the fact that different technical/physical processes—although described
by different physical variables—still obey the same equations. Table 1.1 gives
8
Table 1.1 Analog physical/technical issues

Laminar flow
Physical Heat transfer Mass transfer Conduction of elec- Momentum Mass transport lami- Power transmission in
process by conduction by diffusion tric current. transfer nar tube flow the gravitational field
Author Fourier Fick Ohm Newton – Newton
Potential (scalar) Temperature Mass concentr. Voltage Velocity Pressure
T ci Uel w p gx
Transport object Heat flow Mass flow of the Electr. current Impulse current Mass flow rate Power
component i
QP mP i Iel IP mP F
Proportionality Thermal Diffusion Electrical Dynamic Lubricity Mass
constant conductivity coefficient conductivity viscosity
el d2 321 m
Reference surface Heat transfer Mass transfer Conductor Friction surface Flow
surface surface cross-section cross-sectional
area
A A A A A –
Equation
(one-dimensional dT dci dUel dw A d2 dp dgx
QP D A mP i D A Iel D el A IP D A mP D FDm
steady-state) dx dx dx dx 32 dx dx
dT dc dU dw
Related equation qP D dx mP Flux;i D dxi iel D el dx D dx mP Flux D –
d2 dp
1 32 dx
1
1 1 1 d2
Specific RR D –
el
R D Rdiff D 1 Rel D 1 R D
resistance 32
1 Introduction
1.4 Mathematical and Numerical Models 9
you an overview of analog technical/physical processes. We can ultimately see a

development path from analog models and the analog computer to the numerical
models/calculations.
Overall, we may make the statement that the cost, and issues of transferability are
the two main problems in experiments with physical models, particularly when only
partial similarity is achieved—but we will ultimately come across these problems
again in analog form in mathematical and numerical models.
1.4 Mathematical and Numerical Models
Unfortunately, the equations and systems of equations which describe techni-

cal/physical and chemical processes and which can be exactly (or approximately)
analytically solved are limited to just a few simple cases, such as steady-state
heat conduction in a plate or a hollow cylinder, single-phase, laminar tube flow,
simple heat exchangers, and simple reactions. Even the solution of transient heat
conduction problems in flat plates leads to very complicated functions (see Linzer
(1973)), illustrating the limitations of analytical solutions.
On the other hand, the speed and memory of computers has greatly increased,
while their prices have fallen in the past 10–20 years—and this makes them
increasingly attractive when numerical methods are used to solve very large
and complex problems in and by the industry. The increasingly user-friendly,
commercial software developed in parallel—and lately the public domain software
systems—has of course also contributed to the ongoing progress in this context:
special CFD programs such as ANSYS FLUENT, OPENFOAM, and general
equation solvers like MATLAB, MATHEMATICA, MODELICA, and FEMLAB
are some of the names which come to mind here. Smaller flow simulations are
relatively easy to carry out with the latter programs. These program systems solve
the following:
• the balance equations for
– mass
– substances and phases
– energy
– momentum
– and turbulence modeling variables
• further, the models or transport equations for
– heat conduction
– (convective heat transfer)
– radiation
– diffusion
– (convective mass transfer)
10 1 Introduction
– substance conversion and phase transition (reaction kinetics, equations of

state, and material laws)
• under given initial and boundary conditions
The advantages of the simulations are:
• generally lower costs than experiments with physical models and measurements
• tests that normally can hardly be carried out, i.e., those which would lead to the
destruction of the model (explosions, crashes, etc.) can be performed at any time
and in any way—within short timeframes
• all quantities (velocities, temperatures, pressures, concentrations, etc.) are avail-
able throughout the entire computational domain and for every time step—a
wealth of information that still does have to be processed and shown in
compressed form in diagrams, pictures, and videos—but which at any rate cannot
be achieved more or less instantly through measurements.
The disadvantages or problems of the simulations may lie in the fact that:
• the numerical methods were not applied or tested correctly, for example, the
numerical solution does not converge against the exact solution of the (generally)
partial differential equation system; or that the numerical solution is unstable, i.e.,
the accumulation effects of any rounding errors are not negligible (which leads to
the output of, e.g., subsequently reduced grid solutions that do not aperiodically
approach a value); or that the numerical method is incompatible or inconsistent,
i.e., it converges against the solutions of another differential equation system
• the models do not properly describe all processes physically or chemically,
because they have been deliberately simplified—but they are still used in the
calculations, either because no knowledge of the potential impact of these sim-
plifications is available, or because no better models currently exist. One example
of the first-named error is the attempt to simulate pressure oscillations in a flow
using a momentum principle that has been reduced to friction pressure loss: this is
sufficient for other cases and simplifies the computations considerably. Examples
of the second error are turbulence modeling for complex flows (particularly with
high velocity gradients and eddies), complex two-phase flows of water and water
vapor or particles, and flue gas in fluidized beds and certain currents of non-
Newtonian fluids (et alia).
It is therefore vital to extensively test commercial software on analytical solu-
tions and measurements that include the planned applications, or to appropriately
customize the software—otherwise only the experiment will remain.
1.5 Development of CFD to Simulate Reacting Flows in Furnaces 11
1.5 Development of CFD to Simulate Reacting Flows

in Furnaces
Computational fluid dynamics (CFD) has established itself in recent years as an

efficient tool for the design and optimization of fluidic systems such as heat
exchangers, steam-generating furnaces, and absorbers of flue gas desulphurization
plants, etc. in power plant engineering. Program packages for the three-dimensional
calculation of combustion chambers were developed at various universities back
in the early 1990s (e.g., Benesch (1984), Epple (1993), Müller (1992), Schnell
(2002)) and in many cases these have proven to be effective for design and operation
optimization (e.g., Epple and Krohmer (2005c), Sabel et al. (2005), Hemmerich
et al. (1997), Magda (2012), Strelow (2013)).
All of these packages are based on the finite volume method, which is based on
structured grid systems and has prevailed for reacting flows. Basically, structured
grid systems have a restriction regarding the mapping of the computational domain
on a numerical grid (discretization): namely, that very fine discretization exists in
areas where material flows enter into the computational domain (particularly in
the case of burner-proximate zones, burn-out air nozzles, etc.). A large number of
grid lines are therefore necessary and these continue throughout the computational
domain, leading to an excessive number of control volumes. Based on the devel-
opment and introduction of the domain decomposition method (Epple and Schnell
1992b; Schiller 1999) it became possible to map larger furnaces (including fire-
proximate zones) with sufficient quality. Commercial CFD software packages also
based on the finite volume method meanwhile offer the ability to use unstructured
grid systems, something that could be done using the finite element method. This
means that in a discretization performed, for example, for large furnaces, a local grid
refinement can now be carried out in the computational domain with hexahedral and
tetrahedral elements, without the rest of the domain being affected.
Arbitrarily shaped geometries (e.g., swirl burners, the inlet spirals of mills) and
rotating systems (e.g., the grinding tools of coal mills, classifiers) can also be
mapped to a numerical grid system. The data can be passed from the CAD design
to the preprocessor of the CFD program via data files. When modeling reactive
flows, self-programmed reactive and fuel burn-out models can be used. These
specially programmed models (e.g., a model for pulverized coal combustion and
the forecasting of the formation of NOx (Epple and Ströhle 2005e)) can be linked
to the commercial CFD software via a program interface (termed a user defined
function or UDF). So the commercial CFD software package serves as a platform
through which self-developed models can be numerically solved and preprocessing
(grid generation) and post-processing (visualization of results) is performed.
In Fig. 1.4, the basic procedural approach is shown, using the example of furnace
simulation. The geometry is first represented by a numerical grid, the simulation is
carried out and the results are then presented in an appropriate way.
CFD programs are generally based on the finite volume method, i.e., the
computation space is divided into a large number of control volumes (numerical
12 1 Introduction
Fig. 1.4 Procedural approach to a furnace simulation—geometry (left), numerical grid (center),
and results using the example of the temperature distribution (right) (Epple and Krohmer 2005c)
grid), via which mass, substances, momentum, energy, and all other transport
quantities are balanced. Discretization procedures with varying degrees of accuracy
may be used to calculate the flows at the boundary surfaces of the control volumes.
A first order upwind method is often used here—this method is credited with a
low level of computational complexity and a high level of numerical stability, but
it is, however, prone to numerical diffusion. More accuracy can be achieved with a
higher-order discretization (e.g., 2nd Order Upwind, QUICK, MLU) (Noll 1993).
Since industrial flows are usually of turbulent nature, turbulent fluctuations
must be addressed in the simulation. This is usually done by time-averaging the
variables with the “Reynolds-Averaged-Navier-Stokes” (RANS) equations. Various
turbulence models can be used to close these equations. Due to its reliable numerical
stability, a k " model (Jones et al. 1972) is often used, in which two additional
transport equations are solved. This model is based on isotropic turbulence and
provides sufficiently accurate results for many applications. For strongly rotating
flows (e.g., swirl burners), a Reynolds stress model (Launder and Morse 1978) with
seven additional equations often leads to a more accurate solution. Another way to
address turbulence is the “Large Eddy Simulation” (LES), in which the larger scales
of the turbulence are calculated directly—only the smallest scales are modeled. To
achieve this, however, a very fine grid resolution and a transient calculation are
required and this considerably increases the computational effort involved. This is
why LES is almost exclusively used for the calculation of laboratory flames.
Multiphase flows, such as those used in coal burning, can be calculated using
different approaches. In the Euler–Euler analysis (Epple 1993), the particle phase
is balanced as a concentration using a transport equation. This assumption is
valid for relatively small concentrations of solids, such as those that occur in a
coal furnace. The multiphase Eulerian analysis, however, can also be used for
relatively dense flows, such as those found in cyclones. The computational effort
increases significantly, however, since a momentum balance must be solved for
each particle size class and the corresponding coupling terms have to be calculated.
The Euler–Lagrange analysis pursues a large number of representative particles
through the computation space, with the result that momentum, mass, and energy
balances are solved for each particle. To achieve a high degree of statistical
accuracy, a great number of particles is required—and this can increase the level
of computational complexity compared to other proceedings. Single-phase analysis
is usually sufficiently accurate for the simulation of pulverized coal combustion
(Epple et al. 2005a; Fischer 1999). The process of combustion is composed of
a great number (thousands) of elementary reactions. Around 19 reactions are
required even for the relatively simple chemistry of hydrogen combustion; for
methane combustion, hundreds of reactions are necessary and the numbers are in
the thousands for liquid fuels like diesel and kerosene. Dealing with the detailed
kinetics is possible in principle, but it is very expensive from a computational
standpoint. This is why global reaction models are mainly used for the calculation of
technical furnaces—only the main substances (without radicals) are balanced. Here
we must mainly distinguish between homogeneous (gas phase) and heterogeneous
(multiphase) reactions.
The heterogeneous combustion of coal is divided into two global steps. During
pyrolysis, the volatile matter is released. The reaction rate is usually calculated by
means of a simple Arrhenius law. In contrast, char burn-out is a surface reaction,
the reaction rate of which is limited by three factors: diffusion of the oxidants and
products through the grain boundary layer, diffusion into the pores of the char,
and the chemical reaction on the surface. Homogeneous reactions occur during
the combustion of volatiles. Typical global reactions here are the reaction of a
hydrocarbon (e.g., methane) with O2 to CO and the oxidation of CO to CO2 . A
four-step reaction model of coal combustion (Epple 1993) is shown in Fig. 1.5.
Ash Ash
Energy Char
Ash
Raw coal O2
CO CO2
Energy CXH Y
H 22O
Volatiles
Fig. 1.5 4-step reaction model of pulverized coal combustion (Epple 1993)
14 1 Introduction
In order to describe the gas-phase reactions, the influence of turbulence must

be taken into account. Two substances (e.g., methane and oxygen) can only react
with one another if a mixture of these substances has taken place on a molecular
level. In many cases, the chemical reactions proceed much faster than the turbulent
mixing of the reactants—and this is why eddy dissipation and eddy break-up models
(Magnussen and Hjertager 1976) are used. Here the reaction rate is specified as
being a function of eddy dissipation/break-up rate (from the turbulence model).
Another approach is “flamelet models”; these are based on the assumption that a
turbulent flame is composed of a large number of laminar flames. The material
composition can be determined by a pdf (probability density function, inter alia)
for the mixture fraction.
One key objective of numerical simulation is the prediction of pollutant for-
mation (e.g., NOx -emissions) in technical furnaces. A large proportion of these
NOx -emissions is formed in the combustion chamber as nitric oxide and only
converted to nitrogen dioxide after emission into the open air. In the furnace, the
reactions responsible for pollutant formation proceed considerably slower than the
combustion reactions—this is why the chemical kinetics must also be addressed.
Nitrogen oxide emissions can basically have three causes:
1. fuel-nitrogen, which is converted to nitric oxide,
2. thermal nitrogen oxides from the reaction with atmospheric nitrogen and oxygen
in the air,
3. promptly formed nitric oxide from the reaction with hydrocarbon radicals.
The fuel-nitrogen mechanism is relevant in the case of pulverized coal com-
bustion in dry-bottom furnaces. Here the decisive factor is the part of the fuel-
nitrogen which is released during pyrolysis. This value can only be determined
experimentally and is of great importance for the accuracy of a simulation. Global
reaction models are generally used to model the NOx -chemistry in the gas phase (as
described in Müller (1992), Epple (1993), Förtsch (2003)). These models describe
the oxidation and reduction of HCN and/or NHi . To simulate the staged fuel
supply, the reduction of NO through hydrocarbon radicals must also be addressed
(reburning). Thermal NO-formation is usually represented by global reactions based
on the Zeldovich mechanism. Prompt nitrogen oxide formation is relevant for
gaseous or liquid fuels with high hydrocarbon content, but this can be more or less
ignored in the modeling of solid fuels. The same simulation programs are used for
calculating SNCR (Selective Noncatalytic Reduction) and SCR (Selective Catalytic
Reduction) NOx -emission reduction methods (Müller 1992).
In furnaces, most of the heat is transported by radiation. This is why radiation
must definitely be taken into account in a combustion chamber simulation. A
number of models have been developed to calculate thermal radiation—of these, the
Discrete-Ordinates Method (Fiveland 1984) has proved to be a good compromise
with respect to accuracy and computation time. The radiation properties of particles
and combustion gases are strongly dependent on the wavelength. In furnace simu-
lations, a gray gas is present and the spectral dependence of the radiation properties
is neglected as a result. To calculate the gas absorption coefficient, a “Weighted-
Sum-of-Grey-Gases” model (Smith et al. 1982) is frequently used. Spectral models

increase the accuracy, but they involve a significantly greater computational effort
(Ströhle 2003) (details can be found in Chap. 4).
Mineral transformation, slagging, fouling, erosion, and corrosion have been
incorporated in these simulation programs for several years now (details can be
found in Chap. 5).
The latest development in the simulation of gas flows with particles, such as
those found in fluidized bed and grate combustion, cyclone separators, and mills, is
the Discrete Element Method (DEM, see Sect. 3.6 and 4.6), in which not only the
coupling between gas flow and particles is taken into account, but also the impact of
the particles with one another. Unfortunately this method requires a lot of memory
and computing time—so it is not surprising that simplifications are made yet again,
quite apart from the assumption that all particles are spheres or other simple bodies.
Chapter 2
Conversion and Transport of Mass, Energy,
Momentum, and Materials
B. Epple, R. Leithner, H. Müller, K. Ponweiser, H. Walter, and A. Werner
2.1 Balance Equations
Before we go into the mathematical description of the balance equations for the
conservation of mass, energy, and momentum in more detail, a brief explanation
concerning three types of time derivatives is given by way of introduction. A simple
example is used, namely the problem of determining the concentration of fish in
a river (Bird et al. 2002). Clear descriptions of balance equations can be found in
Müller (2001), Bird et al. (2002), Baehr and Stephan (2008), and in many others.
2.1.1 Forms of the Time Derivative
In order to describe the fish concentration Y in a river, we must first consider the
dependence of the concentration of fish on space and time. The concentration of
fish will change both time-wise and location-wise because of the movement of
individual fish in the river, i.e., the concentration of fish Y is a function of the
location (x; y; z) and the time ().
Depending on the observer’s location for determining the concentration of fish in
the river, the time derivatives result in the following relationships:
B. Epple
Department of Energy Systems and Technology, Technical University of Darmstadt,
Otto-Berndt-Str. 2, D-64287, Darmstadt, Germany
R. Leithner • H. Müller
Institute of Energy and Process Systems Engineering, Technical University of Braunschweig,
Franz-Liszt-Str. 35, D-38106, Braunschweig, Germany
K. Ponweiser • H. Walter () • A. Werner
Institute for Energy Systems and Thermodynamics, Vienna University of Technology,
Getreidemarkt 9, A-1060, Vienna, Austria
e-mail: heimo.walter@tuwien.ac.at
18 2 Conversion and Transport of Mass, Energy, Momentum, and Materials
Y
t = f(t ,x,y,z)
x,y,z=const.
Fig. 2.1 Partial derivative, stationary observer, and Euler approach, [adapted by Jaana Fischer in
Bird et al. (2002)]
@Y
The Partial Time Derivative @
We are standing on a bridge. We note how the concentration Y of the fish below us
changes with time (see Fig. 2.1). In other words, we observe how the concentration
varies with time at a fixed location in space. With @Y @ (taking time () into
consideration) we therefore mean the partial proportion of Y with a constantly
maintained x; y; z.
dY
The Total Time Derivative d
Let’s now go up and down the river in a motor boat. If we show the change in the
fish concentration with respect to time, we must also express the movement of the
boat for the noted number of fish. The total time derivative is given by:
dY @Y @Y dx @Y dy @Y dz
D C C C (2.1)
d @ @x d @y d @z d
where ; ;
dx dy dz
d d d
are the velocity components of the boat (Fig. 2.2).
DY
The Substantial Time Derivative D
Let’s suppose that we are sitting in a boat, floating with the current, and counting
fish. The observer is moving at the same speed as the current. If we now show
2.1 Balance Equations 19
dY Y Y x Y y Y z
dt = t + x t + y t + z t
with the velocity components
of the observer x , y , z
t t t
Fig. 2.2 Total differential, [adapted by Jaana Fischer in Bird et al. (2002)]
the change in the fish concentration with respect to time, the number of fish noted
depends on the local current velocity. This derivation is a special type of total time
derivative; it is termed substantial derivative or derivative following the motion and
is expressed as follows:
DY @Y @Y @Y @Y
D C wx C wy C wz (2.2)
D @ @x @y @z
Here wx ; wy ; wz are the components of the local flow velocity w. E The reader
should be able to fully identify the physical meanings of these three deriva-
tives. Please remember that @Y @
is the derivative at a fixed point in space (Euler
DY
approach). D is the derivative calculated by an observer who drifts with the current
(Lagrangian approach). See also Sect. 3.1, coordinate systems (Fig. 2.3).
2.1.2 Balance Equation for a General Balance Variable
All balance equations are based on the principle of conservation. Four properties
generally apply to balance variables: A balance variable is
• storable in limited volume,
• transportable by flow (convective) and/or
• by molecular balance mechanisms (conductive/diffusive),
• convertible into a different balance variable within a volume and/or on its surface.
Fig. 2.3 Co-moving observer, Lagrangian approach [adapted by Jaana Fischer in Bird et al.
(2002)]
This is why four terms appear in the balance equations, namely:

• rate of accumulation (temporal change of the memory content, i.e., time deriva-
tive),
• convection term (first location derivative, i.e., the infinitesimal difference
between inflow and outflow),
• diffusive term (second location derivative, i.e., the infinitesimal difference
between an inflow and outflow, which is itself proportional to the gradient of
the temperature or the concentration, e.g., the conductive thermal flow or the
diffusive material flow),
• source, sink, or conversion term (algebraic, etc., term, i.e., the remainder).
The general formulation of the balance equations is as follows:
The increase or decrease of a stored variable in a volume (element) (such as
mass, substance, energy, or momentum) per time unit, i.e., the temporal change of
this quantity, is equal to the sum of the inflow or outflow of this variable over the
surface of the volume (element) with the inflow or outflow of the mass flow and the
inflow or outflow of this variable over the surface of the volume (element) on the
basis of processes other than the mass flow (e.g., heat conduction or diffusion, which
according to Fourier or Fick are proportional to the temperature or concentration
gradients, with the result that the inflow and outflow, through this phenomena, are
proportional to the second location derivative) and the creation or destruction, or
(better expressed) conversion of this variable per time unit in the entire volume
Fig. 2.4 Differential volume
J)
y)
J y
J x)
Jx x)
z
J y)
J z)
y
x
x (x+ x)
(element). We will now look at the individual terms of the conservation principle
in more detail, based on a Cartesian differential control volume. This volume (see
Fig. 2.4) is stationary, location-anchored in any preferred flow—a free cross-flow
exists through all six surfaces. The quantity of the volume does not change with
time. This is known as the Eulerian approach.
In the conservation equations, the following are balanced:
mass
momentum
energy and
material (species).
The example of a general-specific (related to mass) transport variable is used

to derive the general form of the differential conservation equation. This general-
specific transport variable may be either a vector or a scalar.
Rate of Accumulation
The temporal change of a specific (per unit mass) variable in a volume element
dV or in Cartesian coordinates dxdydz (see Fig. 2.4) is
@%
dxdydz (2.3)
@
Convection Term
P
The inflow and outflow of the variable with the mass flow JE D %wE through the
surfaces of the volume element dxdydz (East, West, North, South, Top, and Bottom)
consists of three terms, each of which is made up of two opposite lateral walls. The
mass flow
JPx dydz (2.4)
passes through the western lateral surface and subsequently through the eastern
lateral surface as follows:

@JPx
JPx C dx dydz (2.5)
@x
The net flow through the lateral walls parallel to the yz plane or parallel to the x
axis (which would normally be on this plane) is therefore
@JPx
dxdydz (2.6)
@x
If we observe the mass flows parallel to the y and z axis, i.e., through the planes
parallel to the xz plane or xy plane, we obtain the following for the entire net mass
flow through the surface:
P
@J x @JPy @JPz E
C C .dxdydz/ D div PJ.dxdydz/ (2.7)
@x @y @z
The net flow of the variable with the mass flow is therefore
P
@J x @JPy @JPz E .dxdydz/
C C .dxdydz/ D div PJ (2.8)
@x @y @z
Diffusive Term
If the diffusive flow PJEdiff of the variable is proportional to the negative gradient
of , the following applies:
PJEdiff D grad (2.9)

and the net flow of the variable over the surface of the volume element dxdydz as
a result of diffusive processes (heat conduction, diffusion, friction, etc.) is
P
divJEdiff .dxdydz/ D div. grad / .dxdydz/ (2.10)
In a homogenous medium is the same size and constant in all directions. The
following then applies for the net flow of the variable over the surface of the
volume element dxdydz as a result of diffusive processes:
D const. (2.11)

div grad .dxdydz/ D .div grad/ .dxdydz/
2
@ @2 @2
D C C .dxdydz/
@x2 @y2 @z2
D .dxdydz/ (2.12)
Source or Sink Terms
The source or sink term of the variable is in general an algebraic term; it should
be referred to as S when it is related to the space, and includes all the terms that
do not contain a first time derivative or a first or second location derivative of the
variable .
S .dxdydz/ (2.13)
If the conversions take place on a surface of the volume dxdydz, the result is a
maximum of six corresponding terms such as Sx .dydz/ and Sx C dx .dydz/.
General Form of the Balance Equations
The general form of the balance equations is therefore (dxdydz shortened):
@% PE
D divJ C div grad C S (2.14)
@
or in tensor notation
@% @%wi @ @
D C C S (2.15)
@ @xi @xi @xi
Table 2.1 Meaning of the transport variable , of the exchange coefficient and the source/sink
term S in the different balance equations
Exchange
Balance equation Variable coefficient Source/Sink S
Mass 1 0 0
Momentum wi Smom
Simplified thermal energy h =Pr Sh D Srad C Schem
(pressure and friction
disregarded)
Material components (e.g., O2 , Yk D SComp
CO2 , H2O , CO, as-mined coal,
Cfix , and Cx Hy )
Hazardous substances HCN,
NH3 , NO
(if i appears twice in a term, the “Einstein summation convention” applies, i.e., it is
totalized over all spatial directions i D 1; 2; 3 or x; y, and z).
Table 2.1 shows the meaning of the transport variable , of the exchange
coefficient , and of the source/sink term S in the various balance equations.
The balance equations are (in general) partial non-linear differential equations of
the second order.
A differential equation is partial when at least two independently (variable)
variables—such as time and at least one location coordinate—are included in
the equation. If only temporal changes exist because all variables in the volume
(element) are only time-dependent and not location-dependent (or have been
discretized with respect to the location), the equations in question are ordinary
differential equations (local discretization D “concentrated parameters” and non-
discretization D “distributed parameters”).
Differential equations are linear when the dependent variables and their deriva-
tives are only to the power of 1 and no products of dependent variables or their
derivatives are included in the differential equation. The superposition principle
applies to linear differential equations, i.e., partial solutions can be added to
complete solutions. The solution for a linear change of the initial condition can,
for example, thus be calculated from a small step change of an initial condition and
the associated solution by adding up or integrating the (time-shifted) solution(s) for
a small step change.
The order of the differential equation depends on the highest existing order of a
derivation.
In the case of partial differential equations of the second order, such as balance
equations, we differentiate between the
• hyperbolic
• parabolic or
• elliptical
forms; the nature and form of the differential equation affect the solution options and
solution forms or their stability, etc. (see, for example, van Kan and Segal (1995)).
Since individual procedures such as sources or sinks, diffusion or convection are
either absent or negligible, or only the steady-state condition is to be considered,
simple examples can be derived from this general form of the balance equation.
There are also analogous equations with different physical variables (see Table 1.1).
2.1.3 Mass Balance (Continuity Equation)
The application of the law of conservation of mass to a fixed control volume (see
Fig. 2.4) leads to
" #
Nett flow through transport
D y z .%wx /jx .%wx /jxC x
with the fluid flow
(2.16)
C x z .%wy /jy .%wy /jyC y

C x y .%wz /jz .%wz /jzC z
Since no gradients occur (with the mass as a balance variable), the transport
stream by conduction (line) is 0.
Mass conversions into energy by nuclear physics processes are not taken into
account. This means that the source/sink term is also 0.
The storage element in the mass balance describes the temporal variation in
density in the control volume and is the result of the “net flow through convection.”
h i @%
Storage D x y z (2.17)
@
Division of the equations (2.16) and (2.17) by the control volume and the
formation of the boundary value x y z ! 0 leads to the continuity equation

@% @%wx @%wy @%wz
D C C (2.18)
@ @x @y @z
In tensor notation the mass balance is
@% @%wi
D (2.19)
@ @xi
and in vector notation
@%
D div.%w/
E (2.20)
@
These equations are obtained from the general form of the balance equation
(Gl. (2.14) or Eq. (2.15)) for D 1, D 0, and S D 0. Flows with Mach numbers
Ma 0:3 can be regarded as incompressible and density changes due to changes
in pressure can be disregarded. Changes in density due to temperature changes can
nevertheless be taken into account in the equation of continuity. This also means
that certain flow phenomena such as pressure waves (sound) or pressure surges will
be reproduced incorrectly or not at all if such simplified equations are used for flows
with higher mach numbers.
2.1.4 Momentum Balance
The momentum balance is based on Newton’s second law, and is ultimately the
balance of mechanical energy.
The change in momentum of the fluid is equal to the difference between momentum inflow
and outflow and the sum of all acting external forces.
The mass forces are those upon which gravity acts externally (centrifugal or
electrical/magnetic fields, etc., are not taken into account). The surface forces
(pressure and friction forces) depend on the state of deformation (moving state)
of the fluid. The sum of all surface forces specifies a state of stress. The relationship
between the state of deformation and the state of stress in fluids is described by the
Stokes’ friction law (based on Newton’s law). According to this law, the forces that
counteract deformation are proportional to the rate of deformation in fluids.
In inviscid flows, only pressure forces act in a normal physical manner on the
volume element at the surface. In addition to the normal forces, tangential forces
also occur in viscous flows.
For a volume element the state of stress resulting from the normal and tangential
forces generally applies:
0 1
xx xy xz
ij D @ yx yy yz A (2.21)
zx zy zz
The double index in the stress tensor ij has the following meaning (see Fig. 2.5):
1st index: Axis to which the surface element is perpendicular

2nd index: Axis direction in which the voltage shows
zz
-p +
zy
zx yy
yz
+
-p
yx xy
xz
-p + xx
z
y
x
x
Fig. 2.5 Illustrating the stress tensor
The normal stresses are therefore on the diagonal of the tensor. The moment
equilibrium about the axis of the volume element gives us:
z-axis: xy y z x D yx y z x

y-axis: xz y z x D zx y z x (2.22)
x-axis: yz x z y D zy x z y
The stress tensor contains six different stress components and is symmetrical in
relation to the main diagonal.
The stress tensor is usually broken down into two parts:
ij D .ij /e C .ij /v (2.23)
The first portion is characterized by the state of the fluid, the second by the fluid’s
change of state. The stress tensor contains an equilibrium term .ij /e and a non-
equilibrium term .ij /v , which is determined by the frictional forces.
The arithmetic mean of the normal stresses .ii /e is the fluid pressure
1
pD ıij .ij /e (2.24)
3
and describes the state of the fluid.
According to the material laws of Newtonian fluids, the stress is proportional to

the rates of deformation with viscosity as the proportionality factor. The following
therefore applies for the stress tensor elements that are determined by the frictional
forces:

@wi @wj 2 @wk
.ij /v D ij D C ıij (2.25)
@xj @xi 3 @xk
for i D 1 and j D 2 the following applies:

@wx @wy
xy D C (2.26)
@y @x
and for i D 1 and j D 1 with Eq. (2.25)

@wx @wx 2 @wx @wy @wz
xx D C C C (2.27)
@x @x 3 @x @y @z
The frictional forces describe the conductive transport of momentum.

With the procedure already applied on the stationary control volume, the
momentum balance in the x-direction is as follows:
@%wx
Storage D (2.28)
@

Transport of momentum
D y z .%wx wx /jx .%wx wx /jxC x
through convection

C x z .%wx wy /jy .%wx wy /jyC y (2.29)

C x y .%wx wz /jz .%wx wz /jzC z

Transport of momentum
D y z xx jx xx jxC x
through conduction

C x z xy jy xy jyC y (2.30)

C x y xz jz xz jzC z

Source term through
D y z pjx pjxC x (2.31)
surface forces

Source term through
D % gx x y z (2.32)
inertia forces
Division of the equations (2.29), (2.30), (2.31), and (2.32) by the control volume
and the formation of the boundary value x y z ! 0 leads to the conservation of
momentum in the x-direction.

@%wx @%wx wx @%wx wy @%wx wz
D C C
@ @x @y @z
(2.33)
@p @xx @xy @xz
C C C C % gx
@x @x @y @z
The following is the result if the components of the stresses are expressed through
the corresponding velocity gradients:

@%wx @%wx wx @%wx wy @%wx wz @p
D C C
@ @x @y @z @x
" #
@ @wx 2 @wx @wy @wz
C 2 C C
@x @x 3 @x @y @z
(2.34)
" # " #
@ @wx @wy @ @wx @wz
C C C C
@y @y @x @z @z @x
C % gx
Analog expressions ensue for the y and z direction.

In tensor notation the momentum balance is
@%wi @%wi wj @p @ij

D C C % gi (2.35)
@ @xj @xi @xj
Constant density (incompressible medium, such as liquids like water, or gases

such as air up to around 1/3 of the speed of sound) results in the “Navier–Stokes”
equations—and in the case of negligible viscosity (i.e., no friction) results in the
Euler equations (see also Baehr and Stephan (2008) and—with a historical review
and reference to the mathematical background—Sonar (2009)).
2.1.5 Energy Balance (Performance Balance)
The application of the first law of thermodynamics to a control volume leads to the
total energy balance of an open system. In words, the following applies for a volume
element (see Fig. 2.4):

2 3
2 3 Net transport of the inner
Temporal change of the 6 7
4 stored inner and 5 D 6 energy and of the kinetic 7
4 energy through convection over 5
kinetic energy
the surface per time unit
2 3
Net transport through
C 4 heat conduction over the surface 5
per time unit
2 3
Net activity carried out on the
4 surfaces and volume 5
per time unit

C Sources, sinks (2.36)
With the sum of internal energy %u and kinetic energy %w2 =2 as storable
variables, the following is the total energy balance of an open system:

" #
Temporal change in @ 1 2
D % w Cu (2.37)
the stored energy @ 2
2 3
Net transport of the inner " #
6 energy and of the kinetic energy 7
6 7 D @ % 1 w2 C u wi (2.38)
4 through convection over the 5 @xi 2
surface per time unit
2 3
Net transport
6 through heat 7 @qi
6 7
4 conduction over the 5 D @xi (2.39)
2 3
Net work through forces of
4 pressure on the surface 5 D @pwi (2.40)
@xi
per time unit
2 3
Net work through
@ w
4 frictional forces on the 5 D ij i (2.41)
@xi
2 3
Net work through volume
4 forces in the volume 5 D % wi gi (2.42)
per time unit

Source/Sink term D S (2.43)
With the Fourier approach to heat conduction, the transport stream is expressed
as a function of the local temperature gradient:
@#
qi D (2.44)
@xi
The balance equation of the total energy is thus:

" #
#
@ 1 2 @ 1 2 @ @#
% w Cu D % w C u wi C
@ 2 @xi 2 @xi @xi
(2.45)
@ @
.pwi / .ij wi / C % wi gi C S
@xi @xi
In the source/sink term, the increase or decrease of energy through chemical

reactions and through the irradiation or radiation of heat, etc., is taken into account
per unit of time.
2.1.6 Balance Equation of the Mechanical Energy (Power)
If we form the scalar product of the local velocity wE with the momentum balance
from Eq. (2.35), we obtain the following:

@% 1 2 @ 1 2 @p @ij
%w D %w wi wi C wi C % wi gi (2.46)
@ 2 @xi 2 @xi @xi
The equation describes the temporal change of the mechanical energy in a fixed-
location volume element through which a flow occurs. The individual terms of the
equation mean:

Temporal change of the stored @ 1 2
D %w (2.47)
mechanical energy @ 2
2 3
Transport of the

6 mechanical energy 7 @ 1 2
6 7
4 through convection 5 D @xi 2
%w wi (2.48)
per time unit
2 3
Net work carried out
6 through the force on 7 @p
6 7
4 the volume element 5 D wi @xi
(2.49)
per time unit
2 3
6 through the pressure on 7 @ij
6 7 D wi (2.50)
4 the volume element 5 @xi
per time unit
2 3
6 through the gravity on 7
6 7
4 the volume element 5 D % wi gi (2.51)
per time unit
The network carried out through the pressure and the friction forces can be split
into two individual terms.
@p @pwi @wi
wi D p (2.52)
@xi @xi @xi
„ƒ‚… „ƒ‚…
I II
@ij @wi ij @wi

wi D ij (2.53)
@xi @xi @x
„ƒ‚… „ƒ‚…i
I II
The term I in equations (2.52) and (2.53) describes work per unit of time carried
out through the pressure or frictional forces.
The term II in Eq. (2.52) describes the reversible transformation of the work of
the pressure in internal energy per time unit, while the term II in Eq. (2.53) describes
the irreversible transformation of the work of the frictional forces in internal energy
per time unit.
In tensor notation the balance equation of the mechanical energy is therefore:

@ 1 2 @ 1 2 @pwi @wi
%w D %w Cp
@ 2 @x 2 @xi @xi
(2.54)
@wi ij @wi
C ij C % wi gi
@xi @xi
2.1.7 Balance Equation of Thermal Energy (Power)
In order to arrive at the balance equation of the thermal energy, the balance equation
of mechanical energy in Eq. (2.45) must be subtracted from the overall energy
balance in Eq. (2.54). This results in:

@%u @%wi u @ @# @wi @wi
D C p ij C Sh (2.55)
@ @xi @xi @xi @xi @xi
Inserting the relationship between the spec. internal energy u and the spec.
enthalpy h
p
hDuC (2.56)
%
in Eq. (2.55) gives us:

@%h @%wi h @ @#
D C
@ @xi @xi @xi
(2.57)
@wi @wi @pwi @p
p ij C C C Sh
@xi @xi @ @xi
respectively

@%h @%wi h @ @#
D C
@ @xi @xi @xi
(2.58)
@wi @p @p
ij C C wi C Sh
@xi @ @xi
With the many flow problems, the work through the pressure and the friction in
Eq. (2.58) can be disregarded.
With the Prandtl number
cp
Pr D (2.59)

the following applies to the flow of heat by conduction:
@# @cp # @h
qPi D D D (2.60)
@xi Pr @xi Pr @xi
and therefore for the thermal energy balance equation:

@%h @%wi h @ @h
D C h C Sh (2.61)
@ @xi @xi @xi
2.1.8 Balance Equation of Material Components
In the simulation of technical flows in the Mach number range 0:3 and at pressures
of around one bar, only the Fickian material flow density is significant for the
diffusive transport of a species. The balance equation for the individual material
components (species) is composed of the following terms:

Temporal change of @% Yk
D (2.62)
the stored material @
2 3
Net transport
4 through convection 5 D @%wi Yk (2.63)
@xi
per time unit
2 3
Net transport
4 through diffusion 5 D @ D @Yk (2.64)
@xi @xi
per time unit

Sources + sinks D Sk (2.65)
with the diffusion coefficient D and the counting index for the single species k. The
result of the mass balance for a species is then:

@%Yk @%wi Yk @ @Yk
D C k C Sk (2.66)
@ @xi @xi @xi
For more information on this subject, please refer to the work of Müller (1992).
2.1.9 Steady-State and Transient States
In this section we will show how balance equations change and are simplified when
special cases are considered.
Steady-State States—Time-Independent Problems (van Kan and Segal

1995)
It is characteristic of all steady-state states that every derivative vanishes with time
(rate of accumulation).
Poisson and Laplace Equation
The convective term should also disappear—this applies, e.g., to steady-state heat
conduction or diffusion in a solid or in a quiescent fluid. There are also analogous
equations for potential problems in theoretical hydrodynamics, theoretical electric-
ity (electrical conduction is analogous to heat conduction or mass diffusion), and
equilibrium states in mechanics. If we assume that the exchange coefficient is
constant, the general balance equation is simplified to the
Poisson Equation (Inhomogeneous)
S
D (2.67)

or in three-dimensional space and with Cartesian coordinates
@2 @2 @2 S
2
C 2
C 2
D (2.68)
@x @y @z
with D .x; y; z/; S D S .x; y; z/, and D const.

S represents thermal or material sources or sinks.
In the heat conduction equation, the general variables have the following
meaning:

D cp #; S [W/m3 ; D
cp
The homogeneous form of the Poisson equation arises when there are no sources
or sinks.
Laplace Equation (Homogeneous Poisson Equation)
D 0 (2.69)
In order for these equations to be solved, appropriate boundary conditions must

be given (see Chap. 3).
Transient States—Time-Dependent Problems
It is characteristic of this type of problem that a time derivative, i.e., a rate of

accumulation exists.
Convection–Diffusion Equation
A fluid with a constant density % flows with a velocity wE (mass balance: from
Eq. (2.14) with D 1, S D 0, and % D constant W r%wE D div %wE D 0).
The concentration c of a material transported by convection and diffusion
changes temporally and location-wise. There are no sources and sinks of the
substance in the flow and the exchange coefficient D constant. The general
balance equation is simplified with D c as follows:
@c
D wE rc C c (2.70)
@ %
If is very small, convection dominates (first location derivative) and the

solution of this partial differential equation approximates the solution for the
transient convective transport equation, namely
@c
C wE rc D 0 (2.71)
@
If wE D 0 in any other case, i.e., convection disappears in a stationary fluid or

solid body, then the convection–diffusion equation is simplified into the
Transient diffusion equation
@c
D c (2.72)
@ %

or, with D cp # D cp
D constant, % D constant, cp D constant, and a D % cp
into the
Transient heat conduction equation
@#
D a # (2.73)
@
If the temperature # is normalized with a constant value #const and the coordinates
with a constant length xconst
#
# D (2.74)
#const
x y z
x D ; y D ; z D (2.75)
xconst xconst xconst
2.2 Turbulence Models 37
we then obtain the normalized equation
@# @2 # @2 # @2 #
D 2
C 2
C (2.76)
@ @x @y @z2
where is a dimensionless time

a
D 2
D Fo D Fourier number (2.77)
xconst
The transient diffusion or heat conduction equation describes the transient

diffusion or heat conduction in a solid body or stationary fluid (without convection)
and without heat or material sources.
Equations (2.72) and (2.73) only differ from the Laplace equation (2.69) in the
rate of accumulation!
In addition to the boundary conditions, an initial condition must therefore be
given for this first order, time-differential equation in order to solve it (i.e., all ,
i.e., concentrations or temperatures in the area).
2.2 Turbulence Models
The study and description of turbulent flow processes is still one of the major
challenges—the vast majority of technically relevant flows can be described as
turbulent. This manifests itself in a seemingly stochastic, irregular behavior of the
flow. The magnitude of the eddy which occurs depends on the application and
can vary greatly. The spectrum ranges from flow pumps, household burners, motor
vehicle engines, gas turbine combustion chambers, and large power plant furnaces
to climate flows around the world. Compared to laminar flow, turbulent flows
have significantly increased diffusivity, viscosity, and heat conduction. However,
turbulence can be quite desirable, since it often brings an improvement in heat
transfer, more intensive mixing and combustion. Turbulent flows have three-
dimensional structures, whereas larger eddies decay into increasingly smaller units.
This means that they are always dissipative, whereby the internal energy increases at
the expense of the turbulent kinetic energy. This is also known as an energy cascade.
2.2.1 Phenomenological Description
The structures of turbulent flows are therefore irregular and their fluctuations
are three-dimensional and always liable to swirling (eddy flow). Compared to
laminar flows, turbulent flows lead to increased exchanges of momentum, heat, and
materials, so the mixing of an injected medium with the surrounding fluid will be
intensified.
Figure 2.6 illustrates an upward jet. The initial laminar flow undergoes a
transition into a turbulent flow mode after it has been running for a time. This is
evident from its irregular structure. The run time of the laminar flow is reduced with
increasing injection velocity or Reynolds number. As shown in the right of Fig. 2.6,
the flow is already turbulent at the nozzle.
If turbulence phenomena occur in flows, they are always transient with regard
to the timing, although a steady-state flow mode over an averaged time period may
actually occur (see Fig. 2.7).
Re1 Re2 Re3

Fig. 2.6 Transition from laminar to turbulent flow (Re1 < Re2 < Re3 )
transient on average
Velocity w
w’ w
steady-state on average
Time τ
Fig. 2.7 Steady-state and transient turbulent flow
Turbulent flows are distinguished by fluctuations of velocities and the variables

transported therein—such fluctuations are caused by inertial forces. The fluctuations
caused by the flow are in turn absorbed by friction arising from the viscous
properties of the fluid. This converts some of the kinetic energy into heat, i.e.,
dissipated.
The Reynolds number is a measure of the ratio of inertial force to frictional force.
When the Reynolds number becomes greater, the inertial forces and the associated
fluctuations are so great that instabilities—which can no longer be attenuated by
viscous forces—can occur, so the transition into a turbulent flow occurs when a
boundary value is exceeded. This value can be determined by calculating the critical
Reynolds number, above which turbulence occurs.
The conceptual model assumes that the initially large eddy structures decay
according to the principle of the energy cascade. The turbulent energy is converted
into thermal energy and thus dissipated and it is here that the proportion of small
eddies to conversion to heat is greatest.
With the current state of computer technology, a direct simulation of turbulent
flows (Direct Numerical Simulation (DNS)) is not possible. A simulation like this,
without using any turbulence models, would mean that the solution area would
have to be broken down into the smallest turbulence elements through spatial
discretization.
In DNS, the computational complexity increases proportionally to the third
power of the Reynolds number. For example, in the case of a DNS for a turbulent
channel flow (Re D 100000), the computation time would amount to a period of
122 years with a hardware performance of 1 Tflops/s (Menter 2002).
2.2.2 Turbulence Modeling
This refers to the mathematical description of turbulent lengths and time scales.
2.2.3 Classification of Turbulence Models
Turbulence models are often classified by the number of transport equations used,
so there follows a brief description of the main representatives of these classes.
Literature sources for further reading will be given in each case.
2.2.4 Zero Equation Models
An essential basis for turbulence modeling was created in 1925 through the
publication of Prandtl’s mixing length hypothesis. This enabled the calculation of a
term to determine turbulent viscosity. Turbulent flows are characterized by the size
and intensity of their eddies. The turbulent viscosity is proportional to the gradient
of the average speed. The eddy size is characterized by the mixing length l. This
results in the following relationship:
ˇ ˇ
ˇ @w ˇ
turb % l2 ˇˇ ˇˇ (2.78)
@x
This approach may well be appropriate for the description of boundary layer
flows, but for more complex flow problems, it does not provide satisfactory results.
2.2.5 One-Equation Models
In one-equation turbulence models, a transport equation is solved. The Prandtl-

Kolmogorov formulation applies here as in Eq.(2.79):
p
turb D % kl (2.79)
In Eq. (2.79) the kinetic turbulence energy is determined by a transport equation

and the problem is reduced to the determination of the length scale l.
2.2.6 Two-Equation Models
This class of turbulence model is widely used for industrial applications. In the two-
equation turbulence models, two separate transport equations are used to determine
the turbulence-characterizing variables. This means that the description of the
turbulence distribution can be carried out up to the usual definition of the boundary
conditions without the need for further information. In the two-equation turbulence
models, there is a wide range of available approaches (k; "; ! D "=k, etc.).
The most commonly used turbulence model, both in the class of two-equation
models and beyond, is the so-called k-" model (Jones et al. 1972).
2.2.7 The k-" Turbulence Model
This model treats the turbulent properties as isotropic, i.e., as independent of

direction—so for flow fields with non-winding flow lines, better predictions of the
self-adjusting flow mode can be made than for, e.g., swirling flows.
The following form of the equations for the kinetic turbulence energy and its
dissipation is analogous to the formulation by Launder and Spalding (1974).
Fig. 2.8 Stresses on a rectangular element
The kinetic turbulence energy is equal to the normal stresses in Fig. 2.8 and
formally results from the Reynolds stresses by equating the two indices (i D j).
This results in:
@k @wi
%wk D % w0i w0k
@xk @xk
„ ƒ‚ …
I
" #!
@ 0 0 0 @k @w0i w0k @p0 w0k
% wi wi wk C
@xk @xk @xk @xi (2.80)
„ ƒ‚ …
II

@w0i @w0i @w0k
C
@x @xk @xi
„ k ƒ‚ …
III
Now follows the description of the three terms on the right of Eq. (2.80). The first
term of this equation represents the production term of kinetic turbulence energy.
The modeling of this term is based on the Boussinesq eddy viscosity principle.

@wi @wi @wk
I ) turb C (2.81)
@xk @xk @xi
Term II represents a diffusion term and is modeled on the gradient flow approach:

@ turb @k
II ) (2.82)
@xk k @xk
Table 2.2 Set of constants C C"1 C"2 k "

for the k-" turbulence model
0.09 1.44 1.92 1.0 1.3
Term III represents the dissipation term of the kinetic turbulence energy and is
replaced by the dissipation variable ", which is in turn determined by a separate
transport equation. This leads to the final form of the model equation for kinetic
turbulence energy k as in Eq. (2.83), whereby in the following the index j is used
instead of the index k. The laminar and turbulent portions of the viscosity are
summarized in effective viscosity eff .

@ @ @ eff @k
.% k/ C .% wi k/ D C G %" (2.83)
@ @xj @xj k @xj
The equation for determining the dissipation " is

@ @ @ eff @" "
.% "/ C .% wi "/ D C C"1 G C"2 % " (2.84)
@ @xj @xj " @xj k „ƒ‚… „ƒ‚…
„ƒ‚… II III
I
The kinetic energy G production term that occurs in Eq. (2.83) and Eq. (2.84) is
given by Eq. (2.85).

@wi @wj @wi
G D turb C (2.85)
@xj @xi @xj
Analogous to the model equation for kinetic turbulent energy, the right-hand
side of the model equation for determining the dissipation (Eq. (2.84)) of kinetic
turbulence energy " consists of the terms for diffusion (I), production (II), and
dissipation (III). As in the case of the kinetic turbulence energy, the diffusion term
here is modeled by a gradient flow approach. The production and dissipation term
is multiplied by the reciprocal value of the time scale ."=k/. It is also weighted with
constants that are determined empirically. A set of constants given by Launder and
Spalding (1974) is reproduced in Table 2.2.
2.2.8 Reynolds Stress Models
The “Reynolds stress models” are another group of turbulence models. This upper
group can be subdivided into “differential stress” and “algebraic stress models.” In
the case of the first model group, a transport equation is solved (in extreme cases)
for each correlation term of the velocity fluctuations and the closing conditions are
defined.
Fig. 2.9 Equilibrium of

forces 12 D 21
In Fig. 2.8, the stresses plotted on the rectangle are shown in tensor form in
Eq. (2.86).
0 1 0 1
11 12 13 w011 w012 w013
B C
ij D @ 21 22 23 A D @w021 w022 w023 A (2.86)
31 32 33 w031 w032 w033
As can be seen in Eq. (2.86), the matrix associated with the stress tensor is mirror-
symmetrical. On the basis of the moment equilibrium of a rectangular element in
Fig. 2.9, it can also be derived that the shearing stress terms 12 and 21 , 13 and 31
as well as 23 and 32 must have identical amounts. A total of six variables must
consequently be determined, as well as the 11 , 22 , and 33 normal stresses. Seven
transport equations in all have to be solved for the modeling of turbulence alone,
including a turbulent dissipation equation which must also be solved. For example,
in the Reynolds stress modeling as used by Weber et al. (1990), transport equations
are used to solve the differential terms of the normal stresses (w02 02 02
2 w3 and w3 w1 )
02
and the kinetic turbulence energy instead of the individual normal stresses—the total
number of equations to be calculated, however, does not change.
The so-called algebraic stress models were developed to reduce the complexity
of this approach. To this end, the Reynolds stresses must be determined via the
relationship in Eq. (2.87).
" !#
23 ıij G"
Gij
2 1
"
w0i w0j D k ıij C
1 G
(2.87)
3 C1 1 C C1 " 1
@wj @wi @wk

Gij D w0i w0k C w0j w0k I G D w0k w0l (2.88)
@xk @xk @xl
h i
2 1
1
3 c1 1 C1 1
G"
C D h G i2 (2.89)
1
1C C1 "
1
The terms that occur in Eq. (2.87) must be calculated as per the relationships
in Eq. (2.88) and Eq. (2.89). Since the relationships for the variables Gij and G
also contain terms which are equivalent to w0i w0i , we obtain a system of algebraic
equations that can be solved.
According to Gibson and Launder (1978) c1 and
are given with values of
1.8 and 0.6, respectively. An algebraic stress model like this was tested for a two-
dimensional isothermal case.
Another stress model in this group is the “effective viscosity hypothesis (EVH)”
by Pope (1975). Here, the calculation results matched the results obtained with the
algebraic stress model; however, the use of this model is limited to two-dimensional
cases due to the underlying simplifications as per Pope (1975).
Further reports on the current status of turbulence modeling have been published,
for example, by Sloan et al. (1986), Nallasamy (1987), Leschziner (1989), and
Launder (1991).
With more than 100000 grid points used at times, the use of a Reynolds stress
model like this for three-dimensional furnace calculations requires a great deal
of computation time. In areas further away from the furnace, discretization is so
inaccurate that the use of such a model is more or less ineffective. For the sub-
domain decomposition method, a higher turbulence model, like the algebraic stress
model (Epple and Schnell 1992a), can be used quite effectively. In the sub-domain
decomposition method, the burner-proximate zone can be discretized in extremely
fine manner with a stand-alone grid—so a stress model of a higher order can be used.
This finely discretized, burner-proximate zone grid is coupled with the surrounding
coarse grid, for which a standard k " model is used.
2.2.9 Large Eddy Simulation
The use of the Large Eddy Method for industrial applications cannot yet be referred
to as state of the art—however, its very potential means that the situation is expected
to change in future and it is for this reason that we will now briefly describe this
principle.
In the modeling approach of the Large Eddy Simulation (LES), the larger vortices
(eddies) are described by a direct simulation. The modeling of the smaller eddies
takes place via a model description “Subgrid Scale” (SGS) model. The basic
assumption of such an approach is based on the fact that large eddies have a
maximum of energy and can be simulated directly. Smaller eddies have less energy
and their descriptions are based on an isotropic model with general properties,
thereby enabling a generally valid modeling. This procedure results in two sub-
tasks: first, filtering must take place—here a clear separation into large and small
eddy fractions is created. Then the fractions must be modeled on smaller eddies—
and this is done using an SGS, causing the system to be closed to the filtered
equations. In terms of the modeling, the problem is now limited to the modeling
of the less important part of the energy spectrum. A turbulence model is still
required; we can assume, however, that its influence will be minimal, because the
more significant eddy fractions are recorded and described in the numerical grid
system. Only small eddies are modeled with LES; and the control volumes of the
grid system can be much greater than Kolmogorov’s length scale and the time step
size much greater than in the case of “direct numerical simulation” (DNS)—so much
less computing time is required than in the DNS. With the rapid development in
the enhancement of computer hardware performance, there is a theory which states
that the next decade will see LES more widely used than RANS. This perspective
does of course have its pros and cons: the problem of the treatment of wall-adjacent
flows, for example, has not yet been solved. The small eddy dimensions which occur
there require a mesh fineness and time increment; this means that they will achieve
dimensions which approximate those which occur when the DNS is used. Existing
approaches such as anisotropic filtering or dynamic methods still do not lead to
satisfactory results. One of the solutions to the problem of the treatment of the
wall-adjacent areas is the combination of LES and RANS, the so-called separate
LES-DES (Detached Eddy Simulation) (Strelets 2000). The DES approach uses the
RANS method near walls and the LES model for the wall-remote areas, thereby
reducing the problem to the coupling of these two areas.
2.2.10 Interaction Between Turbulence and Chemical Reaction
Turbulent reactive flows are extremely complex and an exact mathematical descrip-
tion is associated with a great deal of time and effort. This can be described using
the theory of probability. In this case, the probability density of all descriptive
variables must be calculated at each location. This requires equations for probability
density functions (PDF) to be specified—and the solution of these equations
contains statistically complete information. Methods for numerical solution have
been published by Pope (1990b) (et alia). The objective of using PDF methods
like these is the calculation of the bound probability density of all variables—
used in combination with reduced chemistry, they simulate geometrically simple
laboratory flames (Pope 1990b; Gran 1994; Nau et al. 1995; Wölfert 1997). With
these methods, however, the problem of unclosed expressions also arises (e.g.,
mix, density fluctuation)—and these must be closed by means of empirical model
assumptions. The great advantage of these methods in the simulation of combustion
processes is that the chemical reaction kinetics can be directly incorporated without
any model assumption (Pope 1990a; Warnatz et al. 1996). A description of the main
features of these PDF approaches can be found in Gerlinger (2005). PDF methods
like this have so far not been manageable because of the enormous numerical
effort involved for industrial problems. The next section therefore deals with a
widespread model approach, one which is used for the processing of practical
industrial problems.
2.2.11 Eddy Dissipation Concept
Magnussen’s eddy dissipation concept (EDC) (Magnussen 1989) is an empirical

model for the description of chemical reactions in turbulent flows with a high
Reynolds number. Analogously to the previously described model representation
of the energy cascade and the eddy disintegration of a turbulent flow, Magnussen
developed a model approach for the treatment of combustion processes, based on
the transport of turbulent energy from large turbulence structures to ever-smaller
structures until dissipation into heat energy in the smallest structures occurs. The
energy cascade is mathematically described by a discrete, incremental formulation
in which each characteristic lifetime of the eddies from one stage to the next is
halved. This discrete energy cascade is the basis for the derivation of the necessary
mathematical defining equation for all variables used.
2.2.12 Reaction Area
To enable chemical reactions to occur, the reactants must be perfectly mixed at the
molecular level and the temperature has to be sufficiently high. In turbulent flows,
the progress of the reaction is therefore strongly influenced by the manner in which
the flow is mixed by the eddy structures.
One fundamental idea of the EDC (which is directly derived from the model
representation of the energy cascade) is to assume that in turbulent reactive flows, a
mixture of the reactants at the molecular level is only found in the smallest structures
of the energy cascade, where viscous forces dominate and dissipation of the energy
into heat takes place. It is known that these smallest turbulent scales are localized
in certain regions, the volume of which constitutes only a small percentage of the
fluid’s total volume. These regions are occupied by the “fine structures.” Outside of
the fine structures, no mixture at the molecular level exists—and it is also assumed
that no chemical reactions take place there.
The EDC is thus based on a subdivision of the entire space into a reaction zone
and the surrounding fluid. Reactions only take place in this fine structures reaction
zone, which therefore represents the smallest turbulence scales. The turbulent
reaction conversion is thus regarded as a serial connection of scalar dissipation and
chemical reaction.
The higher the Reynolds number, the more accurate is the assumption made for
the derivation of the cascade model, viz., that the dissipation of turbulent energy
into heat occurs mainly on the smallest scales. Due to the analogy, this is also a
prerequisite for the EDC. However, the existence of a high Reynolds number does
not guarantee that all the reactions outside the fine structures can be disregarded.
There is no quantifiable definition of the region of validity for this assumption to be
made.
2.2.13 Characteristic Parameters of the Fine Structures
In order to treat the reactions within the fine structures, we have to know the volume
or mass fraction of the fine structures and the mass transport between the fine
structures and the ambient fluid. Both variables are derived from the turbulence
parameters of the flow (see Magnussen (1989), Gran (1994), Ertesvag (1996)).
When used within a CFD program, the following derivations refer to Favre-averaged
quantities. The fine structures variables are designated by an asterisk.
The transfer rate Mtr (per time unit) between fine structures and ambient fluid
can be derived from the dissipation rate " of the turbulent kinetic energy with the
kinematic viscosity and the model constant CD2 D 0:50.
s r
3 "
Mtr D (2.90)
CD2
The transfer rate also determines the characteristic hold-up time within the
fine structures.
1
D (2.91)
Mtr
This characteristic hold-up time is of the same magnitude as the often-used

Kolmogorov time scale Ko —it can also be written as follows, using Ko as an
alternative:
r
CD2
D Ko D 0:41 Ko (2.92)
3
To quantify the proportion of fine structures in the total mass, we assume that the
fine structures are concentrated in certain regions of constant energy, viz., in the fine
structures regions
Fs .
1=4
3CD2 " 1=4

Fs D 2
(2.93)
4CD1 k2
Here the turbulent kinetic energy is described by k and the model constant CD1
has a value of 0.134. To show the connection to these known variables, this term is
also formulated using two already-introduced measures of length, the Kolmogorov

microscale lKo , and the Taylor length scale lTa .

3CD2 1=4 lKo 1=4

Fs D 100 2 (2.94)
4CD1 lTa

The mass fraction of the fine structures
Fs is then calculated from the proportion
of the fine structures regions
Fs .
3

Fs D
Fs (2.95)
In recent publications (Gran 1994) Magnussen suggests a correction factor a for

the following reaction rate derived from the EDC, which is also calculated from
Fs .
1
aD (2.96)

Fs
This correction factor is integrated into the calculation of the mass fraction of the

fine structures, so
Fs is calculated from
2

Fs D
Fs (2.97)
Simple geometric considerations result in the transfer rate Mtr per unit of fluid
(and time) from the transfer rate Mtr (Eq. (2.90)) related to the fine structures

proportion and their mass fraction
Fs (See also Fig. 2.10).

1
Mtr D Mtr
Fs

(2.98)
s
The averaged mass value of a general variable is calculated (as per Eq. (2.99))
from its value in the fine structures and its value in the ambient fluid 0 —it is
referred to below as an average variable. When the EDC is used, mass fractions and
temperature are always to be taken as Favre-averaged values.

D
Fs Fs C .1
Fs

Fs / 0 (2.99)
The correction factor Fs (according to Magnussen) designates the proportion

of fine structures which has been sufficiently heated and can react. Created for
simplified model variants (under the assumption of “infinitely” fast chemistry), it is
used to take reaction-kinetic effects into account. Formulas for Fs can be found, for
example, in Magnussen (1989) and Gran (1994). In the event that chemical reaction
kinetics is integrated into the EDC, this correction factor is not physically justifiable.
This is why the value of Fs is set to 1.
Heat transfer q*
Reactants Products
Region of
M*tr “fine structures” M*tr
Yi*; T*;
0 0 0
Yi ; T ;
Ambient fluid
Fig. 2.10 Fine structures stirred tank reactor
The rate of mass transfer RPtr i of a species concentration i between the ambient
fluid and the fine structures can be calculated from the transfer rate Mtr , the differ-
ence between the concentration in the surrounding fluid Yi0 , and the concentration
within the fine structures Yi (see Fig. 2.10). Here %Mix designates the local average
density of the gas mixture.

RPtr i D %Mix Mtr Yi0 Yi (2.100)
Using Eq. (2.99), RPtr i can be reduced to the average concentration Yi .
%Mix Mtr 0
RPtr i D Yi Yi (2.101)
1
Fs Fs
To calculate RPtr i , we need the last variable—the concentration Yi of the

components within the fine structures. This concentration is determined by taking
the reaction kinetics into consideration.
2.2.14 Integration of Chemical Reaction Kinetics
If we regard the fine structures locally as an ideal stirred tank reactor (PSR—
perfectly stirred reactor), which only exchanges mass and energy with the surround-
ing fluid (Fig. 2.10), every chemical reaction mechanism can be integrated into the
EDC.
The formation rates of all components are calculated from a steady-state mass
and energy balance of this fine structure reactor. The chemical reaction and the
mass transport of the stirred tank reactor can be described by the following algebraic
equations for species conservation and conservation of the energy.
Mtr 0 RP Wi
Yi Yi D chemi .i D 1; : : : :n/ (2.102)
1
Fs Fs i %
Mtr X n
qP

Y h Yi h i D (2.103)
1
Fs Fs i iD1 i i %
qP is the net rate of energy (per volume unit) exchanged by radiation between the
fine structures and the ambient fluid RPchem i are the chemical reaction rates, and Wi
is the molecular weight. Equations (2.102) and (2.103) are referred to below as the
PSR equation system.
With this system, the species concentrations Yi and the temperature T within
the fine structures can now be calculated from the known variables T and Yi (average
temperature and average species concentrations). Since the chemical reaction rates
are generally non-linear functions of the state variables, we obtain a non-linear,
coupled, algebraic equation system, which requires an iterative solution method.
2.2.15 Calculation of the Average Chemical Reaction Source

Terms
With the species concentration Yi within the fine structures, we can now determine
the mass transfer rate of each component as per Eq. (2.101). This mass transfer
rate RPtr i corresponds to the yet undetermined chemical reaction source terms in
the species conservation equations in the turbulent flow calculation. The partial
differential equation system for describing turbulent flames is thus completely
determined.
The conditional equation of the mass transfer rate (Eq. (2.104)) shows the
influence of the different factors on the average reaction source term. The mass
transfer rate is based on the average concentration Yi —it also depends on the
turbulent mix, which itself is characterized by the rate of transfer Mtr between the
ambient fluid and the fine structures.
%Mix Mtr o
RPtr i D Yi Yi (2.104)
1
Fs Fs
The concentration Yi within the fine structures is also incorporated in the
conditional equation. Yi determines the chemical reaction rates and consequently
the reaction kinetics of the system via the PSR equation system (2.102) and (2.103).
To calculate the chemical reaction rates, we do not use the average concentrations,
but the concentrations within the fine structures.
2.2.16 Modification of EDC Parameters
Although a mathematical derivation of the variables used in the characterization of

the fine structures is formulated in the EDC ( and
Fs
y*), it remains unclear
why Kolmogorov’s known time scale Ko is not used for the dwell time in the fine
structures. The time scale derived in the EDC still lies within the same order of
magnitude, but with the proposed choice of constants CD2 it is not identical with
Ko . The Kolmogorov time scale is, however, widely used for the determination
of turbulent mixing processes. This is why we examine a model variation of the
described EDC here; it uses the Kolmogorov time scale to quantify the hold-up
time in the fine structures. The transport rate Mtr as per Eq. (2.98), from which the
average reaction rate RPtr i of a component is derived as per Eq. (2.101), should be
retained in this case. This then results in the mass fraction of the fine structures in
the model modification as follows:

Ko

Ko D
(2.105)
Fs
2.2.17 Quasi-Stationarity Conditions
The calculation of a turbulent flame with detailed chemistry requires a lot of

computing time to determine the reaction source terms due to the complex iterative
solution (“inner” iterations) of the resulting non-linear PSR system of equations.
Many “outer” CFD iterations are needed to obtain a converged solution for all
the species concentrations, for which the concentrations of many radicals are par-
ticularly responsible. Introducing quasi-stationarity assumptions for these radicals
allows the solution for the corresponding transport equations to be omitted, reducing
the number of necessary CFD iterations.
The complexity of the system can therefore be reduced by the introduc-
tion of quasi-stationarity assumptions for radical concentrations. The term quasi-
stationarity (“steady-state” condition) applied to a species means that its rate of
consumption roughly corresponds to its rate of formation. A steady-state condition
can be assumed for a component if the component is very reactive and has a low
concentration as an interim product.
Quasi-stationarity conditions can be very astutely integrated into the PSR equa-
tion system. To achieve this, the components are divided into two groups. The “main
species” are independent, reactive species. For the “steady-state species,” chemical
production and consumption within the reactor cancel one another out—and the
transport term in the PSR conservation equations for this “steady-state species”
consequently vanishes. This can also be achieved by equating its concentration in
the inlet with its concentration within the reactor.
Yi D Yi .i W “steady-state species”/ (2.106)

Equation (2.102) thus takes the following form for the “steady-state species”:
!i Wi
0D .i W “steady-state species”/ (2.107)
%
With this procedure, all the reactions of the mechanism used to calculate
steady-state conditions can be incorporated without the need for any additional
analytical mathematical work. It can therefore be easily applied to different reaction
mechanisms—and components and reactions can also be simply added to the system
or removed from it.
From Eq. (2.107) we can immediately see that the “steady-state species” is not
dependent on the reactor inlet values—so no transport equation has to be solved
for the average values of this species. For example, the number of components of a
flame to be calculated can be reduced to between 5 and 10 from the 30 components
that are typical for a mechanism. Unfortunately, the numerical effort is not reduced
as much as we might think at first glance; since the components are still contained
in the PSR equation system, the effort involved in solving the system remains the
same—so the numerical advantage is mainly determined by the reduction of the
required CFD iterations and reduces the required calculation time to around one-
half to one-third.
The same applies to the use of conventionally reduced mechanisms with
analytically calculated (algebraically calculated) quasi-stationarity conditions. Here
again the calculation of all reactions (forward and reverse) of the mechanism used
must be carried out. However, a certain advantage does arise in the calculation of
the Jacobian matrix.
2.2.18 Eddy Dissipation Model
The eddy dissipation model—also used as standard in commercial CFD programs—

is not the same as the previously described eddy dissipation concept; in point of fact,
the eddy dissipation model is actually derived from the eddy dissipation concept
by introducing simplifying assumptions (particularly the assumption of infinitely
fast chemistry) in similar fashion to how a simple mixture fraction model based on
a conservative scalar and predefined PDF form represents a simplification of the
complex PDF theory.
At this point, we will now explain the derivation of the eddy dissipation model
to illustrate the connection to the EDC. A simple one-step reaction of a fuel (Fuel)
with an oxidant (oxi) is given by
Fuel C 1 Oxidant ! 1 Products (2.108)

For this purpose, the two reaction rates for both reactants can be specified as
follows as per Eq. (2.101):
% Mtr Fs
RPtr Fuel D Mix
YFuel YFuel (2.109)
1
Fs Fs
% Mtr Fs
RPtr oxi D Mix
Yoxi Yoxi (2.110)
1
Fs Fs
They are coupled by the mass-weighted stoichiometric oxidant demand.
RPtr oxi D nAir RPtr Fuel (2.111)
To determine the concentrations of the components within the fine structures, the
assumption of very fast chemical reactions is now made for the eddy dissipation

model. This results in the consumption of either all the fuel YFuel or all of the

oxygen Yoxi within the fine structures. Depending on the existing stoichiometry, this
results in

YFuel D0 or Yoxi D0 (2.112)
The component which becomes zero thus determines the rate of reaction
RPtr which is then calculated from the mass transfer and the average concentrations
with the help of the air requirement nAir .

% Mtr Fs Yoxi
RPtr D Mix min YFuel ; (2.113)
1
Fs Fs nAir
By applying Eq. (2.95) and Eq. (2.98) RPtr can be represented in its familiar form,

P " Yoxi
Rtr D CEDM %Mix min YFuel ; (2.114)
k nAir
whereby CEDM is calculated as follows:

1=4
" Fs
CEDM D 23:9 (2.115)
%k2 1
Fs Fs
CEDM is usually assumed to be constant and is set to values between 0.6 and 4
depending on the specific application.
Strictly speaking, this approach can only be used for an irreversible, infinitely fast
global reaction, because when one specific component occurs in several reaction
equations, the distribution of this component is not specific to the individual
reactions. Nevertheless, this approach is often used and produces useful results on
a two-step reaction for the description of hydrocarbon oxidation with CO as an

intermediate product (Schnell 1990; Magel 1997).
2.3 Heat Conduction and Diffusion
2.3.1 Basics of Heat Conduction
We speak of heat conduction when a heat flow occurs in a body due to an uneven
temperature distribution. To consider the case of heat conduction on its own, further
energy transfer mechanisms such as convection and radiation are excluded in the
following. Experience and/or observation shows that the heat flow matches the
following conditions in this case:
PqE rT
ˇ ˇD (2.116)
ˇ PqE ˇ jrTj
Heat flow vector and temperature gradient vector correspond to one another
direction-wise as per Eq. (2.116), but they are oppositely oriented.
Regarding the magnitude of the heat flow vector, the following Eq. (2.117) shows
that the temperature gradient and heat flow vector quantities are proportional to one
another:
ˇ ˇ
ˇ PqE ˇ / jrTj (2.117)
The heat flow is specified as a vector variable through magnitude and direction.
Fourier’s heat conduction equation expresses the knowledge of the equations (2.116)
and (2.117) and is written in vector notation as follows:
PqE D rT (2.118)
In component notation, this corresponds to the following expressions in the x, y,

and z directions when a Cartesian coordinate system is used as a basis:
@T @T @T
qPx D ; qPy D ; qPz D (2.119)
@x @y @z
The proportionality coefficient used in equations (2.118) and (2.119) is termed

heat conductivity—its unit is W/(m K).
In general, heat conductivity can depend on the location and the thermal state
variables; if location dependency no longer applies, the body must be homogeneous
(consisting of one material) and isotropic (no directional dependence of physical
characteristics). When modeling a heat conduction procedure, we must decide on
2.3 Heat Conduction and Diffusion 55
a case-by-case basis whether or not the change in heat conductivity must be taken
into account with temperature and location. We must also specify the functional
context through which dependence is to be represented (piecewise constant, linear,
or approximated through a polynomial). Of course, that which applies to heat
conductivity also applies to all other physical characteristics which are part of the
heat transfer process in question. With regard to the creation of the model, it is
important to determine in advance the form in which the material data is provided.
To illustrate the extremes, we could either take all the necessary material data of
a suitable database or, alternatively, provide corresponding functions in program
components that in turn provide the desired physical properties when the function is
called. The advantage of a central material database is provision within a more easily
organizable data structure. One hindrance associated with the modeling of complex
heat-technical systems is the various requirements for the material data collection.
For the dynamic simulation of a thermal plant, for example, we would need the
material data of the working medium, of the fuel, of the gas mixture occurring in the
furnace, and of the material itself. A comprehensive database which can provide all
these variables in dependence on the operating state is complex and difficult to find.
The provision of material values matched to each case in question may therefore be
necessary.
2.3.2 The Heat Conduction Equation and Energy Balance
In the light of the statements in Sect. 2.3.1, the energy balance for the volume
element in the body can be formulated as follows, cf. Fig. 2.11:
Fig. 2.11 Derivation of the

qz(z+dz)
Fourier equation in the

Cartesian coordinate system
y)
+d
qx(x) (y
qy
qx(x+dx)
dz
)
(y
qy
dy
dx
qz(z)
When we examine the change in internal energy U of the infinitesimal volume

element, the energy balance (if we consider only heat conduction and energy
sources) then gives us:
X X
dU D dQx;y;z C dW (2.120)
As per Eq. (2.120), the change in internal energy is dependent on the amounts
of heat Qx;y;z transported over the control surfaces of the balance space and on the
energy sources and sinks W within the system boundaries. As per Fig. 2.11, the
following applies, but in more detail:
@U
d D qx .x/ qx .x C dx/ dAx
@

C qy .y/ qy .y C dy/ dAy (2.121)

C qz .z/ qz .z C dz/ dAz
C WVo dx dy dz
Substituting the corresponding values from Eq. (2.119) for the spec. heat flows,
we obtain:
!
@T @T @T @ @T
% cp dxdydz D dydz C dx dydz
@ @x @x @x @x
!
@T @T @ @T
dxdz C dy dxdz
@y @y @y @y (2.122)
!
@T @T @ @T
dxdy C dz dxdy
@z @z @z @z
C WVo dxdydz
If we assume that the material behavior of the body is isotropic (independent

of direction), then the heat conductivity can be placed before the differential
expressions. Dividing by % cp now gives us:

@T @2 T @2 T @2 T WVo
D a 2
C 2 C 2 C (2.123)
@ @x @y @z % cp
or
@T WVo
D a T C (2.124)
@ % cp
Fig. 2.12 Angle for the Fourier equation. (a) Cylindrical coordinate system. (b) Spherical
coordinate system
using the Laplace operator . On the basis of this division by % cp we obtain (on the
right side of the equations (2.123) and (2.124) the variable a D =.% cp /, referred
to as thermal diffusivity. The volumetric energy source or sink WVo can be attributed
to chemical reactions or physical procedures. If we refer to a cylindrical or spherical
coordinate system (see Fig. 2.12), instead of to a Cartesian system, the following
expressions should be substituted for the Laplace operator :
• cylindrical coordinates:

1 @ @T 1 @2 T @2 T
T D r C 2 C (2.125)
r @r @r r @ 2 @z2
• spherical coordinates:

1 @ 2 @T 1 @ @T 1 @T 2
T D 2 r C 2 sin C 2 (2.126)
r @r @r r sin @ @ r sin2 @' 2
2.3.3 Boundary and Initial Conditions
Depending on the problem at hand, the specification of the boundary conditions is

necessary in order to solve the heat conduction equation. These provide information
on the distribution of temperature or the heat flow at the boundary of the computa-
tional domain.
In a transient case, the boundary condition may itself be a function of time, with,
e.g., qWa D qWa ./ or #Wa D #Wa ./. And an initial condition which specifies
the temperature field in the calculation field for the moment in time D 0, e.g.,
#.x; y; z; D 0/ must also be declared.
With the boundary condition, we distinguish between the first, second, and third
types; the one used in any given case depends on the problem at hand and the
available information.
• Boundary condition 1st type: In this case the temperature distribution at the
boundary of the computational domain must be specified. This temperature could
be constant #Wa ./ D const or time-dependent and in this case it may also be
periodically changeable, for example, #Wa ./ D #0 cos.˝ /. Here ˝ designates
the circular frequency, with which the boundary temperature should periodically
change.
• Boundary condition 2nd type: The second type boundary condition specifies
the heat flow across the boundary PqEWa D PqEWa ./. One example of this is the
presence of an energy source or sink at the edge. The source or sink releases a
flow of energy, such as an electric heater. Since a heat flow occurring at the edge
or on the surface of the control volume must be transported by heat conduction
into or out of the system in question, the heat conduction equation also applies
for the edge or surface, cf. Eq. (2.118). Applied correctly, this means that the
following relation applies at the edge:

@T
PqEWa D (2.127)
@nE Wa
The gradient of the temperature at the edge is specified with the magnitude of the
heat flow. It follows that in the case of the adiabatic wall, if qEWa D 0, then (also)
.@T=@n/E Wa D 0 and that the temperature patterns T.n/ E applied in the direction of
the normal vector nE will flow normally into the wall.
• Boundary condition 3rd type: If the body in question is in thermal contact with
an ambient fluid, we refer to the process which takes place as a heat transfer.
Newton’s Law of Cooling is generally used to describe heat transfer:
PqEWa D ˛ .T1 TWa / (2.128)
Since the heat flow transferred from the fluid to the body by heat transfer
must be the same for that which is transported by heat conduction to the interior
of the body, we can equate the equations (2.127) and (2.128). We then obtain the
following:

@T ˛.T1 TWa /
D (2.129)
@nE Wa
The derivation of the temperature profile as per the normal vector is defined
by the quotient on the right-hand side of equation (2.129). This is illustrated
by Fig. 2.13. The slope of the tangent of the temperature profile at the surface
in question is defined as =˛ by the quotient .T1 TWa /. With constant
material properties and a given temperature of the fluid, we can construct a
/
n
Directional point
qWa
Wa 3
Wa 2
TWa 1 Wa 1
Fig. 2.13 Explanation on boundary condition of the 3rd type
directional point (as shown in Fig. 2.13) through which the tangent must go on
the temperature profile at the given time.
In Sect. 6.3.1, the discretization of the one-dimensional heat conduction equation
in cylindrical coordinates for a thin-walled and a thick-walled tube (by means of the
finite volume method) is presented in detail.
2.3.4 Fundamentals of Mass Transport by Diffusion
We speak of heat conduction when energy is transported solely by the relative

motion of the molecules in a solid or fluid—and we define diffusion as a mass
transfer caused solely by the movement of molecules relative to one other. For the
concept of diffusion, it is essential that no further the so-called effective transport
mechanisms, such as convection, are involved in the material transport. If, for
example, a liquid is present in a container, that fluid must be at rest for the purposes
of purely diffusive mass transport. In a moving system we speak of diffusion when
a relative velocity .wEA w/
E of the component A is superimposed on the reference
velocity wE of the mass in the volume element. We can select the velocity wE at the
center of gravity of the mass in the volume element as the reference speed:
X X
% wE D %Comp wEComp and consequently wE D YComp wEComp
Comp Comp
(2.130)
The diffusion flow density of a substance A can thus be defined in a control

volume which is moving at the speed w:
jEA D cA .wEA w/
E (2.131)
The diffusion flow density given with Eq. (2.131) is a molar variable with the
unit mol/(m2 s). If we multiply Eq. (2.131) by the molar mass MA of substance A,
we obtain the mass-related diffusion flow density jE?A :
jE?A D jEA MA D %A .wEA w/

E (2.132)
In addition to the velocity wE at the center of gravity of the mass, we also use the
average molar rate as a reference.
Diffusion in Binary Mixtures
If a concentration gradient is present in a fluid in one direction (in this case the z
coordinate), the diffusion flow density jA results in the following under steady-state
conditions, through Fick’s first law:
dcA d A
jA D Dbin;AB D Dbin;AB ccompl (2.133)
dz dz
The total molar concentration ccompl is calculated from the two quantities nA and
nB and the total volume Vcompl by means of:
nA C nB
ccompl D (2.134)
Vcompl
In the case of gases, the following relationship applies on the basis of the ideal
gas law:
Dbin;AB dpA d A
jA D D Dbin;AB ccompl (2.135)
< T dz dz
Heat conduction and diffusion are thus described by analogous differential

equations, while the proportionality factor in diffusion is the diffusion coefficient
Dbin;AB . Following the concept of “binary diffusion,” we start with a binary mixture
in which component A diffuses into component B because of differences in
concentration. The diffusion coefficient Dbin;AB describes this diffusion process of
diffusion from component A to component B and is dependent on the molecular
properties of the substances, on concentration, ccompl , and on temperature T.
Diffusion in Multicomponent Systems
In multicomponent systems, the relationships are much more complex, cf. Bird et al.
(2002); according to Baehr and Stephan (1994), the diffusion flow density related to
the velocity at the center of gravity is obtained as follows:
X
n
MA Mi d A
j?A D % 2
Dbin;A i (2.136)
M dz
iD1 i¤A
As is apparent from the above relationship, the determination of the binary

diffusion coefficients Dbin;Ai is necessary for the calculation of the diffusion flow
density in the mixture. These coefficients describe the diffusion of component A
into each of the components still contained in the mixture. Depending on the nature
of the fluid, various relationships are used to calculate the diffusion coefficients.
Calculation of diffusion coefficients in gases: The following relationship (from
Hirschfelder et al. (1954)) can be used to calculate the binary diffusion coefficient
Dbin;AB of gases:
0:0018583 T 3=2 Œ.MA C MB /=.MA MB /0:5

Dbin;AB D 2
(2.137)
p AB ˝diff
In Eq. (2.137), ˝diff is the collision integral, whereby this is dependent on the
force constant "AB:

kBo T
˝diff D f (2.138)
"AB
The force constants "AB and AB given in (2.137) and (2.138) are calculated from
the Lennard-Jones force constants "i and i , as expressed in the following:
p
"AB D "A "B and AB D 0:5 .A C B / (2.139)
If no suitable data is available for a component, it can be estimated from empirical

relationships; according to Baerns et al. (1987), the following relationships then
apply:
kBo T T 1=3
D 1:3 and D 1:18 Vmol;crit (2.140)
" Tcrit
Molecular, Binary Liquid Diffusion Coefficients
The kinetic theory describing diffusion in liquids is not as well developed as the
theory for diffusion in rarefied gases. The Nernst–Einstein relationship serves as a
starting point; cf. Bird et al. (2002):
Dbin;AB D kBo T.wA =FA / (2.141)
The quotient .wA =FA / defines the mobility of a dissolved molecule or particle,
where wA is the equilibrium velocity pertaining to the force FA . With a known
particle form, the ratio .wA =FA / can be specified by the solution of the equation
of motion for creeping flow. For spherical particles—and assuming a possible slip
motion at the particle surface—we obtain:

wA 3 B C rA ˇAB 1
D (2.142)
FA 2 B C rA ˇAB 6 B rA
In Eq. (2.142) B denotes the viscosity of the pure solvent, rA is the radius of
the solute, diffusing particles, or molecules, and ˇAB is the coefficient of “sliding
friction.”
Both ˇAB ! 1 and ˇAB D 0 are of interest: in the case of ˇAB ! 1 (no-slip
condition), Eq. (2.142) becomes Stoke’s Law and Eq. (2.141) becomes the “Stokes-
Einstein” equation:
Dbin;AB B 1
D (2.143)
kBo T 6 rA
If the coefficient of friction takes on the value of ˇAB D 0 we obtain:
Dbin;AB B 1
D (2.144)
kBo T 4 rA
As mentioned above, since the theory of diffusion in liquids does not give
us generalized, usable, and satisfactory results, we must often use empirical
relationships. If the concentration of the substance A in substance B is low, we
may use the relationship as per Wilke and Chang (1955):
p
8 B MB T
Dbin;AB D 7:4 10 0:6
(2.145)
B VA;mol
In addition to this relationship—which is very often cited—the method of Tyn

and Calus (1975) also exists. Here the diffusion coefficient is calculated through the
relationship
!1=6 0:6
8 VA;mol PB T
Dbin;AB D 8:93 10 2
(2.146)
VB;mol PA B
(B should be inserted in 103 Pas and the molar volume in cm3 /mol einzusetzen).
Pi is designated as the parachor and results from:
P D Vmol 1=4 (2.147)
The parachor is determined from the molar volume V and the surface tension
of the dissolved liquid and the solvent. To use this equation, a number of
conditions must be met and these are described in Poling et al. (2001). In the
relationship (2.147), the surface tension should be entered in dyn/cm g/s2
103 N/m and the molar volume in cm3 /mol.
Other relationships, such as those in Hayduk and Minhas (1982) and Nakanishi
(1978), can also be found in Poling et al. (2001).
2.3.5 Diffusion in Solids
Diffusion is important in gas/solid reactions and in heterogeneously catalyzed gas

reactions, because in many cases the reaction rate is affected by the diffusion rate of
the reactants in the internal pore structure of the solids in question.
The diffusion process itself is affected, whether molecular or Knudsen diffusion
is present due to the pore structure. If large pressure gradients occur in the pore,
the previously mentioned transport processes and the “Poiseuille flow” may be
superimposed. In certain cases, the surface diffusion of adsorbed molecules must
also be taken into consideration.
Molecular Diffusion
In molecular diffusion, the diffusion process is similar to that described in the free
gas space by Fick’s first law; however, an effective diffusion coefficient can now be
used:
Dbin;AB "Por dc1 dc1
jA D D Deff ;AB (2.148)
tor dy dy
In the above Eq. (2.148), "Por describes the proportion of pores on the total
surface of the particle, while 1=tor is referred to as a labyrinth factor (tor is
termed the tortuosity factor). As can be derived from the name, tor describes the
“labyrinthine passages” and connections of the pores in the interior of the particle.
Eq. (2.148) shows that an effective diffusion coefficient Dbin;AB is calculated from the
binary diffusion coefficient Deff ;AB , taking "Por and tor into account. The tortuosity
factor must usually be determined experimentally; in some cases, a theoretical
estimation is possible, according to Wheeler and Hart (1951) and as quoted in
Baerns et al. (1987). "P is usually equated to the relative pore volume, whereby
characteristic values lie between 0:2 < "Por < 0:7.
Knudsen Diffusion
Knudsen diffusion applies in cases of, e.g., low gas pressures or small pore
diameters, where the gas molecules collide more frequently against the pore wall
than against other molecules. According to the kinetic theory of gases, the Knudsen
diffusion flow through a cylindrical pore is as follows:
dnA 4 dPor pA
jA D 2
D p (2.149)
d rPor 3 2 MA < T y
If we assume that the flowing medium is an ideal gas, we obtain the following
for the pore with the circular cross-section dPor D 2 rPor :
s
dPor 8 < T cA
jA D (2.150)
3 MA y
Analogous to Fick’s law, the Eq. (2.150) of the Knudsen diffusion coefficient
gives us:
s
dPor 8<T
DKA D (2.151)
3 MA
In the case of a porous solid, an effective diffusion coefficient can also be defined
in Knudsen diffusion—and as in the case of molecular diffusion, this coefficient also
takes the relative pore volume and the tortuosity factor tor into account:
s
"Por dPor 8<T
Deff ;KA D (2.152)
tor 3 MA
The other points of mass transfer in the transition region between molecular and
Knudsen diffusion, the Poiseuille flow, and surface diffusion are not covered here in
detail, cf. Baerns et al. (1987) and Bird et al. (2002).
2.4 Convective Heat and Mass Transfer
In order to describe the physical processes in heat and mass transfer in a tube, we
must know the many parameters involved. In addition to the thermodynamic state
2.4 Convective Heat and Mass Transfer 65
variables of the fluid, these also include the heat transfer coefficient from the fluid
to the tube wall, the tube roughness, the physical state of the fluid, and information
about the flow state of the medium that is to be studied (laminar or turbulent flow),
etc.
2.4.1 Convective Heat Transfer in Single-Phase Flow
If superposition of the energy transfer occurs in a flowing fluid and it is caused by

the movement of the fluid and by conduction, we call this convective heat transfer
(Baehr and Stephan 1994). The heat transfer from the flowing medium to a fixed
wall is of particular technical interest; here the fluid layer in the immediate vicinity
of the wall—the “boundary layer”—is of key importance for the extent of the heat
transport. In this boundary layer, the flow rate in a turbulent flow changes from zero
to almost the maximum value, which lies in the center of the tube. Like the flow rate,
the temperature of the fluid also changes in the boundary layer—this is dependent
on the heat flow which flows to or away from the surface temperature of the wall #Wa
to the uninterrupted working fluid temperature #f at some distance from the wall.
The heat flow density qPWa that occurs at the wall is thus dependent on the velocity
field and the temperature field of the fluid.

qPWa D ˛ #Wa #f (2.153)
˛ denotes the local heat transfer coefficients. The calculation of these variables
requires previous knowledge of the velocity and temperature fields in the flowing
medium. The heat transfer coefficient ˛ can, however, only be exactly calculated in
very simple cases, e.g., for a non-disturbed laminar flow (Baehr and Stephan 1994).
The determination of the heat transfer coefficient must therefore be carried out in
experimental fashion.
Since the local heat transfer coefficient can be different at each point of the wall,
a surface-related, average heat transfer coefficient ˛ is specified in practice.
QP
˛D (2.154)
AO #Wa #f
Here QP describes the heat flow which passes from the surface AO to the fluid.
Equation (2.154) is used to calculate the heat transfer coefficient—it is not suitable,
however, for describing the mechanisms of heat and mass transfer. This can only be
done through a detailed analysis of the flow.
According to Baehr and Stephan (1994), since the variations in the number of
influencing variables lay between five and ten (during the course of the experimental
determination of the heat transfer coefficients), similarity and model laws were used
to reduce the number of tests needed to determine ˛. The dimensionless parameter
required for the determination of the heat transfer coefficients was first introduced
in the fundamental work of Nusselt (1915). The Nusselt number Nu (named after its
discoverer) expresses the ratio of convective heat transfer to pure heat conduction in
the boundary layer:
˛l
Nu D (2.155)
bl
In forced convection, we calculate the Nusselt number from an exponential

product of other parameters, such as:
Nu D CRem Prn (2.156)
with
wl%
Re D (2.157)

cp
Pr D (2.158)

With the aid of these similarity relations, the results gained in modeling
experiments for convective heat transfer can be transferred to geometrically similar
large versions, if the dimensionless parameters for the model and the large plant
match one another.
A detailed general description of heat transfer can be found in Prandtl et al.
(1990), Baehr and Stephan (1994), Hausen (1976), or Michejew (1961) (et alia).
Convective Heat Transfer of Gases
The following focuses primarily on heat transfer—however, reference is made to

mass transfer analogies where they arise.
When considering the transfer of heat to bodies with flows moving around them,
the first step is to look at the individual bodies (cylinder, rectangle, etc.). Here,
the formation of the flow is not disturbed by other bodies in the vicinity, so flow
and boundary layer can develop unhindered. Forced convection means that a pump
or a compressor ensures the delivery of a mass flow rate; in channels, the height
difference between the inflow and outflow generally causes the setting of the flow
rate and thus the convective character of the flow. Similarly, in the riser/downcomer
system of a natural circulation steam generator, the difference in average densities
between the two systems (a water-steam mixture with a lower density in the heated
risers and boiling water with a higher density in the downcomers) causes the
formation of a circulating flow throughout the whole system. The impact of a flow
rate or a mass flow rate from the outside to the system in question thus defines the
conditions for forced convection, in contrast to free convection.
To describe local heat and mass transfer conditions, certain functions apply in the
case of forced convection; these functions contain the Reynolds and Prandtl number
as a power product, although other factors for the description of effects may also be
incorporated, such as a flow which is not yet fully developed.
Nu D f .xC ; Re; Pr/; Sh D f .xC ; Re; Sc/ (2.159)
The above relations in Eq. (2.159) are valid for the local Nusselt and Sherwood
numbers; in the case of complex geometries, the transferred heat flows can only be
determined experimentally. To do this, we measure the transferred heat and material
flows and the associated temperature and concentration differences on a body (with
a flow moving around it) or on a geometrically similar model. The heat and mass
transfer coefficients can be determined by means of the experimentally obtained
data:
QP mP
˛D ; ˛D (2.160)
A # A #
With the determined values of the heat or mass transfer coefficient, we can
construct the Nusselt or Sherwood number as a function of the other coefficients
Re, Pr or Re, Sc. For some simple bodies, the heat and mass transfer coefficient
can be calculated by solving the boundary layer equations—details can be found in
Baehr and Stephan (1994) (et alia).
A Flat Plate in a Parallel Flow
The following diagram illustrates the conceptual model of laminar and turbulent
boundary layer on a flat plate subjected to a parallel flow (Fig. 2.14).
The next layer after the leading edge is the laminar boundary layer. After a certain
run-length xlam , that is correlated with a Reynolds number Re D w xlam = which in
turn is created with the original run-length, the flow becomes unstable; this occurs
from Reynolds number values of around Re 60000. Beyond this value for Re
small disturbances are no longer damped; disturbances of a particularly small or
large frequency are still damped. This behavior is described as the transition region
between laminar and turbulent flow. Only after a further increase in the run-length
towards xturb , does a fully turbulent flow occur, resulting in values of Re D 3 : : : 5
105 for the Reynolds number. Even with a fully turbulent flow, a thin layer which
evinces viscous behavior directly envelopes the wall. Within the layer the turbulent
fluctuation movements are attenuated and we term this the viscous sublayer.
When a turbulent flow is fully developed, Reynold’s analogy—which states that
heat and mass transfer coefficients are linked by the coefficient of friction—applies:
Nu Sh Fric
D D for Pr D Sc D 1 (2.161)
Re Re 2
y
x Viscous sublayer
Laminar Transitional Fully turbulent

boundary region boundary layer
layer
x
lam
x turb
Fig. 2.14 Formation of the boundary layer at a plate which is subjected to a lengthwise flow
(Baehr and Stephan 1998)
According to Schlichting (1965), the relationship
Fric D 0:0592 Re1=5 for 5 105 < Re < 107 (2.162)
can be used for the coefficient of friction, resulting in the following function:
Nu Sh
D D 0:0296 Re1=5 for Pr D Sc D 1 (2.163)
Re Re
Cylindrical Body in Cross-Flow
In the case of a cylinder in a cross-flow—and in contrast to the flat plate—a

boundary layer of finite thickness already exists in the forward stagnation point.
In order to understand the flow separation, we must examine the behavior of
the reversible and irreversible adiabatic flow in the flow around a cylindrical
body profile. At the forward stagnation point, the kinetic energy is converted into
enthalpy:
w2
h0 D h C (2.164)
2
In a reversible flow, this results in a pressure increase at the stagnation point
due to h D h.s; p/ for s D const. On a flow line in the vicinity of the body, the
particle is therefore accelerated and consequently moves in a zone of decreasing
pressure. After the point where the profile is at its thickest, the fluid particle is once
more retarded and the pressure again increases. In the real flow, irreversibility causes
A
S
Fig. 2.15 Boundary layer on a cylindrical body; S = Stagnation point, A = Separation point, ı D
Boundary layer thickness (Baehr and Stephan 1998)
kinetic energy to be dissipated by friction and then converted into internal energy.
The kinetic energy gained during the acceleration phase is therefore less than in the
reversible flow. As a result, the particle in question has exhausted its kinetic energy
even before it enters the zone of rising pressure. This causes a change in the direction
of flow and a reverse flow zone is created through which the main flow is displaced
from the surface. Behind the separation point, the pressure remains approximately
constant; a describable flow no longer exists and heat and mass transfer come to a
virtual standstill in the subsequent still water zone, cf. Fig. 2.15.
In the case of the circular cylinder in a cross-flow, the flow affects heat and mass
transfer in an extremely complex way. Separation begins at an angle of around
80ı for a Reynolds number range from Re D 70000 to 220000. In the case of
a decreasing Nu number up to the separation point, this subsequently increases
again, because the fluid is strongly mixed by the separation eddies. Figure 2.16
illustrates this behavior qualitatively in the lower curve for Re < 1 105 . At
higher Reynolds numbers, the curve possesses a maximum after the separation
point, because the laminar boundary layer changes into a turbulent layer with better
mixing. As the thickness of the turbulent boundary layer increases, the Nusselt
number again decreases until the second minimum is reached. The above-mentioned
eddy separation ultimately results in an increase in the Nusselt number in the range
of ' > 140ı .
The tube bundle subjected to a cross-flow is of great importance for heat transfer
in steam generator construction, because many important heat exchangers, e.g.,
in the secondary heating surface segment (superheaters, feedwater preheaters) are
designed as heating surface bundles. The geometrical relationships in the bundle
(pitch across width, longitudinal pitch, in-line or staggered tube arrangement) must
be taken into account when determining a valid Nusselt number for the tube bundle.
Figure 2.17 shows the conventional types of tube assembly on heating surfaces.
The further procedure for calculating the heat transfer coefficient for a plain-tube
bundle is shown, e.g., in VDI-Wärmeatlas (2006). Only the most important points
are therefore mentioned here.
Nu
800
5
700 Re>2 10
600
d
ϕ 500
400
300
200
5
100 Re<1 10
40 80 120 160
ϕ
Fig. 2.16 Local Nusselt number on a cylinder subjected to a cross-flow dependent on Re and '
(Baehr and Stephan 1998)
da da
da
tl
tl
tl
tq tq tq
Fig. 2.17 : Common tube assemblies on heating surface bundles, Left: in-line, Center: staggered
(narrowest cross-section transverse to the direction of flow), Right: staggered (narrowest cross-
section transverse in the diagonal)
The relations given in Eq. (2.165) for the transverse- and longitudinal pitch ratios
q and l are calculated using the transverse- and longitudinal pitch tq ; tl :
tq tl
q D and l D (2.165)
da da
The pitch ratios are then used to calculate the void fraction:

D1 for l 1 (2.166)
4 q
or

D1 for l < 1 (2.167)
4 q l
The relationship for calculating the Nusselt number of a single tube row in a
cross-flow (as indicated by the index 1) is
q
Nu1 D 0:3 C Nu21;lam C Nu21;turb (2.168)
with
p p
3
Nu1;lam D 0:664 Re ;1 Pr (2.169)
0:037 Re0:8;1 Pr
Nu1;turb D (2.170)
1 C 2:443 Re0:1
;1 .Pr
2=3 1/
and
Re
Re ;1 D (2.171)
The “overflow length” of the individual plain tube 0:5da should be inserted
as a characteristic length for the determination of the Reynolds number Re. The
value from Eq. (2.166) should be used for in the single tube row in Eq. (2.171).
The Nusselt number of the bundle Nubundle results from multiplying Nu1 by an
arrangement factor fconfig , which is dependent on the arrangement of tubes. The
correct value of the void fraction should also be inserted as per Eq. (2.166) or
Eq. (2.167).
Nubundle D fconfig Nu1 (2.172)
For further information on how to calculate heat transfer in a plain-tube bundle,

please refer to the pertinent literature, e.g., VDI-Wärmeatlas (2006), Žukauskas and
Ulinskas (1988), Žukauskas (1989), and HDEH (2002).
A much greater flow of heat can be exchanged (even with a heat exchanger of the
same size) if “finned” tubes are installed in place of plain tubes in the heat exchanger
(see Fig. 2.18a and b) as an example of possible finned forms. The fins are always
arranged on the side of the smaller (weaker/poorer) heat transfer coefficient. One
typical application for finned tube heat exchangers in steam generators is the heat
recovery boiler, which can be arranged, e.g., behind a gas turbine.
Fig. 2.18 Selected examples of finned tubes. (a) Segmented spiral finned tube. (b) Rectangular
finned tube
As in the case of a plain tube, the entire heat flow transfer for a finned tube can
be calculated with the help of the relationship
QP D k Aa;O;compl #log (2.173)
The following applies for the thermal resistance k Aa;O;compl of a finned wall:
1 1 sWa 1
D C C (2.174)
k Aa;O;compl ˛in Ain;O Wa A ˛fin .Aa;O C fin Afin;O;compl /
Here Wa is the average heat conductivity, sWa is the wall thickness, and A1
is the average area of the unfinned wall; Ain;O is the surface and ˛in is the heat
transfer coefficient on the inside of the tube. ˛fin denotes the (average) heat transfer
coefficient between the fluid and the fin; Afin;O;compl is the entire fin surface, and
Aa;O;compl is the entire outer surface of the finned tube. The fin-free exterior base
area of the plain tube is calculated from Aa;O D Aa;O;compl Afin;O;compl . The fin
efficiency is denoted by fin .
The fin efficiency is defined as follows: the ratio of the heat flow QP fin (that the fin
actually absorbs) to the theoretical heat flow QP fin;theo , which the fin would receive
if it possessed the temperature of the fin base (tube surface) #R;O along its entire
length.
QP fin #fin #env

fin D D (2.175)
P
Qfin;theo #R;O #env
1
In the case of thin-walled tubes, the average area of the unfinned tube wall A can be replaced by
Ain;O for the sake of simplicity.
Fin efficiency is always less than 1 and is formally calculated from the relation-
ship
tanh.bfin /
fin D (2.176)
bfin
with the parameter bfin for fin efficiency

s
2˛fin
bfin D Hfin;wei (2.177)
fin sfin
Here sfin denotes fin thickness, Hfin;wei a weighted fin height, and fin the thermal
conductivity of the fin. The weighted fin height Hfin;wei is dependent on the form
of the fin. For the frequently used circular fin (according to Schmidt (1963a)) this
results in the following approximate example:

2Hfin
Hfin;wei D Hfin 1 C 0:35 ln 1 C (2.178)
da
with the fin height Hfin and the outer tube diameter da .
For further information on the theory of heat transfer using fin geometries, please
refer to the relevant literature, such as Baehr and Stephan (2008), Shah and Sekulić
(2003), Stasiulevičius and Skrinska (1988), HDEH (2002), or Webb (1994).
Notwithstanding the widespread use of finned tubes, the calculation equations
for heat transfer are generally insufficient for the complex physical processes in
and on the fin tube. The reason for this is the far larger number of parameters
that have to be varied compared to those of the plain tube. This is why there is
a great deal of literature dealing with the problem of heat transfer at finned tubes
(see, for example, Bogdanoff (1955), Fraß and Linzer (1992), Reid and Taborek
(1994), Wang et al. (2001), Kim et al. (1999), Hofmann et al. (2007), Hofmann
et al. (2008), Hofmann (2009), Hofmann and Walter (2012a), Hofmann and Walter
(2012b), Weierman et al. (1978), Schmidt (1963a), and Schmidt (1963b)). For this
reason, many manufacturers carry out heat transfer experiments on their finned
tubes, correcting the relationships taken from the literature.
The calculation equations of the finned tube manufacturer ESCOA are very
widespread in practice. They are used for calculating the heat transfer coefficient
on finned tube bundles which are subjected to a cross-flow and have segmented (see
Fig. 2.18a) or smooth, spiral circular fins. The given ESCOA equations are based on
the works of Weierman (1975), Weierman (1976), and Weierman et al. (1978).
Ganapathy (2003) specifies the relationship of ESCOA for calculating the

Nusselt number for an in-line or staggered tube arrangement in the heat exchanger
bundle as follows:
!0:25 0:5
1=3 Tg da C 2Hfin
Nu D Cfin;1 Cfin;3 Cfin;5 RePr (2.179)
T fin da
The coefficients Cfin;1 , Cfin;3 , and Cfin;5 are dependent on the geometrical design
of the fin (solid or segmented), or the tube arrangement in the heat exchanger bundle
(in-line or staggered) and should be used as follows:
In-Line Arrangement

tl 2:3 0:21
Cfin;1 D 0:053 1:45 2:9 Re (2.180)
da

2tl
Cfin;5 D 1:1 0:75 1:5 exp 0:7nfin exp (2.181)
tq

0:25 Hfin
Cfin;3 D 0:2 C 0:65 exp solid fin (2.182)
tfin sfin
and

0:26 Hfin
Cfin;3 D 0:25 C 0:6 exp segmented fin (2.183)
tfin sfin
Staggered Arrangement
Cfin;1 D 0:091Re0:25 (2.184)

tl
Cfin;5 D 0:7 C 0:7 0:8 exp 0:15n2fin exp (2.185)
tq

0:25 Hfin
Cfin;3 D 0:35 C 0:65 exp solid fin (2.186)
tfin sfin
and

0:17 Hfin
Cfin;3 D 0:35 C 0:65 exp segmented fin (2.187)
tfin sfin
nfin is the number of rows of tubes in the flow direction of the discharge gas. The
coefficients Cfin;1 and Cfin;5 of the in-line or staggered tube arrangement are identical
for the segmented and the plain, spiraled circular fin. The outside diameter of the
plain tube da is used as the characteristic length for the Reynolds and Nusselt
number in Eq. (2.179). ESCOA replaced the fin efficiency fin , in the calculation—
as illustrated in equation (2.176)—with the following correction equation as per
Weierman (1976):

etafin;corr D fin 0:9 C 0:1 fin (2.188)
More relationships to determine the heat transfer coefficient of finned tubes

can be found in, e.g., Webb (1994), HDEH (2002), VDI-Wärmeatlas (2006), and
Stasiulevičius and Skrinska (1988). A comparison of the different relationships in
the calculation of the finned tube heat transfer coefficient is given by Fraß et al.
(2008), Hofmann (2009), or Hofmann and Walter (2012a).
Convective Heat Transfer in Single-Phase Flow in a Tube
The calculation of convective heat transfer in a fully developed turbulent single-

phase flow in a tube can be performed as specified by Gnielinski (1975) and
Gnielinski (1995) in the equation
Fric .Re 1000/ Prf

Nuturb D r K1 K2 (2.189)
8 2=3 Fric
1 C 12:7 Prf 1
8
This has proven to be effective in water and steam zones alike. Equation (2.189)
contains the relationship of the frictional pressure drop as per Konakov (1954)
Fric D .1:8 log Re 1:5/2
and a correction factor K1 determined by Jakovlev (1960) and Hufschmidt and

Burck (1968) to take into account the temperature dependence of the properties
of the water on the heat transfer coefficient.
0:11
Prf
K1 D
PrWa
The heavy dependency of the water viscosity on the temperature is specifically

described by the Prandtl number. Prf is the Prandtl number at the average liquid
temperature and PrWa is the number at the average wall temperature.
If the working fluid is in the form of steam, Gnielinski (1995) recommends

that the correction factor K1 be calculated as follows, due to the low temperature
dependence of the Prandtl number on gases:
!0:18
Tf
K1 D
T Wa
Here T f is the average fluid temperature of the gas and T Wa is the average wall
temperature.
In general, the term given by Hausen (1959) used to address the dependence of
the heat transfer coefficient of thermal and fluid dynamic inflow in short tubes
2=3
din
K2 D 1 C
l
can be disregarded due to the extensive longitudinal expansion of the tubes in the
steam generator and the consequently diminishing influence of this correction factor.
2300 Re 106 , 0:6 Pr 105 and din =l 1 represent the range of definition
of Eq. (2.189).
In the case of hydrodynamic, fully developed laminar tube flow, Leithner (1984)
and Gnielinski (2006) specify the equation
Nulam D 4:364 (2.190)
for the average Nusselt number, where the relationship is defined for Reynolds
numbers Re < 2300.
In the transition zone between laminar and turbulent tube flow, 2300 Re < 104 ,
we can linearly interpolate between the two relationships (2.189) and (2.190) as per
the following equation:
Nuturb .Re 2300/ C Nulam .10000 Re/

Nu D (2.191)
7700
The above equations for calculating the heat transfer coefficient apply to the
subcritical pressure range.
In modern thermal power plants, the trend towards supercritical steam generators
was implemented years ago. It therefore became necessary to determine relation-
ships for the heat transfer coefficient over a wide operating range, including the
zone around the critical point. Initial experimental work in this field was carried out
in the 1950s and 1960s by Dickinson and Welch (1958), McAdams et al. (1950),
Styrikowitsch et al. (1959), Domin (1963), and Swenson et al. (1965) (et alia).
In the supercritical pressure range, the transition from the water to the steam
phase is carried out continuously. Here the physical properties of the supercritical
fluid change very quickly with the temperature in the pseudo-critical area, but
not all the properties change continuously. The considerable increase in volume
is associated with an increase in specific heat capacity—and so we also call this
area the pseudophase-change. Dynamic viscosity and thermal conductivity levels
fall sharply, however (see Griem (1995) or Styrikowitsch et al. (1959)). With the
numerical simulation of pseudo-boiling, the difficulty lies in determining the correct
reference temperature for the specific heat capacity, since even a small change in
temperature in the pseudophase-change. Considerably changes this variable. The
temperature at which specific heat capacity achieves its maximum is termed the
pseudo-critical temperature Tpc and in the case of water, this temperature rises with
the pressure as per Eq. (2.192):
Tpc D Tcrit C 0:388 105 .p pcrit / (2.192)
A simple approach for determining an appropriate spec. heat capacity—and one

which does not take any pressure changes into consideration—is the integrated
relationship derived from the definition of the heat capacity between the wall surface
and the fluid temperature:
hWa hf
cp f D (2.193)
TWa Tf
The further the pressure moves away from the critical pressure, the less impact
the effects of the pseudophase-change have.
As per Kakarala and Thomas (1974) and Hall and Jackson (1978), pseudo-
boiling can be observed at low heat flow densities and high mass flow density. Due to
the low heat flow, there is little temperature difference between the tube wall surface
and the core flow. Almost constant material properties exist over the entire cross-
section—and this explains the significant influence of spec. heat capacity on heat
transfer. If the heat flow density is increased or the mass flow density reduced, the
temperature difference between the wall surface and the average fluid temperature
increases accordingly. Consequently, constant physical properties are no longer
present on the tube cross-section and the maxima of the heat transfer coefficients are
reduced. If the heat flow density increases further, or mass flow density is further
reduced, this leads to a considerable increase in the wall temperature. In the case
of this procedure we speak of pseudo-film boiling which is associated with the
procedures in the subcritical range—here the wall surface temperature lies above the
pseudo-critical temperature and the average fluid temperature still lies below it. In
this case the heat transfer coefficient decreases. As experiments by Yamagata et al.
(1972) and Lee and Haller (1974) have shown, the limit for pseudo-film boiling lies
at very high heating surface loads. The relationship as per Yamagata et al. (1972)
qPcrit D 0:2mP 1:2

Flux (2.194)
describes the boundary curve for pseudo-film boiling.

Griem (1995) provides a more accurate representation of the physical processes

in heat transfer in the supercritical region.
In Griem (1995) and Griem (1996), Griem recommends the following procedure
for the calculation of heat transfer coefficients in the supercritical pressure range
in forced convection: The correlation behind this procedure is the Dittus-Boelter
type Nu D CRem Prn . The heat capacities for five reference temperatures are used
for determining the representative spec. heat capacity. The two highest values are
subsequently separated. The arithmetic mean is then calculated from the remaining
three values and this mean represents the characteristic heat capacity. Griem
recommended that his procedure be used for applications in which the physical
properties are heavily dependent on the temperature.
Based on extensive comparisons with measurements, Kakaç et al. (1987) recom-
mends the following equation:
0:3 n
%Wa cp f
Nuf D 0:0183Re0:82 Prf0:5 (2.195)
f
%f cp f
with the following exponents which are dependent on the reference temperature:
8
ˆ
ˆ 0:4 for TWa Tpc
ˆ
ˆ
ˆ
ˆ
ˆ
ˆ or Tf 1:2 Tpc
< TWa
n D 0:4 C 0:2 1 for Tf Tpc < TWa
ˆ
ˆ Tpc
ˆ
ˆ
ˆ " #
ˆ
ˆ0:4 C 0:2 Wa 1 1 5 TWa 1
T
:̂ for Tpc < Tf < 1:2 Tpc
Tpc Tpc
The values calculated with Griem’s correlation are more consistent with the
experimentally determined heat transfer coefficients. In contrast, however, the
relationship recommended by Kakaç et al. (1987) achieves almost as good results
with less computational effort.
Figure 2.19 shows the development of the heat transfer coefficient as a function
of the heat flow density and the spec. enthalpy for a vertical tube in the supercritical
pressure range at a pressure of p D 250 bar.
The above diagram of forced convective heat transfer is for a tube flow without
the change of physical state associated with the simultaneous presence of coexisting
phases. In many technical applications, however, there are areas in which a
multiphase flow is present, such as in the evaporator or condenser of a power plant,
a refrigerator or a heat pump. Please refer to Sect. 2.7.1 for the technically important
subrange of convective heat transfer of a two-phase flow liquid/gas in a tube.
2.5 Radiation 79
Heat transfer coefficient [kW/m2 K]

60
d in = 20 mm
50
m Flux = 1500 kg/m2 s
40 p = 250 bar
30
20
10
0
15
00
He
at
flo 1000
w
de 3 0 00
ns
ity 2 500
5
[kW 00 2000 J/kg]
/m 2
10 1500 Enth alpy [k
] 0 1 0 00 spec.
Fig. 2.19 Heat transfer coefficients as a function of the heat flow density and the spec. enthalpy
in the supercritical pressure range (Walter 2001)
2.5 Radiation
The energy transport of hot combustion gases to the surrounding walls takes
place in the combustion chamber of a steam generator mainly through radiation
that is thermally excited. It is emitted from every body and is dependent on the
body’s material properties and temperature. We call this temperature radiation,
heat radiation, or thermal radiation. There are two approaches available for the
theoretical description of the emission, transfer, and absorption of radiant energy:
the classical theory of electromagnetic waves and the quantum theory of photons.
These theories are not mutually exclusive—they are complementary and each
theory is able to describe certain specific aspects of energy transfer by radiation
exceptionally well (Baehr and Stephan 2004).
The process of heat radiation is generally based on other physical processes than
heat transfer by convection. Convection is a combination of the energy transport
of thermal internal energy (which is bound to a substance and is transported
with that substance) and heat conduction (which is responsible for the transport
of thermal internal energy in a material itself). The convective flow of energy is
proportional to the temperature difference between a fluid medium and the surface
of its bounding walls. In contrast, the transport of energy by radiation is carried out
via electromagnetic waves and is not linked to the presence of matter. The difference
in thermodynamic (absolute) temperature to the power of four is decisive for the
energy transport by radiation between two bodies.
Seen from one point, energy is transported by radiation in straight lines in all
directions of space. As mentioned above, the density of the energy flow (radiation
intensity) is dependent on wavelength and direction. In a radiation-active medium,
it can be changed by means of emission, absorption, reflection, and scattering. In
- Radiation scattered in every direction

from the direction of s
ds I(s+ds)
n - Emergent radiation
diatio
orb ed ra
- Abs
dV iation
lf rad z
dA + Se s
y
x
I(s)
+ Incident radiation
+ Interspersed radiation from all

directions in the direction of s
Fig. 2.20 Balancing of the radiation intensity along the propagation direction
emission and absorption, thermal internal energy is converted into radiation energy
or vice versa, while reflection and scattering only effect a change in the direction
of the radiation. Since emission is predominant at high temperatures and absorption
predominates at low temperatures, heat radiation causes energy to be transported
from the hot combustion zone of the furnace into colder areas such as walls and
heating zones, even against the flow direction of the fluid media. Heat radiation
thus affects energy balance and has a direct effect on temperature distribution in a
combustion chamber (Kühlert 1998).
The physical principles of radiation in technical problems can be found in many
textbooks, such as Siegel and Howell (1992) or Baehr and Stephan (2004). The
transport of energy by radiation is mathematically described by the radiative transfer
equation. It can be derived by means of an energy balance as shown in Fig. 2.20 and
is as follows for a radiation-active medium at a position in space rE in direction sE:
r; sE/
dI.E rad T 4
r; sE/ D arad n2rad
C .arad C sca / I.E
ds
Z (2.196)
sca
C r; sEsca /˚.E
I.E s sEsca / d˝sca
4
4
The radiative transfer equation describes the change in intensity along the
radiation propagation direction—the intensity is reduced by absorption and dissem-
ination and increased by the interspersal of radiation energy.
In Eq. (2.196), I is the radiation intensity, rE is the position of the balance volume
in the space, sE is the propagation direction of the radiation, sEsca is the propagation
2.5 Radiation 81
direction of the scattered radiation, s is the path length, arad is the absorption
coefficient, nrad is the refractive index, sca is the scattering coefficient, rad is the
Stefan–Boltzmann constant .5:67051 108 W=.m2 K4 //, T is the thermodynamic
temperature of the medium in the balance volume, ˚ is the phase function, and ˝sca
is the solid angle of the disseminated radiation.
.arad C sca /s is the optical thickness of the medium. The phase function ˚.E s
sEsca / is a probability density function—it describes how much radiant energy (from
which direction) is interspersed in the radiation direction sE. The integral of the phase
function is normalized to one:
Z
1
˚.E
s sEsca / d˝sca D 1 (2.197)
4
4
The scattering coefficient sca can often be treated as a constant, while the
absorption coefficient arad is usually a function of the local concentration of
H2 O and CO2 (as well as all other polyatomic molecules, which are able to
absorb radiation, such as CO) of the representative layer thickness and the total
pressure. Combustion chamber diameter is used in furnaces as a representative layer
thickness, for instance.
2.5.1 Solving the Radiative Transfer Equation
Due to the complexity of the mathematical relationships which describe the

transport of energy by radiation, an analytical solution can only be realized with
very simple geometries and extremely simplistic assumptions of the properties of
the radiation-active medium, e.g., for a medium with gray body radiation behavior
between two parallel, infinitely large, flat plates. Gray body radiation behavior
occurs when the spectral intensity of the radiation emission of the medium is
proportional to Planck’s law of black body radiation.
There are various established methods for the numerical solution of the radiative
transport equation and all are dependent on the optical properties of the radiation-
active medium. In modern CFD programs, various models for different applications
are usually built-in. In ANSYS FLUENT, for example, the following models are
available:
• Discrete transfer radiation model (DTRM)
• P-1 radiation model
• Surface-to-surface (S2S) radiation model
• Discrete ordinates (DO) radiation model.
The basic relationships of these models are described below with the nomenclature
used in ANSYS FLUENT.
Siegel and Howell (1992) and Modest (1993) (et alia) provide an overview of the
various procedures.
The methods used to determine the transport of energy by radiation can be
divided into three groups:
• statistical methods
• zones methods
• differential methods.
Statistical Methods
Statistical methods can be used to solve a variety of complex mathematical

problems. Initial states created by a random generator are subjected to a calculation
specification and the result is evaluated. The most likely solution can be determined
if the number of events in question is sufficiently large. The Monte Carlo method
for the numerical solution of the physical problem of energy transport by radiation
is one of the statistical methods.
Zones Methods
Zones methods (such as the net radiation method in Siegel et al. (1991a)) were
developed for the exchange of energy by radiation between surfaces which enclose
a cavity containing a non-radiation-active medium. The geometric conditions
of the surfaces involved in radiation exchange are described by view factors.
Analytical relationships or charts to determine these view factors exist for many
standard configurations that occur in technical applications. They can also be
determined numerically with relevant calculation routines—however, this can be
time-consuming if fine discretization is involved.
The net radiation method was expanded by enclosing a radiation-active medium
within the surfaces involved in radiation exchange, see Siegel et al. (1991b).
Differential Methods
In the case of differential methods, assumptions are made regarding the dependence
of the radiation intensity on the solid angle. This achieves the separation of the
spatial coordinates from angular dependence, resulting in a system of coupled
differential equations, which contains only spatial coordinates. When we solve the
differential equations, we obtain the free parameters of the predetermined, solid
angle dependency of the intensity. As the number of differential equations increases,
the result of the determination of solid angle dependence becomes increasingly
accurate.
2.5 Radiation 83
2.5.2 Monte Carlo Method
With the Monte Carlo method, the volume and the bounding surfaces in question
are usually divided into discrete volumes or surfaces. Rays are successively emitted
from each element; the direction of the rays is determined by random numbers.
Depending on the random numbers, individual rays can be more or less scattered
in volumes or more or less absorbed. Individual rays can be reflected or absorbed
at boundary surfaces and here the direction of the reflection and the degree of
absorption are also dependent on random numbers. The path of each individual ray
is tracked until it is absorbed.
Highly accurate results can be achieved if a large number of individual rays is
involved. This method is suitable for both complex geometries and for addressing
spectral effects. One disadvantage, however, is that a great deal of computational
effort is needed to calculate even the minimum number of individual rays required
to keep statistical fluctuations at a sufficiently low level.
2.5.3 Discrete Transfer Method
The Discrete Transfer method (DTM) combines features of the Zones method, the
Monte Carlo method, and flow models. The approach behind this method is based
on the assumption that energy exchange (through the radiation of a surface element
with its environment) only occurs in discrete directions in space and can thus be
modeled by means of individual rays.
Disregarding scattering and assuming a refractive index of 1, the change in
radiation intensity dI along the path ds is described thus:
dI arad rad T 4
C arad I D (2.198)
ds
Here arad is the absorption coefficient and T is the local gas temperature.
Assuming a constant absorption coefficient arad along the ray path, Eq. (2.198)
then gives us the following for I.s/:
rad T 4
I.s/ D .1 earad s / C I0 earad s (2.199)

where I0 is the intensity at the starting point of the observed ray path. If the area
above the surface is divided into balance volumes, the discrete rays penetrate these
and the intensity of the ray in question changes as per the following equation
(illustrated in Fig. 2.21 in a two-dimensional example):
rad Tq4
InC1 D .1 earad sn / C In earad sn (2.200)

In sn
In+1
Tq
q-pertinent cell
Fig. 2.21 Intensity change in a balance volume
q-pertinent cell
Fig. 2.22 Influence of the different rays on the source term of a balance volume
The increase in internal thermal energy in a certain volume of the radiation-active

fluid is obtained by adding together the absorbed radiation energy of all the rays
that pass through the volume in question. Figure 2.22 illustrates a two-dimensional
example.
This method—also known as “ray tracing”—gives us the transport of energy by
radiation—without explicit calculation of the angular relationships. The accuracy of
the method is primarily determined by the number of tracked beams.
With a large number of surface and volume elements, this process can quickly
become very complicated, since the number of rays to be taken into consideration
is very great. Help is provided by combining volume elements and surface elements
into groups—and this is known as “clusterization.”
Boundary Condition for the Discrete Transfer Method
To determine the radiant heat flow qPinl in a surface element, the intensity of incident
radiation on the surface element is integrated into the half space which extends over
2.5 Radiation 85
the surface element in question:

Z
qPinl D Iinl sE nE d˝ (2.201)
sEn>0
E
Here ˝ is the solid angle, the intensity of the incident beam is Iinl , sE is the
direction vector of the incident beam and the normal vector of the surface element
which faces out of the computational domain is n.E The net heat flow qPout radiated
from the surface element is calculated from the sum of the reflected radiation from
qinl and the emission of the surface element:
4
qPout D .1 "Wa / qPinl C "Wa rad TWa (2.202)
Here TWa is the thermodynamic temperature of the surface element and "Wa is its
emission coefficient. In equations (2.199) and (2.200), the necessary intensity I0 of
the surface element on the wall is in turn derived from:
qPout
I0 D (2.203)

2.5.4 P-1 Radiation Model
The P-1 radiation model is the simplest model of the spherical harmonics method, in
which intensity is developed in an orthogonal series of functions on the unit sphere.
The first order approximation (P-1) gives us a differential equation, which is similar
in form to the conservation equations for momentum, energy, and mass transport.
If the series of functions is truncated after the fourth section, this results in the
following equation for the radiation flow vector PqErad :
1
PqErad D rGrad (2.204)
3 .arad C sca / Crad sca
Here the absorption coefficient is arad , the scattering coefficient sca and the
radiation variable is Grad . Crad is the coefficient of the linear phase function, which
takes an anisotropic scattering into account. After the introduction of the parameter
1
rad D (2.205)
3 .arad C sca / Crad sca
Equation (2.204) is reduced to
PqErad D rad rGrad (2.206)

The transport equation for Grad is then
r .rad rGrad / arad Grad C 4 arad rad T 4 D S (2.207)
with the Stefan–Boltzmann constant rad and any source of radiation S .

The combination of Eq. (2.206) with Eq. (2.207) gives us:
r PqErad D arad Grad 4 arad rad T 4 (2.208)
The term r PqErad can be used directly in the energy equation and is then available
for the transport of energy by radiation.
Anisotropic Scattering
In the described P-1 radiation model, the anisotropic scattering can be taken into
account by the following phase function:
ssca sE/ D 1 C Crad sEsca sE

˚.E (2.209)
sE is the direction vector of the radiation and sEsca the direction vector of the scattered
radiation. The coefficient for the linear phase function is Crad , (1 < Crad < 1), a
material variable of the fluid. Positive values take increased forward scattering into
account, negative values address increased backscattering. Crad D 0 means isotropic
scattering.
Boundary Condition for the P-1 Radiation Model
As a condition at the surface Eq. (2.206) gives us:
PqErad nE D rad rGrad nE (2.210)
and accordingly
@Grad
qPrad; Wa D rad (2.211)
@n
We obtain the total radiant heat flow at the surface through integration over the
half space:
Z Z
4
rad TWa
IWa .E
r; sE/ nE sEd˝ D "Wa C %Wa I.E
r; E
s/ nE sE d˝ (2.212)

4 4
2.5 Radiation 87
or after evaluation of the integral,

4
rad TWa
4 "Wa
.1 %Wa / Grad;Wa
qPrad; Wa D (2.213)
2 .1 C %Wa /
Assuming that the surface exhibits gray body radiation, %Wa D 1 "Wa applies
and Eq. (2.213) is reduced to
"Wa 4

qPrad; Wa D 4 rad TWa Grad;Wa (2.214)
2 .2 "Wa /
2.5.5 Rosseland Radiation Model
The Rosseland radiation model results from the simplification of the P-1 radiation
model and is only valid for optically thick media (.arad C sca / L
1). An optical
depth of at least 3 is usually necessary.
In the case of the P-1 radiation model, the radiant heat flow is calculated from
PqErad D rad rGrad (2.215)
whereby a transport equation must be solved for Grad . For the Rosseland model,
we assume that each volume element of the radiation-active medium behaves like a
black body radiator. This results in Grad D 4 rad n2rad T 4 with the refractive index n;
for the radiant heat flow we then obtain:
PqErad D 16 rad rad n2rad T 3 rT (2.216)
This relationship corresponds to a diffusion equation. It has the same form

as Fourier’s heat conduction law, so we can deal with heat radiation and heat
conduction together:
PqE D PqEcd C PqErad (2.217)
PqE D . C rad / rT (2.218)

rad D 16 rad rad n2rad T 3 (2.219)
Here thermal conductivity is and “radiation conductivity” is rad .

Boundary Condition for the Rosseland Radiation Model
Since the approximation of the radiation transport equation by a diffusion equation

(at the transition to a wall) no longer reflects physical reality, a special boundary
condition must be used. The wall energy flow as a result of radiation qPrad; Wa is
typically defined by
4
rad .TWa Tg4 /
qPrad; Wa D (2.220)
rad
Here the gas temperature is Tg , the wall temperature TWa , and the adaptive
function is rad , which (as per Siegel and Howell (1992), for example) can be
calculated as follows:
8
ˆ
ˆ 0:5 W Nrad;Wa < 0:01
ˆ
< 3
2 b C 3 b2 12 b C 7
rad D W 0:01 Nrad;Wa 10 (2.221)
ˆ
ˆ 54
:̂0 W Nrad;Wa > 10
with
k .arad C sca /
Nrad;Wa D 3
(2.222)
4 rad TWa
and b D log10 .Nrad;Wa /.
2.5.6 Discrete Ordinates Method
In the Discrete Ordinates method (DO), the space is divided into discrete spatial
directions sE, thus reducing the directional dependence of the radiation transfer
equation to a few directions. In contrast to the Discrete Transfer method, no ray
tracing is performed in the Discrete Ordinates method—the radiation transport
equation Eq. (2.196) is, however, converted into this field equation:

r I.E s C .arad C sca / I.E
r; sE/E r; sE /
Z
rad T 4 sca (2.223)
D arad n2rad C r; sEsca / ˚.E
I.E s sEsca / d˝sca
4
4
To describe the radiation problem mathematically, a separate transport equation

must be planned for each discrete spatial direction sE. In similar fashion to the energy
equation, these equations can be solved using a finite volume method.
2.5 Radiation 89
q-pertinent cell
Surface f
Fig. 2.23 Discrete Ordinates discretization in 2 dimensions in a rectangular coordinate system
Figure 2.23 illustrates Discrete Ordinates discretization at the balance boundary

between two control volumes in a rectangular coordinate system.
In the Discrete Ordinates method, a non-gray wavelength dependence on the
radiation intensity can also be taken into account. The corresponding field equation
then becomes

r I .Er; sE/E
s C .a C sca / I .E r; sE /
Z
sca (2.224)
D a n2rad Ib C I .E
r; sEsca / ˚.E s sEsca / d˝sca
4
4
Here the index expresses the wavelength dependence, a is the spectral

absorption coefficient, and Ib is the intensity of black body radiation (index b) for
the wavelength . For calculation purposes, the wavelength spectrum is divided into
discrete bands. The radiation transport equation is integrated via the wavelength
interval, so we obtain a transport equation for I , where I represents the
radiant energy in a wavelength range of . Gray body radiation can be assumed
for each wavelength interval .
At position rE in direction sE, the total intensity I.E
r; sE/ is expressed as follows:
X
r; sE/ D
I.E I k .E
r; sE / k (2.225)
k
viz. from a summation via the wavelength bands. The boundary conditions must
also be taken into account on a (wave) band basis.
2.5.7 Surface-to-Surface Radiation Model
In technical applications, the exchange of energy by radiation can often be

determined between surfaces which enclose a space in which there is a non-active
or only slightly active radiation medium. The walls are generally impervious to
radiation (rad D 0) and have gray, diffuse radiation properties. For these surfaces
arad C rad D 1 results from the energy conservation and "Wa D arad from the gray
radiation properties—this ultimately gives us rad D 1 "Wa .
This means that the radiant heat flow emanating from a surface element is
dependent on the incident energy of all surfaces that exchange radiation with that
particular surface element. The heat flow emanating from the kth surface element is
4
qPout k D "Wa k rad TWa k C rad k qPinl k (2.226)
and the incident radiant heat flow on the kth surface element is qPinl k .
The proportion of the radiant heat flow (emanating from a surface element j)
which hits the kth surface element is expressed by the view factor Fj k . We then
obtain the heat flow qPinl k from
X
n
Ak qPinl k D Aj qPout j Fj k (2.227)
jD1
with Ak and Aj for the kth and jth surface element, respectively.
Between the view factors of the n surface elements, the reciprocity relationship
Aj Fj k D Ak Fk j für j D 1; 2; 3; : : : n (2.228)
applies, therefore the following is the result:
X
n
qPinl k D Fk j qPout j (2.229)
jD1
whereby
X
n
4
qPout k D "Wa k rad TWa k C rad k Fk j qPout j (2.230)
jD1
(taken together with Eq. (2.226)) is obtained. Rewritten to
X
n
qPout k D Erad k C rad k Fk j qPout j (2.231)
jD1
2.6 Chemical Reactions 91
with the radiant heat flow qPout k emitted from the kth surface and its emission
performance Erad k , we now obtain n equations, which are put into the matrix form
A PqEout D EErad (2.232)
and can be solved as per PqEout . The coefficient matrix of Eq. (2.232) is denoted by A.
The view factors can be determined from
Z Z
1 cos i cos j
Fi j D ırad dAi dAj (2.233)
Ai r2
Ai Aj
Here r describes the spatial distance (connecting line) of the two surfaces and
is the solid angle of the individual surface to the connecting line. ırad describes the
visibility, where ırad D 1 if dAj is visible for dAi and 0 otherwise.
2.6 Chemical Reactions
In this chapter, we shall deal with basic concepts such as reaction energy, reaction
enthalpy, standard enthalpy of formation, reaction rate, reaction order, single and
multi-step reactions, rate laws, and reaction mechanisms. A detailed description of
reaction technology can be found, for example, in Barrow (1983) and Baerns et al.
(1987).
2.6.1 Reaction Energy and Reaction Enthalpy
We speak of reaction energy when a chemical reaction takes place at a constant

volume in a closed vessel, for instance (see calorific value determination in a
bomb calorimeter). Depending on whether the reaction takes place in exothermic or
endothermic form, this energy is input or removed as heat via the system border. In a
closed system, the reaction energy URea;EP is expressed as the difference between
the internal (thermal) energy of the products UP and the reactants UE the following
therefore applies:
URea;EP D UP UE (2.234)
If we take a generalized equation:
1;E E1 C : : : i;E Ei C : : : m;P Em ! 1;P P1 C : : : k;P Pk C : : : n;P Pn

we can then use URea;EP to define the difference in the system energy before and
after the reaction.
As per Eq. (2.234), URea;EP is positive when energy is absorbed and negative
when energy is released in the form of heat during the course of the reaction; the
necessity for the supply or discharge of energy arises from the requirement to ensure
that the process basically runs isothermally.
Since many reactions take place in open vessels, viz. under the influence of
atmospheric pressure, volume change work is also carried out during the reaction—
and the process variables which occur at the system limits during the chemical
reaction are heat and work:
HRea;EP D HP HE D UP UE C p .VP VE / (2.235)
This is how we define enthalpy of reaction HRea;EP . Since reaction under

constant pressure is the default case, reaction enthalpy HRea;EP is of greater
practical interest than reaction energy URea;EP. Reactions in which heat is absorbed
are known as endothermic reactions, while reactions where heat is emitted are
termed exothermic. As mentioned above, all the information regarding absorbed
and emitted heat is related to the setting of the same temperature before and after
the reaction. As a state variable, reaction enthalpy is not dependent on a change of
state. For this reason, we can express the reaction enthalpy (for a chemical reaction
under examination) from the linear combination of two or more reaction enthalpies
of reaction equations, if the stoichiometric coefficients of the desired reaction can
be expressed by that particular linear combination (Hess’s Law). The calculation of
the reaction enthalpy is expediently carried out by using formation enthalpy. Here
a zero point is specified as the energy or enthalpy point at which the thermal state
variables assume the value of 25 ı C and 1 bar.
2.6.2 Reaction Rate
Reaction rate is defined as the number of molecules which react per period, or the
number of moles based on the volume. If we again refer to the generalized reaction
equation:
1;E E1 C : : : i;E Ei C : : : m;P Em ! 1;P P1 C : : : k;P Pk C : : : n;P Pn
with the concentrations cEi of the reactants and cPk of the products formed as well as
the stoichiometric coefficients i;E and i;P , the definition of the volumetric reaction
rate is then as follows:
1 dcEi 1 dcPk
RPvol D or RPvol D C (2.236)
i;E k;P
The temporal reduction of a reactant (negative algebraic sign) has therefore the
same amount as the increase in one of the resulting products (positive algebraic
sign).
The reaction rate thus defined is a function of the boundary conditions under
which the reaction takes place, i.e., it is dependent on the concentrations cEi of
the reactants (or the corresponding partial pressures) in gas-phase reactions and is
dependent on the temperature. The following generally applies:
RPvol D f .: : : cEi : : : ; T/ (2.237)
The differential equation (2.236) is known as the rate equation. If f .: : : cEi : : : ; T/

is known, it can be integrated for certain initial conditions; it then gives us a rate law
RPvol D g./.
Y
m

RPvol D kRea cEi;E
i
(2.238)
iD1
The proportionality constant kRea which occurs in the equation is referred to

as the rate constant—it is generally dependent on the temperature. In reaction
technology, we distinguish between elementary and gross reactions. In elementary
reactions, the reaction actually happens as described in the equation; the following
serves as an example of reaction between a hydrogen atom and bromine:
H C Br2 ! HBr C Br
In contrast, the reaction
H2 C Br2 ! 2HBr
is a gross reaction, because it consists of a series of consecutively occurring ele-

mentary reactions. The difference between primary and gross reactions leads to the
assumption that for the course of a reaction, a number of molecules have to collide
with one other in a particular orientation. Depending on the number of molecules
involved, we refer to such reactions as monomolecular, bimolecular, or trimolecular
elementary reactions. If still more molecules react with one another (as per the gross
reaction equation), this usually does not occur in a single step, but in chronologically
consecutive partial reactions, each of which may be monomolecular, bimolecular, or
trimolecular. The slowest partial reaction determines the rate for the overall reaction,
with the proviso that all other partial reactions proceed much faster. In this way we
define reactions of the first, second, and third orders, whereby the reaction order
specifies the exponent in the relationship for the reaction rate, cf. Eq. (2.236). If
we not only use the concentration of a reactant to define the reaction rate in the
rate law, but also use the product of several reactants or products, the sum of the
exponents specifies the reaction order. From the above assumptions, it follows that
Table 2.3 A selection of rate laws in reaction technology

Dimension of
Order Rate equation Rate law rate constants Half-life
dc c 1 1 c0
0 D kRea kRea D mol l s
d 2 kRea
p p
dc 2 c0 . 2 1/
1/2 D kRea .c0 c/1=2 kRea D mol1=2 l1=2 s1
d 2 h 1=2 i kRea
c0 .c0 c/1=2

dc 1 c0 1
1 D kRea .c0 c/ kRea D ln s1 ln.2/
d c0 c kRea
p
dc 2 21
3/2 D kRea .c0 c/3=2 kRea D mol1=2 l1=2 s1 p
d 2 2 1 kRea c0
1=2
3 .c0 c/1=2 c
dc 1 c0 1
2 D kRea .c0 c/2 kRea D mol1 l s1 kRea
d c0 .c0 c/ c0
dc 1 2 c0 c c2 1
3 D kRea .c0 c/3 kRea D mol2 l2 s1 kRea
d 2 c20 .c0 c/2 c0
we actually can expect only integer reaction orders; however, fractional reaction
orders are possible through coupling with subsequent reactions.
The most important rate laws used in reaction technology are shown in Table 2.3:
Considerations Regarding Reactions of the First and Higher Orders
The following is an example reaction:
.CH3 /3 CBr C H2O ! .CH3 /3 COH C HBr
If we plot the current bromide concentration (.CH3 /3 CBr) into a logarithmic

diagram over time, the first order reaction measurement points will be in a straight
line.
dc
RPvol D kRea c (2.239)
d
If we use the initial condition c D c0 with D 0 , we obtain:
Zc Z
dc
D kRea d (2.240)
c
cDc0 D0
or

c
ln D kRea (2.241)
c0
And as a result, we obtain:
kRea
log.c/ D C log.c0 / (2.242)
2:303
Any attempt to adjust the measurement data to a different rate law would have
failed. The value of the rate constants can be calculated from the slope of the log c;
straight line.
As per the second order, reactions take place when the rate of the square of
a reactant’s concentration or of the product of two reactants’ concentrations is
proportional. With the same high initial concentration of the two reactants, this
case is reduced to the previously described case; provided that the two reactants
are involved in the course of the reaction to the same extent. The result is therefore:
Zc Z
dc 1 1
D kRea d D D kRea (2.243)
c c c0
cDc0 D0
In the case of the reaction order n D 2, the measuring points in a 1=c; diagram
therefore lie on a straight line. We again obtain the rate constant kRea from the slope
of the straight line.
The following result is obtained through conversion at different initial concentra-
tions .c0;1 ; c0;2 / of the two reactants and the existing product concentration c at the
point in time :
dc
RPvol D kRea .c0;1 c/ .c0;2 c/ (2.244)
d
After decomposing partial fractions, inserting the limits and further conversion,
the result is

1 c0;2 .c0;1 c/
ln D kRea (2.245)
c0;1 c0;2 c0;1 .c0;2 c/
If an overall reaction is described by a large number of coupled reactions (e.g.,

the combustion of natural gas) in the simulation of large furnaces, it is best to first
try a reduced number of reactions (ILDM, Intrinsic Low Dimensional Model) to
ascertain whether or not equivalent results can be obtained from a qualitative and
quantitative standpoint. Please refer to Nafe et al. (2002) for more information on
this.
2.7 Two-Phase Flow
In contrast to the single-phase flow, two physical phases coexist in two-phase flows
(solid–liquid, solid–gas, liquid–gas, or liquid–liquid). We use the term two-phase
flow also when two phases are associated with different materials, such as an ash
particle being transported with the exhaust-gas mass flow.
The most widely used forms of two-phase flow in steam generator construction—
gas-liquid and gas-solid—will be explained in more detail in the following sections.
2.7.1 Two-Phase Flow Gas–Liquid
Flow Pattern in the Gas–Liquid Two-Phase Flow
In a gas–liquid flow, both phases can assume very different phase distributions
(referred to as flow pattern). These flow patterns are dependent on the volume
fraction of the gas in the total flow and the position of the flow channel in the
space (horizontal, vertical, or inclined). Important physical parameters influencing
the flow pattern include surface tension, fluid velocity, heat flow from the wall, and
gravity.
When modeling a two-phase flow, it is very important to know the flow pattern
that occur, since they have a big impact on the modeling of physical phenomena.
So a model that has been specifically developed for, e.g., a bubble flow would not
provide good results for an annular flow.
Figure 2.24 shows the basic types of flow pattern in a horizontal tube. Figure 2.28
shows a vertical tube with upward flow. In both cases, the fluid enters as a subcooled
liquid into the heated evaporation tube and leaves this as superheated vapor. Mixed
and transitional forms can also occur between the flow modes shown. A detailed
description of individual horizontal and vertical flow modes can be found, for
example, in Delhaye (1981a), Collier and Thome (1994), Baehr and Stephan (1994),
and Tong and Tang (1997).
Dry pipe wall
Subcooled Superheated
Bubbly
single phase vapor
flow Plug flow Slug flow Wavy flow Annular flow
liquid
Fig. 2.24 Flow pattern in a horizontal, heated tube

2.7 Two-Phase Flow 97
Flow Pattern Maps in the Gas–Liquid Two-Phase Flow
A flow pattern map is defined as a two-dimensional representation of the domain

of existence of the various flow pattern. These charts, however, are only a rough
guide—a clear borderline does not exist, because the transitions between the
different flow patterns are fluent, so comparing different flow pattern maps is very
difficult. Many of these flow pattern maps have also been developed for an adiabatic
two-phase flow and cannot be used with any great confidence for a two-phase flow
with heat input. Simple flow pattern maps use the same axes for the different types
of flow pattern, while complex maps for individual patterns use different axes.
Figure 2.25 shows an example of a flow pattern map for a vertical upward flow
according to Hewitt and Roberts. This chart can be used for a flow consisting of an
air–water mixture in a pressure range of up to 5.4 bar, or a water-steam mixture at
higher pressures (34.5 to 69 bar). The diameter of the vertical tube can vary between
10 and 30 mm.
6
10
kg
m s2
5
10
4
10
Wispy
3 Annular
/ρg
10 Annular
mFlux xD
2
2
10
2
Churn Bubbly
1
10
10
0
Bubbly-
Slug slug
-1
10
1 2 3 4 5
10 10 10 10 10 kg 106
2 2 m s2
mFlux (1-xD) /ρ
f
Fig. 2.25 Flow pattern map for the vertical flow (Hewitt and Roberts 1969)
4 1
10 10
Annular flow 4
Bubbly flow
3 0
10 1 10
3
4
f1 f2 ,f3
2
Intermittent
-1
10 (plug/slug flow) 10
Wavy flow
1
1 -2
10 2 10
Stratified flow
-3
0 10
10 -3 -2 -1 0 1 2 3 4
10 10 10 10 10 10 10 10
X 2ph
Fig. 2.26 Flow pattern map for a horizontal tube (Taitel and Dukler 1976)
A more complex flow pattern map for horizontal and inclined tubes was
developed by Taitel and Dukler (1976)—it is shown in Fig. 2.26. As can be seen
in the figure, different coordinate systems are used—these are dependent on the
transition zone between the two flow pattern.
According to Taitel and Dukler (1976), the transition from wave flow to the
intermittent slug/plug flow or annular flow—curve 1 in Fig. 2.26—is calculated by
the function f1 .
r
%g wgo
f1 D p (2.246)
%f %g d g cos '
The angle ' shows the inclination of the tube relative to the horizontal; the count
is clockwise. A positive value for the angle should therefore be used for a downward
flow.
According to Taitel and Duckler, the boundary between the wavy and the
stratified flow—curve 2 in Fig. 2.26—is determined using the function f2 .
%g w2go wfo
f2 D (2.247)
.%f %g / f g cos '
wgo and wfo in the equations (2.246) and (2.247) denote the average superficial
velocities of the gaseous or liquid phase and they are defined as follows:
xPD mP Flux .1 xPD / mP Flux

wgo D and wfo D (2.248)
%g %f
The transition from the bubble to the intermittent slug/plug flow is determined
using f3
s
jdp=dxjf ;Fric
f3 D (2.249)
.%f %g /g cos '
jdp=dxjf ;Fric represents the value of the frictional pressure drop of the pure liquid
phase; i.e., the calculation of the fluid-mechanical friction pressure loss is carried
out under the assumption that the liquid portion of the two-phase mixture flows in
the tube by itself. The transition from a annular flow to bubbly or the intermittent
plug/slug flows (curve 4) is defined by a line at a constant Martinelli parameter,
X2ph .
s
jdp=dxjf ;Fric
X2ph D (2.250)
jdp=dxjg;Fric
For more information on flow pattern maps in a gas–liquid flow, please refer to
Delhaye (1981a), Collier and Thome (1994), Tong and Tang (1997), and Baehr and
Stephan (1994).
Mathematical Description of the Two-Phase Flow
The mathematical treatment of the multiphase gas–liquid flow basically differenti-

ates between the so-called homogeneous, heterogeneous, and the two-fluid models.
Below a brief overview of these multiphase models is presented. Please refer to
Huhn and Wolf (1975), Kolev (1986), Collier and Thome (1994), Mayinger (1982),
Delhaye et al. (1981b), Wallis (1969), Butterworth and Hewitt (1977), Kleinstreuer
(2003) or Whalley (1996) (et alia) for a more detailed and comprehensive discussion
of the mathematical description of the two-phase flow.
In the case of the homogeneous model it is assumed that the gas and the liquid
flow through the flow channel in the form of a homogeneous mixture and that there
is no difference in velocity between the two phases. Average values are created
from the thermodynamic state variables of the two phases. These values are taken
to be constant for the entire cross-section. The water-steam mixture can therefore
be treated like a single-phase flow. Under these conditions, the relationships of the
conservation equations for momentum, mass, and energy derived in Sect. 2.1 apply
for the description of the flow. In the balance equations, the density must be replaced
by the average density of the two-phase mixture:
% D ˛fg %g C .1 ˛fg /%f (2.251)
In the model representation of the heterogeneous model both phases flow

separately at different velocities, adjacent to one another in the flow channel; the
so-called slip between the two physical states of the working fluid therefore exists.
An average value for the velocity and for the individual state variables is used
to calculate each phase. In the heterogeneous model, the mathematical modeling
of the two-phase flow and the associated accuracy of the physical flow processes
description depend on the number of balance equations used. In contrast to the
homogeneous model, up to six balance equations—one momentum, mass, and
energy balance for each phase—can be used for calculating the flow of the two-
phase mixture of water and steam. The solution of the equations is closed in
connection with relationships which describe the interaction of the two phases and
the interaction of the two phases with the tube wall. This additional information can
be obtained from empirical correlations that specify the wall shear stress and the
slip, or the steam volume fraction in dependence on the primary flow parameters. A
direct coupling of the two phases does not exist.
In contrast to the heterogeneous model, the two-fluid model takes into account
the interaction between the two phases in the six balance equations which describe
them. To this end, the flow of each phase is described using the “flow conduit.”
Here interactions can only occur at the phase interfacial area (the contact surfaces
of the two flow conduit tubes). In addition to these six balance equations, seven
constitutive laws are required to ensure the closing of the equation system. The
provision of the balance equations of the two-fluid model can take place with the aid
of two different forms of averaging: “temporal” (Ishii 1975) and “spatial” averaging
((Kocamustafaogullari 1971) in (Delhaye et al. 1981b)). The real difficulty here,
however, is the creation of laws for the determination of transport equation
approaches, since these are extremely complex (Haßdenteufel 1983).
The closure laws for the two-fluid model are dependent on the existing flow
pattern, which therefore has to be specified with the aid of flow pattern maps. The
two-fluid model balance equations recommended by Yadigaroglu and Lahey (1987)
and taken from Levy (1999) are detailed below for a one-dimensional tube flow.
Averaging the variables took place via the cross-sectional area of the tube. The
instantaneous averaged cross-sectional area of a variable f , which can be averaged
over the cross-sectional area of a tube at any point x, is calculated from:
Z
1
f D f dA (2.252)
A
A
For phase-dependent variables (e.g., the local velocity of the liquid wf and the
gas wg ) the corresponding cross-sectional area average is calculated from
Z Z
1 1
wf D wf dAf and wg D wg dAg (2.253)
Af Ag
Af Ag
Af and Ag represent the area occupied by the liquid or the gas. We can write the
continuity equation for the two phases as follows:
@ 1 @
%f .1 ˛ fg / C %f .1 ˛ fg /wf A D 2ph (2.254)
@ A @x
@ 1 @
%g ˛ fg C %g ˛ fg wg A D 2ph (2.255)
@ A @x
2ph denotes the volumetric mass transfer rate between the liquid and gaseous
phases. One part of this mass transfer rate can occur at the wall and the remainder
at the interface between the two phases.
Assuming an equal pressure for both phases, the following result is obtained for
the momentum balances:
@ 1 @
%f .1 ˛ fg /wf C %f .1 ˛ fg /w2f A
@ A @x
@p UWa;f Wa;f UIface Iface
D .1 ˛ fg / g%f .1 ˛ fg / sin ' C (2.256)
@x A A
@.wg wf /
2ph wIface;f C ˛ fg % b .1 ˛ fg /
@
@ 1 @
%g ˛ fg wg C %g ˛ fg w2g A
@ A @x
@p UWa;g Wa;g UIface Iface
D ˛ fg g%g ˛ fg sin ' (2.257)
@x A A
@.wg wf /
C 2ph wIface;g ˛ fg % b .1 ˛ fg /
@
The terms on the right-hand side of the equations (2.256) and (2.257) represent
the forces acting on the two phases. The first term on the right-hand side of
the equations (2.256) and (2.257) represents the net pressure force acting on the
individual phase, while the second term is the gravitational force. The third and
fourth terms represent the shear stresses of the tube wall Wa;g acting on the
individual phases and on the circumference of the interface to the second phase
Iface . The parameters UWa;g and UWa;f are the circumferential wall portions that are
wetted by the corresponding phase. The penultimate term on the right-hand side
of the equations (2.256) and (2.257) represents the additional momentum (at the
interface) into the adjacent phase by means of mass transfer with the second phase.
The mass exchange through the interface into the adjacent phase has an interface
velocity of wIface;f or wIface;g . The last term represents a “virtual mass term,” which
is not included in the conservation equations without mass transfer via the interface.
The constant b varies with the flow pattern. In its simplest form—as implemented
in the simulation program RELAP—the constant takes the value of 0.5 for the
bubble flow and is identical to zero for the stratified flow (Levy 1999). The different
relationships for calculating the virtual mass term are discussed in detail in Ishii
and Mishima (1984). At this point it should be noted, however, that this term is
only meaningful for very fast changes in the flow (e.g., critical flows)—it serves to
stabilize the numerical solution of the balance equations.
The energy balances of the two phases on the basis of total enthalpy result in the
following:
@ 1 @
%f .1 ˛ fg / hf ;tota C %f .1 ˛ fg / hf ;tota wf A
@ A @x
00
qIface;f UIface q00Wa;f UWa;f
D q000
f .1 ˛ fg / C C 2ph hIface;f ;tota (2.258)
A A
@p UIface
C .1 ˛ fg / diss Iface wIface;f
@ A
@ 1 @
%g ˛ fg hg;tota C %g ˛ fg hg;tota wg A
@ A @x
q00Iface;g UIface q00Wa;g UWa;g
D q000 ˛
g fg C C C 2ph hIface;g;tota (2.259)
A A
@p UIface
C ˛ fg diss Iface wIface;g
@ A
with the total enthalpy, written for the liquid phase
w2f
hf ;tota D hf C gx sin ' (2.260)
2
The first term on the right-hand side of the equations (2.258) and (2.259)
represents the internal heat production due to the volumetric heat sources q000 f and
q000
g . The second term represents the heat flow via the interfacial perimeter, UIface . The
third term represents the heat flow passed to the phase in question (from the heated
portion of the tube circumference UWa;f or UWa;g wetted by that phase) and supplied
from the wall. The fourth term on the right-hand side is the energy supplied to the
adjacent phase with the mass flow that passes through the interface into the adjacent
phase. The fifth term represents the reversible work carried out by the expansion or
contraction of the phase. The last term represents the energy dissipation between the
two phases. diss is the part of the interfacial energy dissipated that is converted into
the gas phase.
It should be noted at this point that the same circumference of the interface UIface
should be used for both the momentum and the energy balance.
Relationships for the individual exchange terms on the right-hand side of the
momentum and energy balances can be found, e.g., in Levy (1999) or Yadigaroglu
(1995).
Besides the above-mentioned models, there are still a number of hybrid flow
models. These include the variable density model (Bankoff 1960), the entrainment
model by Levy (1966) and the drift-flux model, which is credited to Zuber and
Findlay (1965), Wallis (1969), and Ishii (1977). The drift-flux model represents
a further development of the homogeneous model, whereby the different velocities
of the liquid and gas phases are taken into account. Some of these models, e.g.,
by Zuber and Findlay (1965) or Chexal et al. (1997) can also address a counter-
current flow of gas and liquid. The drift-flux model achieves better results than the
homogeneous model, especially at low velocities.
The drift-flux model developed by Chexal et al. (1997) is independent of the flow
pattern and therefore requires no flow pattern maps. The model was developed for
vertical as well as horizontal and inclined evaporator tubes and is suitable for the
entire pressure range. The use of this model, however, is complicated. A detailed
description of different drift velocity models can be found in Kolev (1986).
Additional information on one-dimensional multi-equation models can be found
in, e.g., Bouré and Delhaye (1982), Hetsroni (1995), and Yadigaroglu (1995), while
Lahey (2005) provides an overview of the topic of 3-dimensional simulation models
for two-phase flows.
Pressure Drop in the Gas–Liquid Two-Phase Flow
In a single-phase flow, pressure loss can be predicted with a relatively high degree
of accuracy; but the same cannot be said for calculating pressure loss in a two-phase
flow. According to Mayinger (1982), one reason for this is the difficulty involved in
accurately measuring the pressure drop in a multiphase flow.
Approaches for predicting the fluid-mechanical energy loss of a two-phase
mixture are based on the findings regarding the single-phase flow—although in
addition to the influencing variables of the single-phase fluid on pressure drop
in the flow of a gas–liquid mixture, a further large number of fluid-dynamic and
thermodynamic parameters must be taken into consideration, such as different
densities and viscosities as well as slip between gas and liquid. Martinelli et al.
(1948) were the first who dealt with similar observations to calculate pressure drops
in a two-phase flow. They started with the idea that by introducing an additional
coefficient—the so-called two-phase multiplier ˚ 2 , the pressure drop in a gas–liquid
mixture could be ascribed to the pressure loss of a single-phase flow. Lockhart and
Martinelli (1949) later completed these deliberations.
According to Martinelli et al. (1948), the pressure drop in a two-phase flow can
be specified by the relationship:
p2ph D p1ph ˚ 2 (2.261)
The fluid-mechanical energy loss of the single-phase flow p1ph is used as a

reference value for the pressure drop of the mixture p2ph , based on the assumption
that only the gas or the liquid flows in the tube. The two-phase multiplier ˚ 2 is
dependent on the system pressure and the steam content of the gas–liquid flow (see
also Thom (1964)).
Pressure Drop Due to Tube Friction
The fluid-mechanical energy loss due to friction is calculated for a single-phase flow
as per:
l mP 2Flux
pFric D Fric (2.262)
dhyd 2%
The friction coefficient Fric —itself a function of the Reynolds number Re and
the relative tube roughness—can be seen in the Moody diagram. The diagram is
subdivided into laminar and turbulent flow zones and the transition area between
these two zones. The friction coefficient Fric can be calculated for the fully
developed laminar tube flow by means of:
64
Fric D (2.263)
Re
Equation (2.263) is valid for Reynolds numbers of the working fluid water Re
2320.
In a fully developed turbulent tube flow, the following relationship is used to
determine the friction coefficient Fric :
1
Fric D (2.264)
dhyd 2
1:14 C 2 log
kR
where dhyd D din for a circular cross-section of the tube. The definition domain
of Eq. (2.264) does not, however, extend over the entire turbulent area of the tube
flow from which the laminar-turbulent conversion of the tube flow takes place. In
the relevant literature (Richter (1962), Kast (1996), Zoebl and Kruschik (1982),
or Truckenbrodt (1983)), the lower
limit
of the definition domain of Eq. (2.264) is
p
specified for water by Re Fric dhyd > 200.
kR
is used in the transition region, which lies between Re > 2320

Equation (2.265)
p
and Re Fric dkhydR
< 200 of equations (2.263) and (2.264).

1 kR 2:51
p D 2 log C p (2.265)
Fric 3:71dhyd Re Fric
This is an implicit equation which must be solved iteratively.

Due to the degree of complexity involved, analytical recording of the frictional

pressure loss of a two-phase flow has still not been carried out to this day. The
calculation rules that do exist are therefore based on empirical or semi-empirical
findings concerning correlations. There are approaches, for example, in Chisholm
(1967) and Johannessen (1972) that provide us with theoretical relationships based
on experiments.
Starting from the idea of Martinelli et al. (1948), i.e., to ascribe the frictional
pressure drop of a heterogeneous two-phase flow to the pressure loss of a single-
phase flow by means of the two-phase multiplier ˚ 2 , numerous authors such as
Thom (1964), Baroczy (1966), Lombardi and Pedrocchi (1972), Chisholm (1973)
or Friedel (1978), and Friedel (1979) have published their own equations and
calculation methods for determining the two-phase multiplier. Improvements in the
calculation of the two-phase multiplier were achieved according to Mayinger (1982)
in that
• additional factors that influenced the two-phase multiplier, such as the mass flow
rate in Baroczy (1966) or Chisholm (1973), were taken into account
• attempts were made to find a simple mathematical relationship to describe ˚ 2
(see Lombardi and Pedrocchi (1972)), or
• the approaches could be put on a much broader experimental basis, as in, e.g.,
Friedel (1978) and Friedel (1979).
Collier and Thome (1994) state that for the homogeneous and the heterogeneous
two-phase flows the relationships in Martinelli et al. (1948), Friedel (1978), Friedel
(1979), or Baroczy (1966) can be used.
A comparison of the different relationships for calculating the two-phase mul-
tiplier ˚ 2 for the friction pressure drop using a homogeneous model is given in
Teichel (1978).
According to Mayinger (1982), Collier and Thome (1994), or Whalley (1996),
the frictional pressure drop of a two-phase flow is currently best reproduced using
the relationship presented by Friedel (1978). Based on his own data and own
procedure, as well as on the basis of literature data and eleven other procedures
for determining the two-phase multiplication factor from relevant literature, Zheng
(1991a) and Zheng et al. (1991b) compared the equation of Friedel. The relationship
developed by Friedel reproduced the empirical data efficiently.
Based on the good accordance of Friedel’s equation with measured data2 and the
application in the homogeneous two-phase flow model, his work in this respect is
explained below in more detail.
For the correlation developed by Friedel, Friedel had the idea that the two-phase
pressure drop should be calculated as if the entire water-steam mixture flowed as a
liquid phase, covering the entire cross-section. In his empirical approaches, Friedel
2
Friedel based the development of his equation on a database taken from the relevant literature—
this gave him 25000 measured values of two-phase flow pressure drops with which to work.
distinguishes between a vertical upward or a horizontal flow, on the one hand, and a
vertical downward flow, on the other.
According to Friedel, the two-phase multiplier for the frictional pressure drop of
a vertical upward or horizontal flow is as follows:
3:24 b2 b3
˚f20 ;Fric D b1 C 0:045
(2.266)
Frfg We0:035
fg
with the coefficients

2 %f g0 ;Fric
b1 D .1 xPD / C xP2D
%g f0 ;Fric
0:91 0:19
%f g g 0:7
b2 D 1 and
%g f f
0:224
b3 D xP0:78
D .1 xPD /
For a vertical downward flow, Friedel’s two-phase multiplier is calculated using

0:03
48:6 b2 b3 Frfg
˚f20 ;Fric D b1 C (2.267)
We0:12
fg
and the parameters

2 %f g0 ;Fric
b1 D .1 xPD / C xP2D
%g f0 ; Fric
0:9 0:73
%f g g 7:4
b2 D 1 and
%g f f
0:29
b3 D xP0:8
D .1 xPD /
The following applies for the steam quality xPD , the Froude- Frfg , and Weber Wefg
numbers contained in equations (2.266) and (2.267).
mP g
xPD D (2.268)
mP g C mP f
mP 2Flux;compl
Frfg D (2.269)
g din %2
respectively
mP 2Flux;compl din
Wefg D (2.270)
%
To calculate the frictional pressure loss coefficient for the tube flow j;Fric Friedel
uses the relationship as per Techo et al. (1965), which is independent from the actual
roughness of the inner tube wall.
64
j;Fric D for Rej 1055
Rej
" #2
Rej
j;Fric D 0:86859 ln for Rej > 1055
1:964 ln.Rej / 3:8215
with j D f0 ; g0 .
It must nevertheless be noted at this point that for f =g > 1000 Friedel’s
relationship does not match the measured values at all well.
Pressure Drop in Molded Parts
The approaches to calculating the fluid-mechanical energy loss of a two-phase

mixture in, e.g., a tube bend are also based on the findings for the single-phase
flow. As in the case of the calculation of pressure loss due to friction, a two-phase
2
multiplier ˚bend is also introduced for a tube bend. The most reliable experimental
2
method to determine the two-phase multiplier ˚bend for calculating the pressure loss
ı
of a two-phase flow in a 90 tube bend was developed by Chisholm (1980). Like
Friedel (1979), Chisholm also assumes that the pressure loss caused by the 90ı
bend can be related to that of a fluid-mechanical energy loss, which would occur
if all of the water-steam mixture were to flow as a liquid. According to Chisholm
2
(1980), the two-phase multiplier ˚bend of a 90ı bend in a homogeneous gas–liquid
flow is calculated by the following, easily evaluated relationship:

2 %f
˚bend D1C 1 b xPD .1 xPD / C xP2D (2.271)
%g
In Collier and Thome (1994), Collier and Thome specify values for the coeffi-
cient b of a 90ı bend depending on the relationship rbend =din .
According to Chisholm, a generalized relationship of the coefficient b results in
the following:
2:2
bD1C
l (2.272)
Fric 2C rbend
din
din
Fric is the tube friction factor for single-phase fluid-mechanical pressure loss. In the
calculation of the single-phase pressure drop at a tube bend, the loss is compared
with the fluid-mechanical energy loss in a straight tube of the same diameter. The
50
length/diameter l/d in
Equivalent 40
30
20
10
0 2 4 6 0
Relative radius rbend /din
Fig. 2.27 The ratio of equivalent length to diameter of a straight tube, with the same pressure loss
as a 90ı tube bend with the relative radius rbend /din (Muschelknautz and Wellenhofer 2006)
conversion is done with the help of the equivalent length l/din . The two-phase fluid-
mechanical pressure drop in a tube bend is thus:
2 l mP 2Flux vf 2
p2ph;bend D p1ph;bend ˚bend D Fric ˚bend (2.273)
din 2
Figure 2.27 shows the ratio of equivalent length to the diameter of a straight tube
with the same pressure drop as a 90ı tube bend with the relative radius rbend /din .
According to Muschelknautz and Wellenhofer (2006), the coefficient b in the
angle range 90ı < 'bend 180ı of the tube bend is determined with the aid of
Eq. (2.274).
2:2 l 0
bD1C bend;90 (2.274)
l rbend lbend;'bend
Fric 2C
din din
For tube bends where 'bend < 90ı , Muschelknautz and Wellenhofer (2006)
recommend using the value of the coefficient b where 'bend D 90ı .
Recent work on two-phase pressure loss in tube bends can be found, for example,
in Azzi et al. (2000), Azzi et al. (2003), and Azzi et al. (2005).
The calculation rules for determining the fluid-mechanical energy losses of other
molded parts such as tube expansions or tube constrictions can be found in the
relevant literature, e.g., Schmidt and Friedel (1997), Collier and Thome (1994),
Wallis (1969), Delhaye et al. (1981b), Azzopardi et al. (1987), or Tong and Tang
(1997).
Convective Heat Transfer in the Two-Phase Flow of Water-Steam
Figure 2.28 shows a vertical evaporator tube, heated uniformly over its entire length.
A subcooled liquid is fed into the tube from below. The heat flow density qP is
selected in such a manner that complete evaporation of the working medium occurs.
In energy and process engineering, evaporation occurs mostly in forced convec-
tion, where the buoyancy of the bubbles and pressure difference acting along the
heating surface overlap. Flow pattern occurring during evaporation and the heat
transfer regions associated with these patterns can be seen in Fig. 2.28.
Flow patterns Heat transfer regions
Convective heat
Superheated transfer to the steam
steam
Drop Post - dryout region

flow
Dryout
Annular Convective boiling

flow
Churn
flow
Plug Saturated
flow nucleate boiling
Bubbly
flow
Subcooled boiling
Subcooled Convective heat
liquid transfer to the liquid
Fig. 2.28 Flow patterns and associated heat transfer regions in a vertical, heated tube
We distinguish between the following zones for heat transfer at subcritical

pressures:
• Convective heat transfer to water:
Here the heat transfer—discussed in detail in Sect. 2.4.1—follows the laws of
single-phase forced convection.
• Subcooled boiling:
Here the wall temperature exceeds the saturation temperature of the fluid by a
certain amount, although the temperature in the core of the liquid still lies below
the saturation temperature. Despite the increasing enthalpy of the fluid in this
zone, the wall temperature remains nearly constant and is a few Kelvin above the
saturation temperature.
• Saturated nucleate boiling and convective (flow) boiling:
When the fluid reaches saturation temperature, the nucleate boiling zone
merges with the subcooled boiling zone, with an approximately constant heat
transfer coefficient. With increasing steam quality, the working fluid reaches the
annular flow zone. Here the heat from the tube wall is increasingly transferred by
convection to the film of water; hence the name given to this zone—convective
flow boiling. The heat transfer coefficient increases in this zone.
• Boiling crisis and post-dryout region:
When the liquid film on the wall has completely vaporized, a boiling crisis
takes place. The heat transfer decreases rapidly (see Fig. 2.30) and the wall
temperature increases significantly. Knowledge of the maximum values of the
wall temperature is of great importance for designing the correct strength of
steam generator tubes. When the tube wall has dried out, the next area is the spray
flow zone, in which convective heat transfer to the steam and to the entrained
water droplets occurs.
• Convective heat transfer to steam:
In this region all the water droplets have evaporated completely, creating a
single-phase flow of steam. Heat transfer follows the laws of single-phase forced
convection.
For a more detailed description of individual flow patterns and heat transfer zones
illustrated in Fig. 2.28, please refer to the relevant literature, e.g., Huhn and Wolf
(1975), Mayinger (1982), Stephan (1988), Baehr and Stephan (1994), Collier and
Thome (1994), or Whalley (1996).
Several selected relationships for calculating heat transfer coefficients in different
two-phase flow heat transfer zones are given below.
Tube with a Vertical Upward Flow
As can be seen in Fig. 2.28, a subcooled liquid enters the vertical evaporator
channel from below and single-phase convective heat transfer to the fluid then takes
place. If the channel wall is sufficiently overheated in comparison to the saturation
temperature of the working fluid, this will result in the possible occurrence of
bubbles on the tube surface, at which point subcooled boiling will take place. Only
a few bubbles are created at first, so the major portion of the heat flow is still
transmitted by convection on the liquid between the bubbles. Relevant literature
describes this procedure as “partial subcooled boiling.” As the wall temperature
increases, the number of bubbles increases and the convectively transferred heat
flow decreases. With increasing bubble density, the convectively transferred heat
flow is negligible and we now find ourselves in the “fully developed subcooled
boiling zone”; here flow rate and subcooling have only a dwindling influence on
the wall temperature.
Jens and Lottes (1951) collected all the various measurement values that were
available for fully developed subcooled boiling in a vertical upward flow of water—
and obtained the following empirical relationship for the temperature difference
between wall temperature and saturation temperature:
#Wa #Sat D 0:79057qP0:25 e.p=62:0510 /

5
(2.275)
Equation (2.275) is valid for high pressures and large heat flow densities.
At low pressures (< 50 bar) and low heat flow densities (< 300 kW/m2 ) the
equation modified by Thom et al. (1965) provides more accurate values.
#Wa #Sat D 0:02265qP0:5 e.p=8710 /

5
(2.276)
The heat transfer coefficient in the subcooled boiling zone—from the value of
the single-phase flow to that of saturated boiling—is calculated according to the
following relationship:
qP
˛D (2.277)
#Sat #Bal C .#Wa #Sat /
The values used in Eqs. (2.275) and (2.276) should be inserted for .#Wa #Sat /.
The fluid temperature #Bal is calculated on the basis of the energy balance.
As can be seen in Fig. 2.28 nucleate boiling of the saturated liquid follows
the subcooled boiling zone. Definition-wise, saturated boiling begins when the
calculated steam quality becomes zero—assuming, however, a thermodynamic
equilibrium. Here the heat transfer mechanism is independent of the mass flow
rate and the local enthalpy—so it is identical to that of subcooled boiling. Equa-
tion (2.277) can therefore also be used for nucleate boiling, if the fact that
the fluid has already reached the saturation temperature is taken into account.
Equation (2.277) can thus be transferred to:
qP
˛2ph D (2.278)
.#Wa #Sat /
For calculating the temperature difference .#Wa #Sat / the equations (2.275)
and (2.276) can be used.
For the design of steam generators the relationships according to Bogdanoff

(1955) to calculate the heat transfer coefficients in the nucleate boiling zone are
often used.
˛2ph D 1:86 103 .860 q/

P 0:7 .1:0197 p/0:3 (2.279)
2
qP 116 kW=m
3
P .1:0197 p/0:23
˛2ph D 2:20875 10 .860 q/ 0:7
(2.280)
174 kW/m2 qP 290 kW/m2
˛2ph D 2:67375 103 .860 q/
P 0:7 .1:0197 p/0:175 (2.281)
qP > 290 kW/m2
However, the pressure p should be inserted here in bar and the heat flow density
qP in kW/m2 . The equations (2.279) to (2.281) are valid in the pressure range p 68
bar—they give us a heat transfer coefficient ˛2ph in kW/(m2 K). For pressures greater
than 68 bar, the values for p D 68 bar should be used.
In a heated evaporator tube, the wetting of the tube surface can no longer
be maintained after a certain steam mass fraction has been exceeded. When this
happens, the so-called boiling crisis takes place, leading to a deterioration of the heat
transfer and thus to a decrease in the heat transfer coefficient. An abrupt increase in
the wall temperature occurs in systems with an impressed heat flow, as found in
nuclear or electric heating or in heat supplied by radiation. In contrast, a drastic
decrease in the heat flow density occurs when the boiling crisis is exceeded in
systems with an impressed wall temperature, like heat exchangers or condensers.
These phenomena are collectively known as “critical boiling conditions.” We
generally understand this as being the lowering of the heat transfer coefficient after
a critical heat flow density has been exceeded.
Basically, we distinguish between two types of boiling crisis:
• Film boiling (Boiling Crisis Type 1 or Departure of Nucleate Boiling—DNB):
Here the liquid forms the continuous phase. A vapor film separating the water
from the wall is formed on the wall when the critical heat flow density has
been exceeded. The heat transfer coefficient falls sharply due to the poor thermal
conductivity of the vapor. The smaller the steam volume fraction, the greater the
critical heat flow density.
• Drying out of the heating surface (Boiling Crisis Type 2 or Dryout):
If there is a high steam volume fraction, the remaining water film is ripped
from the wall, or it simply dries out. In this case the steam forms the continuous
phase. The heat transfer coefficient does not fall as sharply, since a greater
cooling effect is provided by convection due to the high steam mass fraction.
If there is any further reduction of the heat flow density, the boiling crisis can
be seen to migrate to locations with a higher steam content. Here water drops are
deposited on the tube wall, which is why this process is also known as “Deposition
Controlled Burnout.” Like the Boiling Crisis Type 2, this is associated with the
drying out of the heating surface.
A more detailed description of the physical processes that lead to boiling crises
can be found, for example, in Stephan (1988), Collier and Thome (1994), Baehr and
Stephan (1994), and Mayinger (1982).
A great variety of empirical correlations developed to determine critical heat
flow density can be found in the relevant literature. Examples here are:- Biasi
et al. (1968), Katto (1979), Katto (1981), Katto (1982), Katto and Ohno (1984),
Katto (1980a), Katto (1980b), as well as Shah (1979b) and Shah (1980). Many of
these, however, are only valid within a narrow range of parameters—and only a
few are actually based on a conceptual model of the nature of the boiling crisis.
Due to the different types of mechanisms which can lead to a boiling crisis, it
is advantageous if different equations are used for both the Dryout zone and the
Departure of Nucleate Boiling zone. According to Drescher and Köhler (1981),
there is no need for individualized calculation rules for the Deposition Controlled
Burnout zone, since it can be calculative integrated into the zone of the Boiling
Crisis Type 2 with sufficient accuracy.
After completing an exhaustive comparison of experimental data, Drescher and
Köhler recommended for the calculation of the Boiling Crises Types 1 and 2 the
relationships of Doroshchuk et al. (1975) and Kon’kov (1965).
According to Drescher and Köhler (1981), the equation developed for practical
use by Doroshchuk from his tables of values has proven to be superior to the other
rules for calculating the DNB—despite minor losses in accuracy.

mP Flux p
ln 0:68 0:3 ln.qPcrit / C ln.b/
1000 pcrit
xPDcrit D (2.282)
mP Flux
1:2 ln C 1:5
1000
respectively

0:68 p
1:2xPD 0:3
mP Flux pcrit
qPcrit Db e1:5xPD (2.283)
1000
with the coefficient

" 2 # 0:5
3 p p 8 103
b D 10 10:3 17:5 C8
pcrit pcrit din
and qPcrit is in kW/m2 . The region of validity of the equations (2.282) and (2.283) is
given by:
29 bar p 200 bar

500 kg/(m2 s) mP Flux 5000 kg/(m2 s)
4 mm din 25 mm
The relationship for Boiling Crisis Type 2 loses its validity at low heat flow
densities. According to Kon’kov (1965), the critical steam mass fraction and the
critical heat flow density for tubes with a vertical upward flow are
xPDcrit D 10:795 qP0:125 mP 0:333

Flux .1000din/0:07 e0:017150 p (2.284)
4.9 bar to 29.4 bar
0:07 0:00255 p
xPDcrit D 19:398 qP0:125 mP 0:333
Flux .1000din/ e (2.285)
29.4 bar to 98 bar
0:07 0:00795 p
xPDcrit D 32:302 qP0:125 mP 0:333
Flux .1000din/ e (2.286)
98 bar to 196 bar
or
qPcrit D 1:8447 108 xP8

D mP 2:664
Flux .1000 din/0:56 e0:1372 p (2.287)
4.9 bar to 29.4 bar
0:56 0:0204 p
qPcrit D 2:0048 1010 xP8
D mP 2:664
Flux .1000 din/ e (2.288)
29.4 bar to 98 bar
qPcrit D 1:1853 1012 xP8
D mP 2:664
Flux .1000 din/0:56 e0:0636 p (2.289)
98 bar to 196 bar
with the heat flow density qP in kW/m2 and the pressure p in bar.
The definition range of the equations (2.284) to (2.289) is given by:
200 kg/(m2 s) mP Flux 5000 kg/(m2 s)

4 mm din 32 mm
Since the nature of the boiling crisis cannot often be clearly established, Drescher
and Köhler proposed to select the range in such a way that both values are calculated
for the critical heat flow density and the smaller of the two values is considered valid.
When using the Kon’kov relationship up to the intersection of the calculated critical
heat flow densities by means of the Doroshchuk equation, the definition range will
2500 2500
a) b)
Critical heat flow density [kW/m ]

Critical heat flow density [kW/m ]
2
2
mFlux= 500 kg/m2 s mFlux= 500 kg/m2 s
mFlux= 1000 kg/m2 s mFlux= 1000 kg/m2 s
2000
mFlux= 1500 kg/m2 s
2000 mFlux= 1500 kg/m2 s
mFlux= 2000 kg/m 2 s mFlux= 2000 kg/m 2 s
1500 1500
1000 1000
500 500
p = 150 bar p = 75 bar
Tube: Ø 57 x 5 mm Tube: Ø 57 x 5 mm
0 0
-0.2 0.0 0.2 0.4 0.6 0.8 1.0 -0.2 0.0 0.2 0.4 0.6 0.8 1.0
Critical steam mass fraction [-] Critical steam mass fraction [-]
Fig. 2.29 Critical steam quality xPDcrit
be exceeded (according to Köhler (1984)). This cannot be avoided, however, since

no calculations can otherwise be completed.
Figure 2.29a and b shows the critical heat flow density as a function of the critical
steam mass fraction at different mass flow densities and pressures. The sketch shows
that as the pressure increases, the critical heat flow density decreases. As the mass
flow density increases, the critical heat flow density decreases in the range of higher
critical mass fractions and qPcrit increases in the zone which has a lower xPDcrit .
For the parameter range
p < 5 bar
mP Flux < 300 kg/(m2 s)
10 < l=din < 100
0:2 < xPinl < 0
(according to Auracher et al. (1996)), the following relationship can be used for
determining the critical heat flow density as per Alad’yev et al. (1969):
0:8
mP Flux
qPcrit D b .1 2xPD inl / (2.290)
l=din
According to Thompson and Macbeth (1964), the coefficient b of 460 should be

selected for water.
After exceeding the position of the Boiling Crisis Type 2 zone, the heat is
transferred away from the wall, primarily by the steam. The steam is subsequently
overheated and transfers the heat to the liquid droplets, which increasingly evap-
orate. Here the steam forms the continuous phase, while the water droplets form
the disperse phase. Heat transfer in this zone is known as post-dryout. For the
determination of the heat transfer coefficient from the Boiling Crisis Type 2 zone to
the zone of pure steam flow the computational model introduced by Köhler (1984)
can be used for a vertical straight tube with an upward flow in thermodynamic non-
equilibrium. This is possible because the heat transfer coefficients calculated under
the assumption of a thermodynamic non-equilibrium show a better match with the

measured values in a wider range of parameters than those calculated under the
assumption of a thermodynamic equilibrium (Auracher et al. 1996).
Using the energy balance, Köhler determines the height of the thermal imbalance
specified by the difference in temperature #unbal between the steam and the
entrained water droplets.
s !
r 4 cpD qP
#unbal D #D #Sat D 1C 1 (2.291)
2 cpD r .AO ˛/Drop
Here, the specific heat capacity cpg is defined by
hD hSat
cpD D (2.292)
#unbal
and has to be calculated by an iteration procedure. The heat transfer coefficient

between the water droplets, the steam, and the surface of the evaporating water
droplet can be calculated with

mP Flux 1:33 mP Flux
.AO ˛/Drop D 1:473 107 for 1767 103 (2.293)
b bLap

24 m P Flux 4 mP Flux
.AO ˛/Drop D 3:078 10 for > 1767 103 (2.294)
bLap bLap
with .AO ˛/Drop in W/(m2 K) and the Laplace constant

s

bLap D (2.295)
g %f %g
According to Köhler (1984), the actual mass flow steam content xPD act is
hBal hf
xPD act D (2.296)
r C cpD #unbal
Here hBal is the specific enthalpy of the flow, determined with the aid of an energy
balance.
P O;a
qA
hBal D C hinl (2.297)
mP Flux A
If steam and water droplets are in thermodynamic equilibrium, Eq. (2.296) is

transferred into the conditional equation for determining the steam mass fraction
from the energy balance.
hBal hf
xPD Bal D (2.298)
r
For the calculation of the two-phase heat transfer coefficient, Köhler (1984)
recommends Eq. (2.189), which is used for single-phase convective flow (as per
Gnielinski) disregarding the correction factor K1 . Here the two-phase Reynolds
number Re2ph is calculated with the average two-phase flow velocity (disregarding
the slip) as expressed as follows:

mP Flux dhyd %g
Re2ph D xPD act C .1 xPD act / (2.299)
g %f
To calculate the heat transfer coefficient in Eq. (2.189), the average boundary
layer temperature must be inserted as the reference temperature for the physical
properties. This temperature corresponds to the arithmetic mean of the wall and the
steam temperature. The density %g in Eq. (2.299) refers, however, to the actual steam
temperature.
The model described above is only valid if the thermodynamic non-equilibrium is
fully developed, i.e., if the point of minimum heat transfer xPD ˛min has been reached.
xPDcrit cpD #unbal

xPD ˛min D xPDcrit C (2.300)
r
Linear interpolation applies between the location of the Boiling Crisis Type 2
and the location of the minimum heat transfer.
The upper definition limit for the model developed by Köhler is reached when
the thermodynamic steam content exceeds the following, pressure-dependent, range
limit:
xPD lim D 0:7 C 0:002 105 p (2.301)
The laws of single-phase heat transfer again apply for the mass flow steam
content xPD > xPD lim .
According to Auracher et al. (1996), we may assume that a thermodynamic
equilibrium is present in the flow, near the critical point. This means that the
determination of the heat transfer coefficient by means of the relationships for a
thermodynamic non-equilibrium can be omitted in this zone.
Figure 2.30 shows a vertical evaporator tube with an upward flow. The heat
transfer coefficient in the single and multiphase zones of the working fluid is plotted
against pressure and enthalpy. The calculation of the heat transfer coefficients was
carried out at a mass flux of mP Flux D 1000 kg/(m2 s) and a heat flow density of
din = 20 mm
mFlux = 1000 kg/m2 s
q = 200 kW/m2
106
Heat transfer coefficient [W/m 2 K]
105
104 0
20
0
15 r]
103 [b
a
1 0 00 re
1 50 0 0 ssu
10 Pre
2000
Enthalp 2 5 00
y [kJ/kg
] 3 00 0 50
Fig. 2.30 Heat transfer coefficients as a function of pressure and enthalpy for a vertical tube
(Walter 2001)
qP D 200 kW/m2 . The inner diameter of the tube measured din D 20 mm. Figure 2.30
clearly shows the strong decrease of the values for the heat transfer coefficient after
passing the place of boiling crisis zone has occurred. The value of the heat transfer
coefficient increases again between the location of minimum heat transfer and that
of pure steam convection.
Horizontal and Inclined Tubes
Heat transfer relationships are usually designed for a vertical evaporator tube with
an upward flow. It is therefore important to check their validity for a horizontal or
inclined tube in each individual case. Theoretical and experimental investigations
for single-phase convection were performed by Petukhov et al. (1974) (et alia). The
influence of tube position on the place of boiling crisis has been investigated, for
example, by Wallis (1969), Watson et al. (1974), Kefer (1989a), Kefer et al. (1989b),
and Hein et al. (1982).
According to Hein et al. (1982) and in contrast to the vertical tube, models
to calculate heat transfer for horizontal or inclined tubes cannot be specified, i.e.,
models that are not independent of the dimensions and the physical characteristics
of the evaporator tube.
As mentioned above, the tube wall temperature in vertical channels does not
change in the subcooled and saturated boiling regions. According to Bier et al.
(1981), only very small differences in temperature (or none at all) also occur over the
circumference of horizontal and inclined tubes, since the physical processes which
take place during boiling are not significantly affected by the flow. This was also
confirmed by Kefer (1989a), although the parameters chosen in this study led to
strong stratification effects in the flow. Kefer (1989a) found a good match between
the empirically determined temperature values on the inside of the tube and the
values calculated with the equation of Jens and Lottes (1951).
A boiling crisis occurs in horizontal or inclined tubes due to the phase separation
caused by gravity at lower steam mass fractions than those in vertical evaporator
tubes. The location of the boiling crisis is found mostly on the upper surface of the
tube, while the underside is still wetted. Stratification effects in the two-phase flow
of a horizontal tube can be specified by a dimensionless parameter in accordance
with a conceptual model by Wallis (1969). The so-called Froude number—defined
as the ratio of the inertial force to gravity in the flow—is formed with this evaluation
of the flow conditions. If we form this ratio using the critical steam fraction xPDcrit at
which a boiling crisis would occur in a vertical tube, we obtain the Froude number
modified by Kefer (1989a):
xPDcrit mP Flux
p
%g
Fr D q (2.302)
g din %f %g cos '
Here ' is the angle of ascent which the evaporator tube creates with the
horizontal.
According to Hein et al. (1982), the angle of inclination of the tube has no
influence on the location of the boiling crisis if the Froude number is Fr 10.
With Froude numbers of less than 3, however, the influence of the tube inclination
is strong; the boiling crisis in horizontal tubes occurs on the upper surface of the
evaporator tube at very low vapor mass fractions, while the tube’s lower surface
remains wetted until the water has almost completely evaporated. For this reason,
it is recommended that Froude numbers higher than Fr D 10 should be selected in
order to avoid stratification.
In his work, Kefer (1989a) specifies an empirically determined relationship for
calculating the difference between the critical steam mass fractions on the upper and
lower surfaces of the evaporator tube with the aid of Eq. (2.302):
16
xPDcrit D (2.303)
.2 C Fr/2
with the region of validity:
25 bar p 200 bar

500 kg/(m2 s) mP Flux 2500 kg/(m2 s)
200 kW/m2 qP 600 kW/m2
The critical steam mass fraction used in Eq. (2.302) can also be seen as an average
of the values at which the upper and lower tube surfaces dry out. The critical steam
mass fractions on the upper xPDcrit;o or lower tube surfaces xPDcrit;u can therefore be
calculated as follows:
xPDcrit
xPDcrit;o D xPDcrit (2.304)
2
and
xPDcrit
xPDcrit;u D xPDcrit C (2.305)
2
In the case of xPDcrit;u > 1, it must be replaced by xPDcrit;u D 1.
In order to calculate the heat transfer in a horizontal or inclined evaporator tube
with an upward flow when the Boiling Crisis Type 2 is exceeded, we must first use
the relationships (2.302), (2.304), and (2.305) to determine the Froude number Fr
and the critical steam mass fraction on the upper and lower surfaces of the evaporator
tube.
Calculation of the heat transfer is then carried out subject to the following
conditions:
• For Fr 10 or xPDcrit;u xPDcrit;o 0:1 the heat transfer is not dependent on the
angle of inclination of the tube, while a pure droplet flow is present for xPD >
xPDcrit;u . The calculation of these two regions is in accordance with the above
procedure for vertical evaporator tubes.
• The calculation of the heat transfer in the regions Fr < 10 and xPDcrit;o xPD
xPDcrit;u is according to Kefer (1989a) and Hein et al. (1982) not independent of the
tube wall thickness, the tube material, and the wetting ratio on the inner tube wall.
For this region, Kefer and co-authors suggest extensive calculations involving the
solution of Fourier’s two-dimensional differential equation for heat conduction.
This procedure for determining the heat transfer coefficient is entirely feasible
for a stationary calculation or for a detailed analysis of individual tubes or sets
of tubes, but it is not suitable for a dynamic simulation due to the high degree
of computational complexity. Walter (2001) proposes in his work that the heat
transfer coefficient for the boundary limits Fr D 10 and xPDcrit;u xPDcrit;o D 0:1
should be determined in accordance with the method described above for vertical
evaporator tubes—and that in the subsequent calculation the smaller of the two
values for the heat transfer coefficient in each case should be used.
2.7.2 Two-Phase Flow Gas-Solid
As already described in Sect. 2.1.1, if we wish to describe the two-phase flow of a

dispersed gas–solid flow, we basically have the Lagrangian or Eulerian descriptions
of the transport equation at our disposal. For the continuous gas phase, however, it
is more convenient to choose the Euler approach for the equations of motion. The
mathematical description of the particle phase can, however, depend on whether
detailed information about the particles, e.g., particle trajectories, is required as a
result of simulation. The different approaches for disperse gas–solids flow can be
divided into two groups:
- Euler-Euler Approach (two-fluid model)
Here the two phases are considered as being separate continua. The particle phase
is considered as “the second heavy gas phase,” and a coupling of the balance
equations of the two phases exists.
- Euler–Lagrange Approach
Here the continuous phase is described by the Euler approach and the disperse
phase by the analysis of individual particles (Lagrange).
These groups are dealt with in more detail below.
Two-Fluid Model
Based on the continuity equations for each phase of the two-phase flow gas-liquid
(Eq. (2.254)), the mass balance for the gas phase of the gas-solids flow becomes
@ @
Œ.1 "P /%g C Œ.1 "P /%g wg;j D P (2.306)
@ @xj
and the continuity equation for the disperse phase becomes:
@ @
."P %P / C ."P %P wP;j / D P (2.307)
@ @xj
wg;j and wP;j designate the time-averaged velocity components of the gas or particle
phase. P describes the volumetric mass transfer rate between the disperse and
the continuous phases based on physical and chemical reactions. The modeling of
this term is carried out using, e.g., the reaction models for combustion. If no mass
transfer takes place between the two phases (e.g., in the case of the inert material
in fluidized-bed combustion or a monodisperse/polydisperse nonreactive, two-phase
flow), then P D 0. The porosity "P for the disperse phase can be calculated from
the ratio of the volume occupied by the particles to the total volume.
VP VP
"P D D (2.308)
Vcomp VP C Vg
The following applies for the volume fractions of the particle and gas phases:
"P C .1 " / D1 (2.309)

„ƒ‚… „ ƒ‚ P…
Volume fraction Volume fraction
of the particle of the gas phase
phase
According to Lendt (1991) or Schiller (1999), the momentum balance for the gas
phase of a turbulent flow is obtained from the Reynolds equation (disregarding the
density fluctuations) and becomes:
@ @ @p
.1 "P /%g wg;i D .1 "P /%g wg;i wg;j .1 "P /
@ @xj @xi
"
@ @wg;i @wg;j
C .1 "P / C
@xj @xj @xi
#
2
.1 "P / divwEg ıij .1 "P /%g w0g;i w0g;j
3
C .1 "P /%g gi FPg;i C wP;i P (2.310)
w0g;i w0g;j describes the Reynolds stresses (see Sect. 2.2.8); FPg;i describes the
momentum coupling term between the disperse and the gas phases.
The following applies for the momentum balance of the particle phase:
@ @ @p
."P %P wP;i / D ."P %P wP;i wP;j / "P "P %P gi C FPg;i C
@ @xj @xi

@ eff @wP;i @wP;j
"P C wP;i P (2.311)
@xj P;turb @xj @xi
The term eff =P;turb is derived from turbulence modeling. The effective viscosity
is calculated from the sum of the turbulent and the laminar viscosities: eff D
lam C turb . The derivation of the momentum balance for the disperse phase
from Newton’s equation of motion for a particle can be found in Durst et al.
(1984) or Schiller (1999) (et alia). The equations (2.307) and (2.311) represent the
continuity and momentum balances for a particle size class. A further set of mass
and momentum balances must be solved for each additional particle size class.
If we disregard the contributions of kinetic and potential energies in the flowing
gas, we can use the relationship
p
hDuC
%
and the first law of thermodynamics (which is applied to a control volume) to write
the balance equation for the spec. enthalpy of the gas flow:
@ @ @qmole @pwj @wj @p

.%h/ D .%wj h/ C C ij C C S (2.312)
@ @xj @xj @xj @xj @
The first term on the right-hand side of the energy balance describes the
convective transport of energy; the second term is the molecular heat exchange
via the volume boundary. According to Bird et al. (1960), in a multicomponent
system (e.g., like the exhaust gas of a combustion process), the net flux density
from the molecular heat exchange consists on the energy transport processes by
heat conduction (e.g., described by Fourier’s heat conduction law), the diffusive
mass transport and the diffusion thermals.3 The third and fourth terms represent the
transformation of the work done into energy by pressure and friction on the control
volume surface; the fifth term represents the reversible work done by contraction
and expansion. The last term in Eq. (2.312) refers to the replacement term for the
heat sources and sinks. This term includes, for example, the transport of energy due
to the radiation exchange with the environment, or the conversion of chemically
bound energy into thermal energy.
In the simulation of combustion chambers (according to Müller (1992)), the
fractions involved in the transport of energy by diffusive mass transport and thermal
diffusion are negligible compared to the heat conduction. The conversion of the
reversible and irreversible mechanical work in energy (third and fourth terms) is
only of significance in highly viscous fluids with great changes in velocity or
in flows with high Mach numbers—according to Müller (1992), Brauer (1971),
or Schiller (1999), this conversion can also be disregarded for the simulation of
combustion processes in a steam generator.
If we replace the instantaneous values for velocity and spec. enthalpy by the
average and fluctuation values, and substitute the molecular energy transport (based
on heat conduction) by the relationship for Fourier’s heat conduction, the energy
balance equation (2.312)—after incorporating the above simplifications—becomes
!
@ @ @ @h
.%h/ D .%wj h/ C %w0j h0 C S (2.313)
@ @xj @xj cp @xj
where
ˇ
@h ˇˇ
cp D
@T ˇpDconst:
3
Also referred to as Dufour’s energy flux density. It is based on the exchange of energy between the
molecules of the individual components when compensating for differences in concentration—it
also occurs in isothermal flows.
As in the case of momentum balance, the term %w0j h0 is also derived from
turbulence modeling. It describes the much more powerful enthalpy transport
relative to the molecular exchange process in a turbulent flow.
Taking porosity "P into account, we can now write the energy balances for the gas
and disperse phases of the two-fluid model in similar way to the simplified balance
equation of the gas flow Eq. (2.313):
Gas Phase
@ @
.1 "P /%g hg / D .1 "P /%g wg;j hg / (2.314)
@ @xj
" #
@ g turb hg
C .1 "P / C C S;g
@xj cp;g g;turb @xj
Particle Phase
!
@ @ @ turb hP
"P %P hP D "P %P wP;j hP C "P C S;P (2.315)
@ @xj @xj P;turb @xj
The source terms for the gas phase S;g and the disperse phase S;P consist
of, e.g., the energy source on the basis of chemical reactions in the gas phase, of
the phase change between, e.g., coal particles and the gas (pyrolysis of volatiles,
evaporation of the residual moisture, etc.), and of the convective and radiative heat
exchange between the two phases and the combustion chamber wall. Relationships
for the source terms (e.g., convective heat exchange, exchange of energy by means
of a phase change, or a radiant heat exchange) can be found in, e.g., Görner (1991),
Epple (1993), Fischer (1999), or Schiller (1999).
If there are several size classes of particles given, the energy balance of the
disperse phase in Eq. (2.315) must be solved for each of the size classes.
Lagrangian Approach to the Disperse Phase
In contrast to the Euler approach, in which the calculation of the motion of the
continuous fluid is carried out using the Navier–Stokes equation of motion, the
Newtonian motion approach is used in the Lagrangian description of particle
motion. The change in the particle momentum is therefore equal to the sum of the
external forces acting on the particle:
d wEP X
mP D FEi (2.316)
d i
According to Görner (1991), the following forces are mainly taken into
account:
– Drag force:
This is caused by the average particle and gas velocity and is the force
experienced by a particle as it moves with a speed relative to a carrier medium.
If the particle is slower than the carrier medium, the particle is accelerated. If the
particle moves more rapidly than the surrounding fluid, a delay of the particle
occurs. In general, resistance can be specified as follows:
1 ˇ ˇ
FEP;drag D dP2 %g cdrag ˇwEP wEg ˇ wEP wEg (2.317)
8
If a laminar, creeping flow exists around the particles (very small particle
Reynolds numbers), then the inertia forces (vs. the frictional forces) can be
disregarded and the following analytical solution for the drag coefficient cdrag
of a sphere can be expressed (Stokes 1851):
24
cdrag D (2.318)
ReP
The Reynolds number for the particle ReP is calculated as follows:

ˇ ˇ
%g dP ˇwEg wEP ˇ
ReP D (2.319)
g
A good approximation of the drag coefficient cdrag can be described by Stoke’s

Law (2.318) within the ReP < 1 range. In the transition area to the Newton region
0:5 < ReP < 1000, the influence of the inertial forces decreases, leading to
periodic separations of the flow of the sphere’s wake. The relationship by Schiller
and Naumann (1933) in Sommerfeld (2006)
24
cdrag D 1 C 0:15 Re0:687
P (2.320)
ReP
provides in this transition zone good results up to the Reynolds numbers ReP <
1000. In the Newton range of 1000 < ReP < ReP;crit , the drag coefficient virtually
remains constant at the value cdrag 0:44. On reaching the critical Reynolds
number of ReP;crit 2:5 105 the resistance factor decreases sharply—this is
caused by turbulent-laminar conversion. In the supercritical (turbulent) range
(ReP;crit > 4:0 105 ), cdrag again increases due to the enlargement of the wake
zone. Clift et al. (1978) modified the relationship of Schiller and Naumann (1933)
for the use with higher Reynolds numbers up to ReP 3:0 105 .
24 0:42
cdrag D 1 C 0:15Re0:687 C (2.321)
ReP P
1 C 4:25 104 Re1:16
P
The drag coefficient of particles is influenced by a number of additional effects,

such as surface roughness and particle shape. Chhabra et al. (1999) evaluated a
large number of methods for determining the drag coefficient of non-spherical
particles. A comprehensive account of these effects is given by Crowe et al.
(1998). Haider and Levenspiel (1989) and Thompson and Clark (1991) specify a
number of correlations for non-spherical particles.
– Virtual mass force:
Where acceleration or deceleration of a particle relative to the gas phase exists,
the fluid in the immediate vicinity of that particle is also accelerated or delayed
and a “virtual mass force” is created. It is proportional to the relative acceleration
or deceleration and independent of the viscous forces (Smoot and Pratt 1979).

%g @wEg @wEP
FEP;virt D mP cvirt (2.322)
%P @ @
In Odar and Hamilton (1964), Odar and Hamilton specify a relationship for
calculating the coefficient cvirt as a function of the particle Reynolds number
ReP and the so-called acceleration number avirt . avirt may be equated to the value
of 0.5, if the particle approximates a sphere in shape.
– Buoyancy:
%g dP3
FEP;bouy D mg gE D gE (2.323)
6
– Gravitational force:
%P dP3
FEP;grav D mP gE D gE (2.324)
6
A mass equivalent value must be inserted for the particle diameter of irregularly
shaped particles.
– Turbulent interaction force with the gas:
According to Görner (1991), this is mainly contained in the resistance force as a
result of the relative velocity between the gas and the particle phase. However, it
is factored out there because of its stochastic nature and has to be described using
separate model laws (Görner 1991).
– Basset force:
This is caused by the transient acceleration of the lagging boundary layer
development on the particle surface. During an acceleration or deceleration
procedure, the shape and volume of the boundary layer is subjected to permanent
change. The Basset force thus depends on the temporal development of relative
motion (Smoot and Pratt 1979). It is therefore also referred to as “History Force”.
The Basset force can be disregarded in the case of large density differences
between the gas and particle phases. An upper limit of dP 0:05 m is specified
by Thomas (1992), up to which the Basset force has significant influence on
particles with a density of 1000 kg/m3 . According to Görner (1991), this term
will disappear even if stochastic (turbulent) particle movements are addressed—
movements which are homogeneous if they are time-averaged.
R @wEg @wEP

p d 0
aBas dP2 %g g 0
@ @
FEP;Bas D p (2.325)
4 0
The coefficient aBas is in the order of magnitude of 6.

– Saffman force (Saffman 1965, 1968):
This force is caused by large velocity gradients in relation to the particle diameter.
Here the particle is pushed in the direction of greater velocity.
h i
wE E
w Eg
˝
p g P
FEP;Saf D 0:1615 dP2 %g g aSaf q (2.326)
j˝E gj
The coefficient aSaf can be calculated as follows, according to Mei (1992):

p 0:1 Re p
aSaf D .1 0:3314 b/e P
C 0:3314 b for ReP 40 (2.327)
and
p
aSaf D 0:0524 b ReP for ReP > 40 (2.328)
with
ˇ ˇ
ˇ dwx ˇ dP
ˇ
bDˇ ˇ and n D y; z: (2.329)
ˇ
dn 2jwEg wEP j
– Magnus force:
This is caused by the self-rotation of the particle-induced force. The Magnus
force not only depends on the relative velocity between the gas and particle
phases, but also on the rotational speed of the particle (Smoot and Pratt 1979).
A non-uniform pressure distribution is created on the particle surface by relative
velocity. The force caused by this is known as the Magnus force.

1 2 E rel wEg wEP ˇ
˝ ˇ
E
F P;Mag D dP aMag %g ˇ wEg wEP ˇ (2.330)
8 E rel j
j˝
with the relative angular velocity ˝E rel D ˝E g ˝E P . According to Lun and Liu
(1997) (et alia), the Magnus coefficient aMag is calculated by means of
d P j˝E j
aMag D ˇ relˇ for ReP 1 and (2.331)
ˇwEg ˇ
d P j˝E j
aMag D ˇ relˇ 0:178 C 0:822 Re0:522 for 1 ReP (2.332)
ˇwEg ˇ P
In the case of small particle diameters, the Magnus force is only of minor
influence and can be disregarded, as per Cherukat et al. (1999).
– Force due to a pressure gradient:
If pressure gradients are present in a flow, the pressure forces can no longer be
regarded as being isotropic. The pressure forces acting on the particle no longer
compensate against each other—so we must calculate with a pressure force that
is changeable over the particle surface. The total force is the result of integration
via the pressure acting on the entire surface.
mP
FEP D 5 p (2.333)
%P
This force can be disregarded if the pressure gradient is relatively small in

geometrical dimensions of the particle diameter.
– Interaction forces through collisions with other particles:
According to Schiller (1999), particles colliding with one another or with the
combustion chamber wall of a steam generator have a significant influence on the
distribution of particles in the flow field. Due to excessive computational time,
however, we must use statistical approaches for collisions—trajectory tracking
control of all the particles (plus the monitoring of whether or not collisions have
occurred) cannot be currently computed. According to Görner (1991), we can
also assume that the collisions occur isotropically—so on average no change
in the particle flow occurs. A model for calculating particle-wall collision is
presented, e.g., in Sommerfeld and Huber (1999) or Zhang and Zhou (2005),
while one for particle-particle collision calculation can be found in Wang and
Mason (1992) or Wassen and Frank (2001).
Electric and magnetic forces were disregarded in this enumeration. Further
reading on the individual forces described here can be found, for example, in Soo
(1990), Görner (1991), and Dodemand et al. (1995).
Dodemand et al. (1995) studied the influence of the pressure gradient, virtual
mass force, and Basset force on the velocity ratio of the fluid and the disperse
phase. The momentum balance for small oscillatory perturbations around a stability
point was linearized. Dodemand et al. (1995) showed that the influence should not
be disregarded when the ratio of the particle’s mass flow density to the mass flow
density of the gas phase is small. To calculate oil and pulverized coal combustion,
however, only buoyancy force, drag force, and gravitational force have a significant
effect on the trajectory of the particle. The equation of motion of a particle in
the Lagrangian description therefore results in the following, disregarding all other
terms:
" #
dwP;i 3 g cdrag ReP %g
mP D mP .wg;i wP;i / C gi 1 (2.334)
d 4 %P dP2 %P
wg;i and wP;i denote the instantaneous, non-time-averaged velocity components of

the gas or particle phase.
Introduction of the particle relaxation time
4%P dP2
P;relax D (2.335)
3g cdrag ReP
simplifies Eq. (2.334) to:

" #
dwP;i wg;i wP;i %g
D C gi 1 (2.336)
d P;relax %P
Particle relaxation time is the time a particle requires to reach 63.2 % of its
steady-state speed and provides a measure of the particle’s ability to adapt to a
change in the fluid’s velocity.
Equation (2.336) represents an initial-value problem, one which can be solved
through various approaches such as the one-step approach (e.g., the polygo-
nal traverse draft procedure of Euler–Cauchy or the Runge–Kutta method), the
multi-step approach (e.g., the explicit Adam–Bashforth procedure or the predictor-
corrector procedure of Adams–Moulton), extrapolation procedures (e.g., according
to Bulirsch–Stoer–Gragg), or semi-analytical methods. Multi-step procedures first
require the solution of the differential equation of several previously calculated
steps, which themselves must be determined by means of a one-step procedure.
These multi-step procedures can therefore only be used to a limited extent to
solve the equation of motion for the particle. Extrapolation procedures require high
computing time, so they are generally not used for the calculation of two-phase
flows. For further reading on the one-step and multi-step procedures, please refer
to, e.g., Stiefel (1970), Ames (1977), Press et al. (1992), and Dahmen and Reusken
(2006). A semi-analytical approach to the form

wP;i . C / D wg;i Œwg;i wP;i ./ exp C
P;relax

(2.337)
%g
gi P;relax 1 1 exp
%P P;relax
for solving Eq. (2.336) can be found in Fischer (1999) or Ro (1992).

The position of the particle in space can be calculated from the particle velocity
dxP;i
wP;i D (2.338)
d
using a simple difference method
xP;i . C / D xP;i ./ C 0:5 ŒwP;i ./ C wP;i . C / (2.339)
If the flow in question is subject to reactions (physical or chemical reactions), a

mass balance for each species of the particle in question must be solved along its
trajectory. If the flow in question is also non-isothermal, the energy balance for the
particle must also be implemented into the model and solved.
Coupling of the Disperse Phase with the Gas Phase
The coupling of the continuous and disperse phases takes place in the source
and sink terms, which have to be implemented into the transport equations of
both phases. The changes in the balance variable of a particle P between the
reference points are known from the calculation of particle trajectories. From this,
we can determine the fraction of the change Prel which has an influence on the
transport properties of the continuous phase. Here the change in the balance variable
of a particle P within a control volume CV of the continuous phase must be
determined.
Figure 2.31 shows the trajectory of a particle with four reference points in a
2-dimensional computational grid for the continuous gas phase. CVi1 to CViC1
designate the control volumes of the gas phase, while the numbers 1 to 4 designate
the reference points of the disperse phase. As is apparent from the illustration, the
reference points of the particle trajectories lie within the control volumes of CVi1
to CViC1 . For the control volume i, the proportion of the change in the balance
variable of the particle should be determined on the source term. Here it is necessary
to determine the intersection points of the particle trajectory with the edges of the
control volume. The change in the balance variable Prel is split linearly according
to the distance covered in the individual volumes. The proportion of the individual
l1-2
l1-2
l1-1’ l1’-2 l3 l3
-4
-3
’
2 l3
’-4
1 1’ 3
3’
CVi-1 CVi CVi+1
4
Fig. 2.31 Determination of particle balance variable fractions Prel in a control volume
particle size in the size class k at the source term of the control volume i is
l10 2 l23 l330

SP;kj D P;12
rel
C P;23
rel
C P;34
rel
(2.340)
l12 l23 l34
If we describe m and n as two consecutive reference points and load the trajectory
with a particle stream NP P;j , we can write Eq. (2.340) as follows:
X lCV
SP;kj D NP P;j mn
P;mn
rel
(2.341)
lmn
lCV
mn denotes the distance between the reference points m and n, which lies within the
control volume i. The summation of all the source terms in a control volume created
by individual particle trajectories provides the entire balance variable exchanged
with the continuous phase.
" #
X X lCV
SP D NP P;j mn
P;mn
rel
(2.342)
j in CV
lmn
Comparison of the Two Approaches for Describing the Gas–Solids Flow
With regard to program development, the two-fluid model has a big advantage
over the Euler–Lagrange approach, since the general transport equation is valid
for both phases and—after slight modification—individual subprograms can be
used for the second phase. The two-fluid model has an advantage over the Euler–
Lagrange approach in all cases where a high particle load is present and where
high porosity of the flow plays a dominant role. Less computation time is also
required for convergence by using the two-fluid model, because fewer transport
equations have to be solved for the additional particle collective. If, however, several
particle size classes have to be calculated, the advantage of faster computation is
again weakened, because an individual balance equation must be solved for each
class. According to Durst et al. (1984), the two-fluid model is very sensitive to
the discretization of the computational grid, which should consequently be very
finely divided. The numerical diffusion in the two-fluid model leads to divergences
in the results for the Euler–Lagrange approach—but this causes no problems in the
calculation of the particle trajectories. A higher-order discretization for the particle
phase can help here and according to Crowe et al. (1998), this can also be achieved
by a finer grid.
One major advantage of the Euler-Lagrange approach lies in the calculation of
the particle trajectory and the location occupied by the particles—so more complex
combustion models can be implemented into the program and statements about
pollution processes on the walls of the boiler can be made (Müller and Heitmüller
1997). Large particle size distribution can also be examined, since each particle
trajectory can be calculated with another particle size. The disadvantage here is
that only a limited number of representative particles can be examined because
of the excessive computation time involved. The trajectories obtained in this way
are loaded together with a particle stream NP P;j which consists of nP;j particles
that all have the same starting point, diameter, and initial condition. We must use
these particles as a basis for concluding the behavior of all the particles. This is
why models to obtain a more exact description of particle dispersion have been
proposed in the past—and these models took into account a radial distribution of
the particles along the trajectory. To this end, Schulz (1994) recommends modeling
the distribution of solids along the trajectory by means of a Gaussian plume model,
which is used for the calculation of gas spreads. Another approach is based on the
Langevin equations (Sommerfeld et al. 1993b). Sommerfeld (1993a) provides an
overview of the various approaches.
2.7.3 Condensation of Pure Vapors
Condensation occurs when steam (vapor) comes into contact with a surface the tem-
perature of which is below the saturated-steam temperature of the vapor. Figure 2.32
shows the two basic forms of condensation—film and droplet condensation—on a
flat wall or on the outer surface of a tube.
Dropwise condensation is characterized by drops forming on the surface of
a wall; these drops, however, do not form a continuous film and the surface of
the wall is not completely wetted. The “life cycle” of a drop begins with the
formation of microscopically small droplets on the wall surface. Depending on the
vapor condensation on the wall, these droplets grow very rapidly and coalesce with
adjacent droplets. The growth rate is mainly determined by the thermal resistance
in the drops and partly by the thermal resistance at the phase boundary with the
vapor (Baehr and Stephan 1994). The growth rate is therefore only dependent on
Surface
Vapor Vapor
Fluid film
Liquid
drops
Horizontal pipes Vertical wall

Film condensation Dropwise condensation
Fig. 2.32 Forms of condensation on a wall or on the horizontal surface of a tube
the individual drop radius and the temperature difference between the two fluids.
This was confirmed in experiments carried out by Krischer and Grigull (1971).
Drop formation is not locally stationary, since the droplet which forms continuously
changes its position on the surface. After reaching a critical droplet size, the
adhesive forces are overcome by gravity or shear forces due to surface tension—
and the droplet flows away. A more or less dry surface remains, upon which a
new droplet can form, thus beginning a new cycle. In droplet condensation, the
vapor is in direct contact with the cold surface so the heat transfer coefficient is
significantly higher than in film condensation.4 Heat transfer coefficients that are
larger by a factor of four to eight have thus been measured in the condensation of
water vapor. Realizing droplet condensation, however, is technically very difficult.
Materials have been developed which favor droplet condensation—but, according
to Whalley (1996), they become less effective as the life of the component shortens.
This is why condensers are designed using the lower heat transfer coefficient for
film condensation. A detailed summary of droplet condensation can be found, for
example, in Baehr and Stephan (1994) or Collier and Thome (1994).
In film condensation, the condensate forms a continuous film on the cold
surface. The latent heat (heat of evaporation) of the vapor is transported to the cold
surface of the wall from the boundary layer between the gas and liquid phases of
the fluid (the place of origin of the condensate) by means of thermal conduction
in the film. Unlike droplet condensation, Nusselt (1916) developed a theory as
early as 1916 to calculate heat transfer in laminar film condensation—a theory
which was confirmed by experiments. In the relevant literature, this theory is known
as Nusselt’s falling film theory. It is described below, using the example of film
condensation on a vertical wall.
4
One exception is the condensation of metal vapors; due to the high thermal conductivity of the
liquid metals, the heat transfer processes for film and drops of condensation differ only slightly
(Tanaka 1981).
Liquid film pdy

Vapour
Cooled
Ft
wall
z y dz f gdzdy
( y (
dy dz
dz
dy
w(y)
(
p
p
z (
dz dy
Wa Sat
Fig. 2.33 Laminar condensate film on the vertical wall
Nusselt created the following simplifications for the derivation of heat transfer
coefficients:
• The flow of the condensate film is laminar,
• the physical properties remain constant,
• subcooling of the condensate is disregarded,
• there is no momentum transfer through the film,
• the steam is stationary and exerts no resistance to the downward flow of the film
( @w
@y D 0), and
• heat transfer through the liquid film is purely by conduction.
As Fig. 2.33 shows, saturated steam at a temperature of #Sat is condensed on a
vertical wall with the temperature #Wa . A continuous film of condensate is formed.
It flows downwards under the influence of gravity. The thickness of the condensate
film •Ft constantly increases. A balance of forces in the direction of the z-coordinate
with the differential volume element shown in Fig. 2.33 gives us:
@ @p
C %f g D 0 (2.343)
@y @z
The following applies to the steam space:
@p
%g g D 0 (2.344)
@z
Substituting the expression .@p=@z/ in Eq. (2.343) with Eq. (2.344) gives us
@
D .%f %g / g (2.345)
@y
An integration of Eq. (2.345) from y to •Ft results in the following relationship

for shear stress distribution in the film:
D .%f %g / g .•Ft y/ (2.346)
As per Eq. (2.346) the shear stress at point y D •Ft is identically zero, which
corresponds to the above assumptions regarding steady-state steam. In the case of
the laminar flow of a Newtonian fluid, the shear stress can be substituted by
@w
D f (2.347)
@y
Inserting Eq. (2.347) into Eq. (2.346) and subsequent integration with the condi-
tion w D 0 at y D 0 gives us the velocity profile at any position y in the condensate
film:

.%f %g / g y2
wD •Ft y (2.348)
f 2
The local condensate mass flow density per unit of depth mP is specified by
Z•Ft
%f .%f %g / g •3Ft
mP D %f w dy D (2.349)
3 f
0
The increase of the condensate mass flow density with the film thickness
results in:
dmP %f .%f %g / g •2Ft

D (2.350)
d •Ft f
In the case of convective heat transfer that can be disregarded, a heat flow dQP D
rdmP must be dissipated by heat conduction to enable condensate mass flow dmP to
form; here r represents the heat of vaporization. Provided that a linear temperature
profile (corresponding to that in Fig. 2.33) exists in the condensate film between the
temperature of the saturated steam #Sat and the cooled wall temperature #Wa , the
heat flow to be dissipated on an element of length dz per unit of depth becomes
#Sat #Wa
dQP D f dz (2.351)
•Ft
With dQP D rdmP and Eq. (2.350), Eq. (2.351) can be converted to
#Sat #Wa %f .%f %g / g •2Ft

f dz D r d•Ft (2.352)
•Ft f
The thickness of the condensate film at a point z—taking •Ft .z D 0/ D 0 into

consideration—can be calculated through separation of the variables in Eq. (2.352)
and subsequent integration becomes

4 f f .#Sat #Wa / 0:25
•Ft D z (2.353)
%f .%f %g / g r
As can be seen in Eq. (2.353), the condensate film thickness increases with the
fourth root of the run-length. The local heat transfer coefficient ˛ at a point z—due
to the conditional linear temperature profile—can be specified as
f
˛D (2.354)
•Ft
Elimination of the local film thickness by a combination of the equations (2.354)

and (2.353) leads to the following relationship:
" # 14
%f .%f %g / g 3f r 1
˛D (2.355)
4 f .#Sat #Wa / z
for the local heat transfer coefficient. The average heat transfer coefficient ˛ for a
wall with a height of H can be determined by integrating Eq. (2.355).
ZH " # 14
1 %f .%f %g / g 3f r 1
˛D ˛dz D 0:943 (2.356)
H f .#Sat #Wa / H
0
If we look at Eq. (2.356) in detail, we can see that the heat transfer coefficient
increases with decreasing temperature difference between the wall surface and the
saturation temperature of the steam .#Sat #Wa /, as well as a low wall height H.
The above relationship can also be used to calculate the condensate film on the
outer or inner wall of tubes, when the tube diameter is much greater than the film
thickness •Ft and the effects are minimal due to the steam shear stress.
Bromley (1952) extended the Nusselt theory by including the subcooling of the
condensate in the heat balance. To do this, the heat of vaporization r in Eq. (2.356)
must be replaced by the modified heat of vaporization
3
rmod D r C cpf .#Sat #Wa / (2.357)
8
The assumption of a linear temperature profile in the condensate film is retained.
The formation of the condensate is a continuous process, however, so no linear
temperature profile can form. To account for this, Rohsenow et al. (1956) state that
the factor 3/8 in Eq. (2.357) should be replaced by the value 0.68.
If the Reynolds number formed with the film thickness •Ft and the average
velocity w D m=%P f •Ft attains around 400, conversion of laminar to turbulent flow
mode takes place. Grigull (1942) was the first to approximately determine the heat
transfer in turbulent film condensation—he applied the Prandtl-Karman analogy for
tube flow to the turbulent film condensation. The laminar-turbulent conversion of
the condensation does not take place suddenly—it forms a transition zone within
the range of approx. 4 < Re < 400. In this transition zone, an undulated (wave-
forming) condensate film is formed and this leads to an increase in the heat transfer
coefficient. The transition zone starts at very low Reynolds numbers, when the
Prandtl number is sufficiently large.
Laminar film condensation on the outside of a horizontal tube was first
studied by Nusselt (1916), using Nusselt’s falling film theory. In deriving the
relationship for the average heat transfer coefficient ˛, steam shear stress was
disregarded as is done in Eq. (2.356) for the film condensation of the vertical wall.
We then obtain the following relationship:
" #0:25
%f .%f %g / g 3f r
˛ D 0:728 (2.358)
da f .#Sat #Wa /
Equation (2.358) corresponds exactly to Eq. (2.356), differing only in the con-
stant factor of 0.728. The factor in Eq. (2.358) is smaller, since the condensate film
on a tube tends to evince a greater thickness. A semi-empirical and experimentally
verified relationship for the average heat transfer coefficient of a single tube that
takes into account the shear stress is specified in Fujii (1982).
" p #
p lchar 5b 1
Nu D Re2ph 0:99 0:26 p b0:25 (2.359)
da 5bC1
with
13
2 Pr w21 w1 %f da
lchar D ; bD ; Fr D and Re2ph D (2.360)
g FrPh g da f
lchar describes the characteristic length and w1 denotes the inflow velocity of the
steam. The two-phase Reynolds number Re2ph is formed with the inflow velocity of
the steam and the physical characteristics of the condensate.
The typical heat transfer coefficients of a horizontal tube are greater than that of a
flat plate. This is why condenser tubes are usually arranged horizontally rather than
vertically.
Droplet mode Column mode Sheet mode
Fig. 2.34 Flow modes of the condensate on horizontal rows of tubes
However, condensers consist of many tubes arranged in parallel. So the solution

we obtain for the single tube has to be transferred to the tube bundle. The tube
bundle differs from the single tube in the following points amongst others:
• The individual cooling tubes mutually influence one other, resulting in a distur-
bance of the steam flow.
• The flow of the condensate is always subject to steam shear stress, since the steam
is sucked into the tube bundle.
• The effects of the local steam velocity and the flooding5 of the free space
available for the steam by the condensate (see Fig. 2.34). This prevents steam
purging and leads to subcooling of the condensate.
Figure 2.34 shows a diagram of possible condensate flow modes which are
dependent on the condensate mass flow density. With increasing mass flow density
the flow mode changes from droplet mode to column mode and sheet mode. The
flow regimes are briefly explained below:
• Droplet mode: The liquid flows from the upper to the underlying tube in the form
of individual drops. The droplet size depends on the properties of the condensate
such as density, surface tension, and viscosity.
• Column mode: At higher condensate flow rates, the droplets join together to
form individual columns between the overlying tubes. The fluid impacts on the
column of the condensate on the underlying tube and spreads out along the tube
as it flows downwards along the tube circumference. New condensate columns
form on the underside of the tube. These condensate columns, forming from one
tube to the next can be created on both in-line and staggered tubes.
• Sheet mode: If the condensate flow rates are very high, the columns can merge
and individual short liquid walls (sheets) can be formed between one tubes and
the next. This flow mode can only survive if enough liquid is available and the
tube spacing is small enough to prevent the tearing of the liquid wall. In staggered
5
Flooding is the name given to the procedure that occurs during condensation: the condensate flows
from the upper tube to the underlying tube, where it increases the average film thickness.
tube arrangements (in the case of an unstable condensate wall), the walls can
break up and form a new liquid wall with the closest tube wall which is not in-
line. In this case the condensate film no longer reaches the in-line tube.
Equation (2.358) specified by Nusselt for the average heat transfer coefficient ˛
on a single horizontal tube can be extended to cover a relationship for a tube row
consisting of in-line tubes. We must, however, keep in mind that the assumptions
made above still retain their validity (e.g., laminar flow, the disregarding of steam
shear stress, etc.). It is also assumed that the condensate always flows down to the
lower tube in sheet mode and that the temperature difference .#Sat #Wa / remains
constant for all tubes. For an arrangement with nR tubes, Eq. (2.358) thus becomes:
" #0:25
%f .%f %g / g 3f r
˛ n D 0:728 (2.361)
nR da f .#Sat #Wa /
The average heat transfer coefficient ˛ decreases because of the steady increase
of the film thickness on the lower-lying tubes.
If we now form the relationship of the average heat transfer coefficient for an
arrangement with nR tubes (Eq. (2.361)) to the average heat transfer coefficient for
one tube (Eq. (2.358)), the result is
˛n 1
D nR 4 (2.362)
˛
According to Nusselt, the correction for the jth tube of a tube bundle with nR
tubes results in:
˛j 3 3
D j 4 .j 1/ 4 (2.363)
˛
Based on his experimental results, Kern (1958) suggested changing the exponent
in Eq. (2.362) from 1/4 to 1/6, since the design of the condensers as per Eq. (2.362)
leads to values which are too low for the average heat transfer coefficient of
the bundle and are thus too conservative. For the thermal design of condensers,
the corrected relationship of Eq. (2.362) represents one of today’s most usable
relationships.
The above relationships for calculating the average heat transfer coefficient for a
tube bundle are not suitable for the design of condensers in which too-large groups
of tubes with staggered tube arrangements exist for which the actual condensate
run-off results differ greatly from Nusselt’s original concept, or in which significant
steam shear stress occurs. More detailed explanations on the determination of the
heat transfer coefficient in these cases can be found, for example, in Collier and
Thome (1994) or Marto (1998).
High steam inlet velocity
Single-phase Stratified Bubbly Single-phase

steam flow Annular flow flow Slug flow Plug flow flow fluid flow
Low steam inlet velocity
Single-phase
steam flow Annular flow Wavy flow Stratified flow
Fig. 2.35 Flow pattern during condensation in a horizontal tube
If film condensation of pure steam occurs in the interior of a tube, differing

flow regimes may occur (as shown, e.g., in Fig. 2.35 for the horizontal tube),
depending on the orientation and length of the tube, the cooling along the tube axis
and the physical properties of the fluid to be condensed. This has the result that the
heat transfer (as well as the two-phase pressure drop along the tube axis) varies with
the flow pattern and thus with the gas–liquid distribution.
Superheated steam enters the horizontal condenser tube—whereby the steam
velocity is probably high enough for a turbulent flow. If the tube wall has a higher
temperature than the local saturated-steam temperature of the fluid, the relationships
for calculating single-phase convective heat transfer can be used, as shown in
Sect. 2.4.1. If the temperature of the tube wall, however, lies below the local
saturated-steam temperature of the fluid, the steam begins to condense and a liquid
film is subsequently formed along the inner tube circumference (annular flow). The
steam in the core of the flow is still superheated. With increasing condensation
of the steam, steam velocity decreases and the film thickness of the condensate
increases. A stratified (laminar) flow may form depending on the orientation of the
tube and the size of the steam shear stress compared to gravity. Due to gravity, the
film thickness is greater at the bottom of the tube than at the top periphery of the
tube. As the condensation increases, slug, plug, and bubble flows can form. If the
tube is sufficiently cooled, a single-phase liquid (which may be subcooled) flows
out of the end of the tube.
If the steam’s inlet velocity is slow when it enters the condenser tube, an annular
flow does initially form, but it is quickly transformed into a wave-shaped flow with
its characteristic large amplitudes or into a stratified flow. If the liquid resulting from
condensation does not fill the entire cross-section of the tube, steam can reach the
end of the tube and flow out of it, without condensing.
Numerous flow pattern maps have been developed, e.g., by Tandon et al. (1982),
Breber et al. (1980), Rahman et al. (1985), or El Hajal et al. (2003) for the evaluation
of existing flow pattern.
The calculation of the heat transfer coefficient for condensation in a horizontal

tube must be done dependent on the existing flow pattern. Stratified flow is
associated with a low steam velocity and is dominated by gravity (low shear forces
at the interface between the steam and the liquid). In this case, the condensate forms
a thin laminar film on the upper wall surface. The film flows downwards along the
tube circumference (due to gravity) to where the condensate collects. Chato (1962)
was the first who study this problem. Equation (2.358)—derived from Nusselt for
laminar film condensation on the outside of a horizontal tube—can also be applied
to the upper surface of the tube, because the heat transfer in the condensate on the
tube bottom can be disregarded (Marto 1998). The average heat transfer coefficient
over the circumference therefore results in a modified Nusselt relationship
" #0:25
%f .%f %g /g 3f r
˛Db (2.364)
da f .#Sat #Wa /
The coefficient b is dependent on the portion of the tube circumference over

which the condensate film is spread. Jaster and Kosky (1976) were able to show that
the coefficient b relates to the gas volume fraction ˛fg .
3
b D 0:728 ˛fg4 (2.365)
with the gas volume fraction, according to Zivi (1964),
1
˛fg D 23 (2.366)
1 xD %g
1C
xD %f
If higher steam velocities are present, the flow deviates from the idealized
stratified flow presented above and a wavy flow occurs. The result of this is that
the heat transfer of the condensate at the bottom of the tube can no longer be
disregarded. At the interface between the steam and the liquid, the axial shear
force also influences the movement and the heat transfer of the thin condensate
film at the upper surface of the tube. Dobson (1994) developed an additive method,
which combines the film condensation at the tube’s upper surface and the side walls
(by a modified Nusselt relationship) with the forced convective condensation on
the bottom of the tube. More detailed information on this topic can be found, for
example, by Dobson (1994), Dobson and Chato (1998), or Marto (1998).
If the dimensionless steam velocity is
xD mP Flux
p > 1:5 (2.367)
g %g .%f %g /da
the influence of gravity can then be disregarded and the condensate spreads over
the periphery of the tube in the form of a thin ring film, while the superheated
steam flows in the core of the tube (annular flow). No stratification of the flow
occurs. For this flow regime, a great number of correlations can be found, e.g., in
Akers et al. (1959), Boyko and Kruzhilin (1967), Cavallini and Zecchin (1974),
Fujii (1995), Soliman et al. (1968), Ananiev et al. (1961), or Traviss et al. (1972).
What these relationships have in common is that they use a modified form of the
Dittus–Boelter–Nusselt correlation for the heat transfer of a turbulent single-phase
flow with forced convection. The local Nusselt correlation of these relationships can
be generally represented as follows:
˛.x/ din 1
Nu.x/ D D C Reneq Prf3 (2.368)
f
The equivalent Reynolds number for the two-phase flow
mP Flux;eq din
Reeq D (2.369)
f
is determined by the equivalent mass flow density, which results from multiplying
the total mass flow density with a two-phase multiplier.

r
%f
mP Flux;eq D mP Flux;compl .1 xD / C xD (2.370)
%g
The total mass flow density mP Flux;compl is calculated from the mass flow densities
of the fluid and of the steam. According to Akers et al. (1959), the empirical
parameters in Eq. (2.368)
C D 0:0265 for n D 0:8 for Reeq > 5 104 and

C D 5:03 for n D 1=3 for Reeq < 5 104
should be used to calculate the local heat transfer coefficients. The above
parameters were determined using various refrigerants and organic substances—
they can be applied over the entire steam quality range. Cavallini and Zecchin
(1974) developed a similar relationship for pure annular flow and specified the two
parameters in Eq. (2.368) as C D 0:05 and n D 0:8.
The relationship determined by Fujii (1995)
" r #0:9 0:1xD C0:8
˛.x/ din %f xD 1 aPh
D 0:018 Ref Prf3 1 C (2.371)
f %g 1 xD Prf
with the parameter

0:55 0:20:1 xD
%f xD 1
aD 0:07Re0:1 Prf3 (2.372)
f
%g 1 xD
shows—in contrast to the two equations above—a somewhat more complicated

structure of the two-phase multiplier for the calculation of the local Nusselt
relationship. Ph in Eq. (2.371) denotes the phase transition number.
The relationship presented by Shah (1979a)

0:04
˛.x/ din 0:8 0:4 0:8 3:8 x0:76
D .1 xD /
D 0:023 Ref0 Prf0 .1 xD / C (2.373)
f p0:38
red
with
pSat
pred D (2.374)
pcrit
is applicable to both steam and refrigerants as well as to organic matter. The Dittus–
Boelter–Nusselt correlation is taken as a starting point for the calculation. Ref0
describes the Reynolds number for the tube flow of a liquid, which is calculated with
the mass flow densities of the liquid and the steam. According to Collier and Thome
(1994), Shah’s relationship should be used when the mass flow density is > 200
kg/(s m2 )—the equations as per Akers et al. (1959), however, are more suitable for
smaller mass flow densities.
As explained above, the local heat transfer coefficient can be determined with the
aid of the relationships shown here. To calculate the average heat transfer coefficient,
integration over the entire tube length l is therefore necessary.
Zl
1
˛D ˛.x/dx (2.375)
l
0
In order to carry out the integration of Eq. (2.375), it is necessary to know the
local steam quality xD at every tube location x. In most cases, therefore, we have to
divide the integration area into individual zones and determine the local heat transfer
coefficient for each one of these subzones.
The above statements on the condensation of pure substances represent only
an introduction to the work in this field. Due to lack of space, many aspects of
condensation such as the condensation of multicomponent mixtures, the influence
of inert gases on condensation, and condensation on finned tubes (Rifert and
Smirnov 2004) cannot be dealt with here. In this case, please refer to the relevant
literature. Overall views on condensation, however, are provided by Collier (1972),
Butterworth and Hewitt (1977), Baehr and Stephan (1994), Marto (1998), Collier
and Thome (1994), or VDI–Wärmeatlas (2002) (et alia).
2.8 State and Transport Variables
2.8.1 Basics
In thermodynamics, we distinguish between:

• intensive (p, T) and
• extensive (u, v, f , g, h, s; which are all related to the mass unit)
Mnemonics: “Uncle Victor Feeds The Gorilla Prodigious Ham Sandwiches”
or “Under Vanishing Ferns The Guitarists Pluck Harmonic Strings”) plus
• thermal (p, T, v) and
• caloric (h, s, u)
state variables.
In the balance equations, we require variables per unit volume. These variables
can be calculated as the product of the density and the variables per mass unit (e.g.,
spec. enthalpy, mass fraction (concentration), and velocity (momentum per mass
unit)).
Transport variables such as thermal conductivity, the diffusion coefficient,
viscosity, etc. are also required in the balance equations. Summarized we speak
about physical characteristics (Jischa 1982).
For heat and fluidic calculations in energy and process engineering, we require
the state and transport variables for each liquid and gas used (in the case of a
steam generator, these are water or water vapor and the exhaust gas formed during
the combustion processes) and the fuels and materials to be used. These physical
properties are generally dependent on pressure and temperature or on the gas
composition in the case of the exhaust gas. While the pressure dependence level
of the working fluid (water or steam) is very high, it may be disregarded for the
exhaust gas (at low pressures; up to approx. 10 bar) and the working materials. The
assumption of the pressure independence of the exhaust gas is based on the fact
that the gas corresponds to the thermodynamic properties of the ideal gas and the
processes involving exhaust gas run at approximately atmospheric pressure.
2.8.2 Physical Properties of Water and Water Vapor
One of the most important process media in heat engineering is probably water or
its gaseous phase, water vapor. A strong incentive to perform research on water has
been prevalent since the middle of last century—and the objective was (and is) to
make highly accurate thermodynamic and thermo physical material parameters of
the medium water generally available.
In line with the increased use of digital computer systems, the 6th International
Conference on the Properties of Steam in New York in 1963 saw a decision taken
to form the “International Formulation Committee” (IFC) and give it a mandate to
2.8 State and Transport Variables 145
formulate the thermodynamically consistent formulation of the material properties

of water and steam in a way that would be suitable for electronic computers
(see Schmidt (1967b)). In 1967, under the name “The 1967 IFC Formulation for
Industrial Use” (IFC-67) a relevant set of equations was adopted—these equations
specifically covered only those state variables and ranges that were required mainly
by the industry. The thermodynamic state variables pressure p and temperature T
were selected as independent variables of the formulation. To achieve thermody-
namic consistency in the formulation, the so-called canonical function G D G.p; T/
was applied to the set of equations. The most common state variables, spec. entropy
s, density %, and spec. enthalpy h can be derived by partial differentiation from the
free enthalpy G.
In 1997, at the annual meeting of the International Association for the Properties
of Water and Steam (IAPWS) in Erlangen, a new industry formulation—the
IAPWS-IF97—was adopted (see IAPWS (1997), Wagner and Kruse (1998a), and
Wagner et al. (2000)). The reasons behind the development of a new set of equations
were not only to increase accuracy and computing speed through IAPWS-IF97, but
also to deal with a number of other shortcomings in the 1967 formulation. These
shortcomings transpired over the years; they are discussed in detail in Wagner and
Rukes (1995) and Wagner and Rukes (1998b).
The “Scientific Formulation,” the IFC-68, was also developed parallel to the
industry formulation (IFC-67). In contrast to the IFC 67, however, the scientific
standard equations include virtually all the state variables throughout the entire
experimentally examined region of state variables with a high degree of accuracy
(Wagner and Rukes 1995). The existence of two steam tables next to one other,
the thermodynamic state variables of which are calculated using two different
formulations are not a contradiction in itself—it is simply the logical consequence
of the policy pursued by the IAPS, i.e., to address a formulation which fulfills the
separate requirements of both the practitioner and the theorist.
In 1984, the IFC-68 was replaced by the “IAPS Formulation for Scientific and
General Use,” the IAPS-84 developed by Haar et al. (1988). This was based on
an analytical equation that provided a very good approximation to the Helmholtz
function for ordinary water and water vapor. It was derived as an extension of a
theoretical model for dense fluids and has the form
F D F.%; T/ (2.376)
where F is the Helmholtz function, % is the density, and T is the temperature. In

order to calculate the values of any thermodynamic state variable, the equation must
be differentiated in accordance with the first and second thermodynamic laws. Here
we must bear in mind that the Helmholtz function is defined only in the single-
phase region. IAPS-84 steam table extensions for the inverse functions and their
derivatives are given in Ponweiser and Walter (1993) and Ponweiser and Walter
(1994). As with the IFC-67 formulation, iteration is also necessary in the IAPS-84
formulation if other combinations of independent variables are desired—the reason
for this is that the functional form of the equations is too complicated to allow them
to be solved analytically for one single independent variable.
In addition to the above formulations, a number of other sets of equations for
calculating the state variables of water and water vapor have been established.
Representative of many others in this respect are the works of Keyes et al. (1968),
Pollak (1975), and Rosner (1986), cited in Reimann et al. (1970). A comprehensive
overview of existing equations of state for water and steam are to be found in
Schiebener (1989).
2.8.3 Physical Properties of Gases and Gas Mixtures
The exhaust gas formed during combustion in the combustion chamber of a steam
generator, for example, or in a gas turbine arranged upstream of a heat recovery
steam generator is a gas mixture. The main components of the gas mixture consist
of O2 , N2 , CO2 , H2 O, SO2 , and Ar. Knowledge of the exact composition is essential
for determining the material properties of the exhaust gas. If the composition of the
exhaust gas is not known from a gas analysis, it must be determined by combustion
calculation, as described in Brandt (1999a), for instance.
In Brandt (1995), Brandt specifies relationships for the material properties of
the individual exhaust gas components as a function of the temperature. The
equations described by Brandt for spec. enthalpy and spec. heat capacity at constant
pressure involve higher-order polynomials, as does the equation used here for the
spec. enthalpy of oxygen hO2 (similar equations also exist for all other off-gas
components).
a 2 O2 a 3 O2 2 a 4 O2 3 a 5 O2 4 a 6 O2
h O2 D R O2 T a 1 O2 C TC T C T C T C
2 3 4 5 T
(2.377)
The coefficients ai O2 in Eq. (2.377) can be found in Brandt (1995).
The spec. enthalpy of the gas mixture of the exhaust gas results from:
X
hFgas D YFgas i hi (2.378)
i
The index i used in Eq. (2.378) represents the individual components of the
exhaust gas, while YFgas i denotes the mass fractions associated with the exhaust
gas components.
Taking Eq. (2.377) into account, Eq. (2.378) is not suitable for numerical sim-
ulation in its present form, since too many calculations must be performed per
iteration step. If we reformulate Eq. (2.378) after substituting the spec. enthalpy hi
with Eq. (2.377) for all individual exhaust gas components, however, we obtain the
2.8 State and Transport Variables 147
following formulation which is more appropriate for numerical simulation:

nh i o
hFgas D a6 Fgas C .a5 Fgas T C a4 Fgas /T C a3 Fgas T C a2 Fgas T C a1 Fgas T
(2.379)
with the new constants
1X
aj Fgas D YFgas i Ri aj;i
j i
with j D 1 to 5 and
X
a6 Fgas D YFgas i Ri a6;i
i
In this form, the material properties of the gas mixture can now be determined
for spec. enthalpy and spec. heat capacity at constant pressure with a minimum
of computational operations. The coefficients used in Eq. (2.379) must only be
recalculated in the new formulation if the off-gas composition is changed.
In contrast to the calculation of spec. enthalpy and spec. heat capacity, the
transport variables of a gas mixture cannot be calculated using simple mixing
rules as per Eq. (2.378). In Brandt (1995), Brandt specifies the corresponding
relationships for the determination of the physical properties of the mixture for
thermal conductivity and dynamic viscosity, which were derived from the kinetic
theory of gases.
Relationships for calculating the physical properties of gas mixtures can also be
found, for example, in Bücker et al. (2003) and Kabelac et al. (2006).
2.8.4 Physical Properties for Fuels and Materials
Properties for fuels can be found in Brandt (1999a).

Richter (1983) specifies equations in the form of easily evaluated polynomials
for many state and transport variables of industrially important types of steel. These
polynomials are all a function of temperature and are generally limited to the
application field of the steel in question. The individual steel grades were divided
into the following three groups in terms of their similarity in physical properties:
• Ferritic steels .0 ı C # 600 ıC/
• Martensitic steels .0 ı C # 700 ıC/ and
• Austenitic steels .0 ı C # 800 ıC/.
The bracket term after the individual material grades refers to the region of
validity of the steel grade’s polynomials.
Combinations of physical properties for materials in tabular form or in the form

of calculation equations can be found, e.g., in McBride et al. (1963), Perry (1984),
HDEH (1987), Poling et al. (2001), or VDI–Wärmeatlas (2002).
2.9 Heat Transfer by Means of a Heat Exchanger
Heat exchangers are energy and process technology devices, which accomplish
the exchange of heat between two or more fluids. The fluids involved in the heat
exchange may change their state of aggregation under certain circumstances. Energy
storage can be caused by a change in temperature at finite heat capacity (sensible
heat storage) or by condensation or evaporation (latent heat storage).
A variety of different designs has been developed, based on the requirements for
the performance and the size of the heat exchangers. The exchangers are basically
designed in accordance with two different principles:
• as regenerators
• and as recuperators.
Both systems have advantages and disadvantages and thus have their own specific
applications.
2.9.1 Regenerator
In regenerators, the heat flow to be transferred is first supplied to a storage mass

and emitted to the heat-absorbing fluid again after a time delay. This process can
be periodic (cyclic) or continuous. In addition to heat exchange, mass exchange
(e.g., moisture exchange in air conditioning systems) is also possible in regenerators.
Regenerators can be classified as follows according to their use of storage mass;
• Use of one fixed storage mass: The energy supply and requirements are
temporally consecutive (e.g., use of solar energy).
• Use of two fixed storage masses: By switching the gas flows, the storage mass
can be warmed up and cooled alternately. The outlet temperature of the gas flows
is variable (not constant). In practice, these regenerators are used in, e.g., the iron
and steel industry.
• Use of rotating storage masses: The outlet temperatures of the gas flows are
constant. In this type of regenerator design, the sealing of the two regenerator
halves together is sophisticated. This principle is used for, e.g., preheating air in
steam power plants (Ljungström regenerator, see Fig. 2.36) or in air conditioning.
2.9 Heat Transfer by Means of a Heat Exchanger 149
Cold gas
Main bearing
Drive box
Sprocket
Rotor
Fuel gas
Fig. 2.36 Sketch of a Ljungström regenerator
2.9.2 Recuperator
Recuperators represent the traditional and most commonly used type of heat
exchanger. The heat is transferred directly without intermediate storage and there-
fore without delay. The heat exchange media involved are, however, spatially
separated from one other by a wall (Fig. 2.38 shows a simple example of this).
Recuperators differ in particular by the flow configuration of the fluids involved
in the heat exchange (concurrent flow, counter-current, cross-flow, or a more
complicated flow configuration).
In the calculation of recuperators, a basic distinction is made between
• design or dimension calculation; all inlet and outlet temperatures and mass flow
rates of the fluids are known. The dimensions (area) of the recuperator are
desired.
• confirmatory calculation; the geometric dimensions of the recuperator are
known; the outlet temperatures for different load cases are desired. Efficiency
and transferred heat capacity can then be determined.
However, to carry out the calculation of a heat exchanger, we must first determine
the major influencing variables.
inl,2 out,2
m2 c p2 m2 c p2
kA
m1 c p1 m1 c p1
out,1
inl,1
Fig. 2.37 Influencing variables on the heat exchanger
Figure 2.37 shows the major influencing variables on the heat exchanger. These
are transfer capability k A, heat capacity flows mP 1 cp1 and mP 2 cp2 , and the inlet
and outlet temperatures of the fluid mass flows. These factors can be reduced by
appropriately converting them to dimensionless parameters.
In practice, different methods have been developed for the calculation of
heat exchangers. The methods "-NTU (Number of Transfer Units) and LMTD
“Logarithmic Mean Temperature Difference” are dealt with here.
The decisive temperature difference necessary for dimensioning and
recalculating—the so-called LMTD—is derived on the following pages.
2.9.3 Logarithmic Mean Temperature Difference
One of the simplest forms of heat exchangers (recuperators) is shown in the

double-tube heat exchanger which is illustrated in Fig. 2.38. The double-tube heat
exchanger is usually constructed in such a way that two concentric tubes are
arranged in one another. The fluid marked with the index 2 flows in the inner tube,
while the fluid marked with the index 1 flows in the annular space between the
inner and the outer tubes. The temperatures at the inlet of the fluids in the heat
exchanger are described as follows; for fluid 1 #inl;1 and fluid 2 #inl;2 ; it is assumed
that #inl;1 > #inl;2 . The outlet temperatures from the heat exchanger are labeled
#out;1 and #out;2 . The heat transfer between the two fluids should occur in such a
way that no phase changes, i.e., no evaporation or condensation take place. The heat
exchanger is adiabatic against the environment.
Two options basically exist for the flow configuration of the heat exchanger
shown in Fig. 2.38:
1. counterflow: here both fluids flow in opposite directions through their respective
channels (see Fig. 2.39b), and
2. concurrent flow: here the two fluids flow in the same direction through their
tubes; both fluid flows aspire to a common outlet temperature (see Fig. 2.39a).
In Fig. 2.39a and b, the temperatures #1 and #2 , which are averaged over the
cross-section, are plotted along the length of the heat exchanger. In the counterflow,
the outlet temperature of the heat-emitting fluid 1 can be cooled to a lower
temperature than the inlet temperature of the absorbing fluid 2, because the two
inl,1 m1,c p1
out,2
inl,2
m2, c p2
out,1
Fig. 2.38 Sketch of a double-tube heat exchanger
inl,1
inl,1
1
out,1 gr 1
gr
sm
out,2 out,1
out,2
sm
2
inl,2 2 inl,2
Heat exchanger length Length Heat exchanger length Length
Fig. 2.39 Temperature profile in concurrent and counterflow heat exchangers. (a) Concurrent flow.
(b) Counterflow
fluids involved in the heat exchange enter at opposite ends of the heat exchanger.
In contrast to the concurrent flow heat exchanger, this flow configuration enables a
lower cooling end temperature of the warm fluid 1 and greater heating of fluid 2.
In concurrent flow, both fluids enter at the same end of the device. The following
should therefore apply for the temperatures at the outlet: #out;1 > #out;2 . Even an
arbitrary extension of the heat exchanger cannot lead to both outlet temperatures
being equal. The consequence of this behavior is that not all heat transfer tasks
can be achieved by means of both flow configurations. Another disadvantage of the
concurrent flow heat exchanger is that they require a larger surface area to output the
same amount of heat as the counterflow heat exchangers. This is why the concurrent
flow heat exchanger is seldom used.
On the following pages, a concurrent flow heat exchanger has been used to
perform an analysis of the temperature profile of heat exchanger fluids. The
objective of this analysis is to derive the logarithmic mean temperature difference
#log which in turn is used to calculate the heat capacity and the dimensioning of
the concurrent and counterflow heat exchangers.
inl,1
1
out,1
out,2
dA
2
inl,2
0 a A Surface
Fig. 2.40 Temperature profile in the concurrent flow heat exchanger
dA
dQ
m1 c p1 1 m1 c p1 ( 1+ d 1 )
dQ
m2 c p2 2 m2 c p2 ( 2+ d 2 )
dA
Fig. 2.41 Heat flows, across the volume element dA for both fluids. (a) Heat-emitting fluid 1. (b)
Heat-absorbing fluid 2
Figure 2.40 shows the temperature profile in the heat exchanger (which is
adiabatic against the environment) plotted against the heating surface. We disregard
the very low pressure dependence of the spec. enthalpy h of the fluids. This means
that h depends only on the temperature and that the following is valid:
hinl;i hout;i
cp i D where i D 1; 2 (2.380)
#inl;i #out;i
with the integral isobaric spec. heat capacity cp i between the temperatures #inl;i
and #out;i . On the arbitrarily chosen distance a from the entrance of the fluids into
the double-tube heat exchanger, the first law of thermodynamics for steady-state
flow processes should be applied to section dA, disregarding potential and kinetic
energies, which are small compared to the thermal energy of the fluid.
Figure 2.41a shows the incoming and outgoing heat flows of fluid 1 across the
volume element of the heating surface element dA. Since the temperature of fluid 1 is
higher than that of fluid 2, a heat flow dQP is transferred to fluid 2. If we use the first
law of thermodynamics for this heating surface element, we obtain the following
relationship:
mP 1 cp 1 #1 D dQP C mP 1 cp 1 .#1 C d#1 / (2.381)

Reformulation of Eq. (2.381) then gives us a relationship for the change in the
heat flow or temperature of the fluid:
dQP
dQP D mP 1 cp 1 d#1 respectively d#1 D (2.382)
mP 1 cp 1
The same procedure is now used for fluid 2. Figure 2.41b shows the heat flows
of fluid 2 entering and exiting across the boundaries of the heating surface element
dA. When we apply the first law of thermodynamics to the heating surface element
of fluid 2, we obtain:
dQP
d#2 D (2.383)
mP 2 cp 2
Subtraction of Eq. (2.383) from Eq. (2.382) results in a relationship for the
differential change in temperature difference between the two fluids.

1 1
d#1 d#2 D dQP C (2.384)
mP 1 cp 1 mP 2 cp 2
The following relationship applies for the transferred heat flow between the two
fluids through the tube wall of the heat exchanger in the heating surface element dA:
dQP D k .#1 #2 / dA (2.385)
with the overall heat transfer coefficient k. Substituting the transferred heat flow dQP
in Eq. (2.384) with Eq. (2.385) gives us

1 1
d#1 d#2 D k .#1 #2 / C dA (2.386)
mP 1 cp 1 mP 2 cp 2
Using the relationship d#1 d#2 D d .#1 #2 /, we can formulate Eq. (2.386) as
follows:

1 1 1
d .#1 #2 / D k C dA (2.387)
.#1 #2 / mP 1 cp 1 mP 2 cp 2
Separation of the variables of the ordinary differential equation of the 1st

order (2.387) and subsequent integration over the heat exchanger gives us:
Zout ZA
1 1 1
d .#1 #2 / D k C dA
.#1 #2 / mP 1 cp 1 mP 2 cp 2
inl 0
Q
m1 c p1 inl,1 m1 c p1 out,1
Q
m2 c p2 inl,2 m2 c p2 out,2
Fig. 2.42 Heat flows, over the control volumes of the individual fluids. (a) Heat-emitting fluid 1.
(b) Heat-absorbing fluid 2
and after reformulation of the relationship we obtain:

#inl;1 #inl;2 1 1
ln D kA C (2.388)
#out;1 #out;2 mP 1 cp 1 mP 2 cp 2
Now the two expressions mP 1 cp 1 and mP 2 cp 2 must be substituted by suitable

relationships. Here we will consider the two fluids as two separate systems, which
are related to one another in the heat exchange. If we plot the two heat flows that
occur over the control volumes of the two fluid systems 1 and 2 (between the heat
exchanger inlet and outlet) in two separate sketches, we obtain the systems shown
in Fig. 2.42a and b.
Application of the first law of thermodynamics for steady-state flow processes to
both systems and subsequent reformulation result in:
QP
mP 1 cp 1 D and (2.389)
#inl;1 #out;1
QP
mP 2 cp 2 D (2.390)
#out;2 #inl;2
Substitution of the expressions mP 1 cp 1 and mP 2 cp 2 in Eq. (2.388) by Eq. (2.389)

and Eq. (2.390), plus subsequent reformulation then gives us the desired solution
kA
QP D Œ.#inl;1 #inl;2 / .#out;1 #out;2 / D kA#log
#inl;1 #inl;2
ln
#out;1 #out;2
(2.391)
with the Logarithmic mean temperature difference
.#inl;1 #inl;2 / .#out;1 #out;2 /

#log D (2.392)
#inl;1 #inl;2
ln
#out;1 #out;2
If the derivation of the LMTD described above is carried out for a counterflow
heat exchanger, we obtain a similar result:
.#inl;1 #out;2 / .#out;1 #inl;2 /

#log D (2.393)
#inl;1 #out;2
ln
#out;1 #inl;2
A comparison of the two solutions for the LMTDs of the counterflow and
concurrent flow heat exchangers shows that this can be generally represented in
both cases:

#gr #sm
#log D (2.394)
#gr
ln
#sm
The temperature differences #gr and #sm or the two options for flow
configuration of the double-tube heat exchanger can be seen in Fig. 2.39a and b.
If we want to determine the temperature profile of the two fluids involved in the
heat exchange along the length of the heat exchanger, we must integrate the ordinary
differential equation of the 1st order (2.387) from the inlet of the fluid mass flow rate
into the heat exchanger up to any selected point a (see Fig. 2.40) on the heat transfer
surface.
#1;a
Z ;#2;a ZAa
1 1 1
d .#1 #2 / D k C dA (2.395)
.#1 #2 / mP 1 cp 1 mP 2 cp 2
inl 0
Integration of Eq. (2.395) and subsequent reformulation gives us:

1 1
.#1;a #2;a / D .#inl;1 #inl;2 / exp kAa C (2.396)
mP 1 cp 1 mP 2 cp 2
with the heating surface of the heat exchanger Aa from the fluid entering the heat
exchanger up to the point a.
The profile of the temperature difference .#1 #2 / is thus determined as a
function of the heating surface. However, since we are interested in the temperature
profiles of the individual fluids, one of the two temperatures #1;a or #2;a must be
substituted by an appropriate relationship at the point a in Eq. (2.396). Here again
we consider the two fluids 1 and 2 as two separate systems, which are related to
one another in heat exchange. In contrast to the derivation of the LMTD, we will
now address the double-tube heat exchanger from the entry of the fluid into the heat
exchanger up to the freely selected point a. When we use two separate sketches to
plot the two heat flows that cross the control volumes of the two fluid systems, the
resulting configurations are shown in Fig. 2.43a and b.
Q
m1 c p1 inl,1 m1 c p1 1,a
Q
m2 c p2 inl,2 m2 c p2 2,a
Fig. 2.43 Heat flows, across the control volume of the individual fluid systems. (a) Heat-emitting
fluid 1. (b) Heat-absorbing fluid 2
Application of the 1st law of thermodynamics for steady-state flow processes to

the systems shown in Fig. 2.43a and b results in:
mP 1 cp 1 #inl;1 QP D mP 1 cp 1 #1;a and (2.397)

mP 2 cp 2 #inl;2 C QP D mP 2 cp 2 #2;a (2.398)
Addition of the equations (2.397) and (2.398) and subsequent reformulation

results in:
mP 1 cp 1
#2;a D #inl;2 C .#inl;1 #1;a / (2.399)
mP 2 cp 2
Substituting the temperature #2;a in Eq. (2.396) with Eq. (2.399) (after some
subsequent reformulation) gives us the desired relationship for the temperature #1;a
at point a.
mP 1 cp 1 #inl;1 C mP 2 cp 2 .#inl;2 C b/
#1;a D (2.400)
mP 1 cp 1 C mP 2 cp 2
To obtain the temperature profile for #2;a , the temperature #1;a must be deter-
mined from the equations (2.397) and (2.398). Substitution of the temperature #1;a
in Eq. (2.396) leads to the equation for the temperature #2;a at point a.
mP 2 cp 2 #inl;2 C mP 1 cp 1 .#inl;1 b/
#2;a D (2.401)
mP 1 cp 1 C mP 2 cp 2
with the coefficient b in Eqs. (2.400) and (2.401)

1 1
b D .#inl;1 #inl;2 / exp kAa C
mP 1 cp 1 mP 2 cp 2
Further reading on heat exchangers (including the "-NTU method which has
not been discussed here) can be found in Hausen (1976), Martin (1988), Shah and
Sekulić (1998), Poling and Kopitz (2005), VDI-Wärmeatlas (2006), or Baehr and
Stephan (2008).
Example of a Counterflow Heat Exchanger
In a counterflow heat exchanger, saturated water vapor (D state on the vapor line) is
cooled to a temperature of #D;out D 125 ıC at a pressure of 3 bar for the purpose of
space heating. The steam flow rate is given at mP D D 4 kg/s. Air is available for the
cooling of the steam mass flow. The air is at a temperature of #Air;inl D 10 ı C; the
target is an increase up to #Air;out D 22 ı C. The average spec. heat capacity of the
air amounts to cpAir D 1:0096 kJ/(kgK). An isobaric state change can be used as an
approximation.
The following questions should be answered:
(a) We want the schematic temperature profile for both fluids involved in heat
exchange on the heat transfer surface. The temperatures necessary for the
calculation must also be entered.
(b) How large is the minimum surface area Areq of the heat exchanger required for
heat exchange, if we can assume an average overall heat transfer coefficient for
the entire heat exchanger of k D 60 W/m2 K?
Excerpt from the steam table for water:
Values at the boiling point and dew-point line:
p # %0 %00 h0 h00 s0 s00

Œbar Œı C Œkg/m3 Œkg/m3 ŒkJ/kg ŒkJ/kg ŒkJ/kgK ŒkJ/kgK
3 133.555 931.84 1.6505 561.61 2725.3 1.67211 6.9921
Subcooled liquid:
p # % h s
Œbar [ı C] Œkg/m3 ŒkJ/kg ŒkJ/kgK
3 125.0 939.11 525.11 1.58142
Question (a):
The cooling of the steam takes place through condensation in the first section
of the counterflow heat exchanger and through subcooling of the fluid in the
adjoining section. During condensation, the steam temperature is identical to the
saturated-steam temperature at the given operating pressure of 3 bar. After complete
condensation of the steam, fluid 1 emits further heat to the air and exits the heat
Fig. 2.44 Temperature

profile in a counterflow heat
exchanger
Condenser
D,inl
Cooler
D,out
Air,out
Air,cond Air,inl
Surface area
exchanger at the outlet temperature #D;out . In return, the air heats up from its inlet
temperature #Air;inl to the outlet temperature #Air;out .
Question (b):
In determining the heat transfer surface, we must take into account the fact that
the steam condenses—so we cannot calculate the device to be examined using the
above-derived LMTD as a total heat exchanger for which only the inlet and outlet
temperatures are relevant. For the derivation of the LMTD, we assumed that no
phase change would take place in the heat exchanger and that the heat capacities
would change significantly. We must therefore regard our test device as divided in
our minds and calculate it using the same method as we would use to calculate two
heat exchangers switched in series. So to determine the heat transfer surface, we
must first determine the missing temperature #Air;cond (see Fig. 2.44). To do this, the
transferred heat flow QP and the air mass flow mP Air must be determined.
Using the 1st law of thermodynamics for steady-state flow processes, the
transferred heat flow becomes:
QP D mP D .h00 hD;out / D 8800:76 kW
where hD;out D 525:11 kJ/kg according to the steam table. The air mass flow is
also calculated with the aid of the 1st law of thermodynamics for steady-state flow
processes:
QP
mP Air D D 272:41 kg/s
cpAir .#Air;out #Air;inl /
Now the condenser outlet temperature of the air #Air;cond can be determined. To
do this, an energy balance is formed over the entire heat exchanger in accordance
with Fig. 2.45.
Fig. 2.45 Heat flows, across mAir cpAir

the control volume of the Air,out
counterflow heat exchanger
mAir cpAir Air,cond mD h‘
mD h‘‘
Energy balance:
mP Air cpAir #Air;cond C mP D h00 D mP Air cpAir #Air;out C mP D h0
Reformulation of the energy balance gives us the relationship for the desired
variable #Air;cond .
mP D .h0 h00 /
#Air;cond D #Air;out C D 9:469 ı C
mP Air cpAir
We can now determine the individual heat transfer surface areas.

1. Subcooling section:
QP U mAir cpAir .#Air;cond #Air;inl /

AU D D D 17:51 m2
k #log;U .#D;Sat #Air;cond / .#D;out #Air;inl /
k
.#D;Sat #Air;cond /
ln
.#D;out #Air;inl /
where #D;Sat D 133:555 ıC is the saturated-steam temperature.

2. Condensation section:
QP cond mAir cpAir .#Air;out #Air;cond /

Acond D D
k #log;cond .#D;Sat #Air;cond / .#D;Sat #Air;out /
k
.#D;Sat #Air;cond /
ln
.#D;Sat #Air;out /
Acond D 1139:04 m2
The required heat transfer surface area is derived from the sum of the partial
areas:
Areq D AU C Acond D 1156:55 m2

If we performed this calculation incorrectly. That is without dividing the heat

exchanger, then the following incorrect value for the desired area would be the
result:
QP mAir cpAir .#Air;out #Air;inl /

AD D D 1193:44 m2
k #log .#D;out #Air;inl / .#D;Sat #Air;out /
k
.#D;out #Air;inl /
ln
.#D;Sat #Air;out /
2.9.4 Combined Circulation Systems, Heat Tubes, and Other

Heat Transfer Methods
In addition to regenerators and recuperators, the VDI guideline (VDI 3930)

also contains other heat transfer methods such as combined circulation systems,
heat tubes and mixing, and cyclic processes. The basics, embodiments, planning,
construction, operation, cost, profitability, warranties, laws, and regulations are all
dealt with. Eight use cases are also described.
Chapter 3
Numerical Methods
F. Alobaid, B. Epple, R. Leithner, H. Müller, H. Zindler,

K. Ponweiser, and H. Walter
As already noted in Sect. 1.1 (Fig. 1.2) and Chap. 2, the balance equations for
mass, momentum, energy, substances, and phases and the constitutive equations or
models for heat and mass transfer, substance transformation and phase transition,
turbulence, and physical characteristics form a coupled system of non-linear partial
differential equations (PDE). The complexity (number of equations) depends on the
problem to be modeled and the expected detailing of the results. PDEs like this
can only be resolved if the proper boundary and initial values are given, something
which is not always checked and recognized by commercial programs. The problem
is then well-posed. Analytical solutions are only available for simplified problems;
only a numerical solution is generally possible (van Kan and Segal 1995; Steinrück
2000). As described in Chap. 2, Eq. (2.14) and Eq. (2.15), the general balance
equation in vector notation is
@ PE
D divJ C div grad C S (3.1)
@
F. Alobaid () • B. Epple

e-mail: Falah.Alobaid@est.tu-darmstadt.de
R. Leithner • H. Müller • H. Zindler
K. Ponweiser • H. Walter

162 3 Numerical Methods
or in tensor notation
@ @wi @ @
D C C S (3.2)
@ @xi @xi @xi
The continuous information of the exact solution is approximated by a finite

number of (discrete) numbers. In order to calculate these numbers, many finite
algebraic equations must therefore be solved instead of the differential equation.
The following steps are necessary in order to do this:
• subdivision of the computational domain into sub-domains (dealt with in
Sect. 3.1, Coordinate systems and grids).
(Domain is the general term for volume (3D) or area (2D) or line
route/distance (1D); boundary is the general term for surface (3D) or side (2D)
or start and end point (1D))
• conversion of differential equations into a system of algebraic equations. The
solution of this system of algebraic equations gives an approximation of the
solutions for in the definition points (grid points) and also sets a course of
between the definition points (grid points) as a condition (covered in Sect. 3.2,
discretization methods).
3.1 Coordinate Systems and Grids
3.1.1 Coordinate Systems
There are basically 2 coordinate systems:

• the Eulerian coordinate system. It is generally fixed but can move in special cases,
e.g., with the rotor of a wind turbine, a turbine, helicopter, etc.
• the Lagrangian coordinate system. It moves with the mass elements of the flow,
although the volume of a fluid mass element will usually change. . . something
we can hardly imagine. A rare example of a 1D (in a tube) water-steam flow (as
per Lagrange) can be found in Jekerle (2001). The transformation of the balance
equations from the Lagrangian to the Eulerian coordinate system is shown here.
The Euler coordinate system is used almost exclusively in the case of fluids,
because the equations are easier to understand and easier to handle mathematically.
Especially in case of a fluid flow in a tube, where the walls, which are restricting
the flow, can be seen as fixed and rigid. Convective transport generally takes
place over the element’s surfaces and a complete mixing procedure occurs in the
control volume element—with the result that the history of the flows over the
element’s surfaces is lost. This can be disadvantageous in rare cases, e.g., in mineral
transformations.
When an impact occurs, or if the walls/surfaces restricting the fluid flow are
moved under the influence of an external impact (rotors of a helicopter or turbine,
3.1 Coordinate Systems and Grids 163
or a wind energy plant or a pump, etc.) and/or by flow forces (wing of an aircraft,
suspension bridges, etc.), it is advantageous to let the Eulerian coordinate system
move with this motion—and it is also necessary to calculate flow and walls (stresses
and strains) together. This does of course complicate the calculation. The space-
time-finite-element method was recently developed to solve such problems (see
Walhorn (2002)).
We often use a combination of the Eulerian and Lagrangian approaches when
we examine the trajectories of solid particles in fluids, liquid droplets in gas
flows, or gas bubbles in liquids—the problem is simplified, however, if we can
treat the particles, droplets, or gas bubbles as spheres with a constant radius. Of
course we can easily track the history of a particle, droplet, or gas bubble on its
trajectory. This is important if, for example, we want to investigate ash particles
and the transformations of the ash minerals along the flight path in a combustion
chamber in order to calculate the slagging of combustion chambers. At a low particle
concentration, the coupling can be single-sided (only the action of the flow forces
on the particle, etc., are considered) or, more correctly, both-sided (the reaction of
the particles, etc., to the flow is also taken into account). The problem becomes even
more complex if the particle impacts must be considered as among one another
(together) because of high particle concentration.
Another organizational option is as per the coordinate system that is used:
The coordinate system to be selected depends on the configuration, the solution
space, and the problem to be solved—and it should therefore be selected according
to the viewpoint that describes the physics of the problem in the easiest way.
An appropriately chosen coordinate system will simplify the solution process
considerably. The dimensionality (1D, 2D, or 3D) of the task plays a significant role
here, since it largely determines the numerical effort needed to solve the problem.
The form of the balance equations is specified at the same time as the selection of
the coordinate system.
The most commonly used coordinate systems are:
• Cartesian coordinate system (orthogonal)
Fig. 3.1a shows the coordinates necessary for the determination of a point P in the
Cartesian coordinate system. This coordinate system is suitable for rectangular
overall geometries.
The extremely simplified, 3D computational grid of a combustion chamber with
pulverized coal firing is shown in Fig. 3.1b as an exemplary application of the
Cartesian coordinate system.
If we use a Cartesian computational grid, inclined surfaces are stepped; however,
this is usually tolerable.
• Cylindrical coordinate system
Fig. 3.2a shows the coordinates necessary for defining a point P in cylindrical
coordinates. Figure 3.2b shows a cylindrical 3D grid computing system, such
as is used in a cylindrical burner, for instance. If rotational symmetry prevails
(i.e., the variables are only dependent on radius r and not on the angle ), a 2D
cylindrical computational grid can be used as shown in Fig. 3.3a.
P(x,y,z)
y
x
Fig. 3.1 Cartesian coordinate system and Cartesian 3D computational grid. (a) Coordinate
system. (b) 3D computational grid
z
P(r, ,z)
Fig. 3.2 Cylindrical coordinate system. (a) Coordinate system. (b) 3D computational grid
Fig. 3.3 Example of a 1D and 2D computational grid in cylindrical coordinates. (a) 2D cylindrical
computational grid. (b) 1D cylindrical computational grid
A typical application for a 2D cylindrical computational grid is the calculation of

a single rotationally symmetric flame (disregarding the uplift effects) (Görner
1991). We can of course perform 1D calculations here (see Fig. 3.3b). All
variables, however, are independent of the radius r and the angle —the type
of the cross-section is insignificant. Application areas are as follows: simplified
tube flows, fluidized beds, heat conduction in a rod, etc.
• Spherical coordinate system
Fig. 3.4a shows the coordinates r, ', and that are necessary for describing a
point P in the spherical coordinate system. Figure 3.4b shows an application
example of the 3D spherical coordinates computational mesh—it illustrates a
cross-section of a coal particle with the coordinate origin in the geometric center
of the particle.
Fig. 3.4 Spherical coordinate system. (a) Coordinate system. (b) 3D mesh
The cylindrical and spherical coordinates can be converted to the Cartesian

coordinates with the aid of
cylindrical coordinates: x D r sin

y D r cos
zDz
spherical coordinates: x D r sin sin '

y D r sin cos '
z D cos
A compilation of the Navier–Stokes equations for the coordinate systems

described above can be found, for example, in Görner (1991) or Hoffmann et al.
(1996).
3.1.2 Grids and Grid Generation
Grid
In numerical simulation, we use:

• structured,
• block-structured, and
• unstructured grids/mesh
In a 3D case, each grid point is specified by its location coordinates in structured
and unstructured grids.
• In the case of 3D structured grids, each grid point has an index-triplet i; j; k, and
6 neighboring points. We can determine these neighboring points by reducing
or increasing i; j, and k by 1. This applies to Cartesian coordinates, cylindrical
coordinates, and spherical coordinates. However, numerous grid points come
z kk
x kk
i,j+1,k
ykk
i,j,k
i+1,j,k
i,j,k+1
Fig. 3.5 Scheme of a 3D body-aligned computational grid (Schüller 1999)
together in the cylinder axis, the polar axis, and the sphere center. This is also
true for other spatial structures, such as body-aligned computational grids (see
Fig. 3.5 (Schüller 1999)) with the curvilinear coordinates xcl , ycl , and zcl . The
respective points of intersection of the 3 coordinate lines form the vertices of
the 3D control volumes. Choosing curvilinear coordinates prevents duplicates
and misclosures from occurring between the individual cells. The use of body-
aligned grids allows the mapping of the flow area (split into 3D control volumes)
in a 3D index space, as shown in Fig. 3.6. The index space is generally composed
of cubes, and its coordinates are described by i; j, and k. In the index space,
the vertices of the body-aligned mesh can be clearly identified (thanks to their
indices i, j, k), as can the corresponding Cartesian coordinates x.i; j; k/, y.i; j; k/,
z.i; j; k/. The individual control volumes can also be indexed and are assigned
the index iRo , jRo , kRo if the cell vertices in the index space are designated by
i; j; k i C 1; j; k i C 1; j C 1; k i; j C 1; k
i; j; k C 1 i C 1; j; k C 1 i C 1; j C 1; k C 1 i; j C 1; k C 1
3D grids therefore have hexahedrons/cuboids or cubes as volume elements and

2D grids have corresponding quadrangles or rectangles/squares.
To illustrate the transformation of the simulation space (with a structured grid
in Fig. 3.5) in the index space of Fig. 3.6, we can imagine an axially sectioned
i
Fig. 3.6 3D index space of a 3D body-aligned computational grid
and “unrolled” cylinder, where of course individual volumes are compressed or

stretched. Similarly, we can also imagine a hollow sphere with truncated cone-
shaped cutouts around the polar axis; the sphere has been opened and “unrolled”
along a longitudinal line.
• In the case of unstructured grids, more or less arbitrary points are predefined in
physical space. The distribution of the points must of course conform to the flow
field in order to achieve meaningful results. The points have to be connected in
such a way that the physical space is divided into triangles (2D) or tetrahedra
(3D). These triangles or tetrahedra are called elements. Subdivisions into dif-
ferent geometric shapes (e.g., rectangles 2D, hexahedra 3D) are also possible.
Corresponding vertices must now be assigned to each element. The vertices are
indexed locally: Pi;j denotes the j-th vertex in the i-th element. However, the
points must also be globally indexed Pk . The relationship between local and
global indexing is defined in the assignment matrix (see Fig. 3.7). The advantage
of unstructured grids lies in their flexibility and their adaptability to complex
boundaries. The spacing of the mesh points can also be adjusted to the local
requirements regardless of a global structure. The generation of unstructured
meshes usually requires more time and effort. Memory requirements are also
increased by the assignment matrix. Unstructured grids are commonly used in
finite-element methods.
• Block-structured grids: Where the boundaries of the computational domain are
complicated, it is often difficult to maintain a structure with one single indexed
data structure. A remedy for this can be found with block-structured meshes.
Here several blocks are combined into an overall mesh. Special treatment is
required for the transition of one block to another. One possibility is that the
surfaces of the volume elements fit exactly at the interface between 2 blocks, or 2
or 4 surfaces of a grid fit into a surface of the adjoining grid. We can, however, use
arbitrary assignment of surfaces or the overlapping of the blocks with appropriate
interpolations (Chimera meshes).
4 5 9
Element number
3 9 1 2 3 4 5 6
3 1 4 8 A 3 6 2 2 1 1
B 2 2 5 7 7 2
7 8
2 2 5 7 C 4 3 4 5 2 6
C
6
6 1
A B
Fig. 3.7 Triangulation: Local (A, B, C) and global numbering of the nodes by means of the
assignment matrix (Oertel and Laurien 1995)
• Hybrid grids are an attempt at combining the advantages of both structured and
unstructured grids. The above options are available at the interfaces.
A further distinction is made between
• staggered and
• non-staggered grids.
In staggered grids, the scalar values are defined in the center of gravity of the
volumes, or the surfaces lie in the middle between these grid points. The vector
variables are defined on the surfaces, so that in the three-dimensional case four grids
occur—one for scalar variables and one each for the components of the vectors
in the x-, y-, and z-direction. In the case of the non-staggered grid, scalar and
vector variables are defined in the same point. This leads to a different calculation
procedure, one which under certain circumstances is not so easy to converge as that
of the staggered grid (see also Sect. 3.5.5).
There are also procedures that operate on multiple grids to promote convergence
(multi-grid procedures).
Grid Width and Grid Refinement
A grid should always be particularly fine where the absolute value of the gradients
of any calculated variable is particularly large. In Cartesian grids without local
grid refinement, this results in the small mesh sizes running through the entire
computational domain—and this not only costs computer time, but it also leads to
unfavorable volume element measurements (very different measurements in spatial
directions). This can be avoided by block-structured grids with local grid refinement.
Please refer to Fig. 3.8.
40 40
z [m]
z [m]
35 35
30 30
25 25
20 20
15 15
10 10
5 5
0 0
0 0
10 10
5 m] 5 m]
5 y [ 5 y [
10 10
x [ 0 x [ 0
m] m]
Fig. 3.8 Discretization of a combustion chamber with and without local grid refinement (Schiller
1999)
Grid Generation
Equidistant grids with Cartesian, cylindrical, or spherical coordinates are easy to

create. In the case of Cartesian coordinates, however, this means that surfaces
that are not parallel to the coordinate planes must be approximated stepwise—and
with respect to the grid width, a compromise must be made between the smallest
necessary and the largest possible grid width at different points.
The next simplest case is the reduction of the grid widths at certain distances on
the x, y, and/or z axes. If the grid spacing is continuously decreased in the x direction
in the case of Cartesian coordinates, for instance, y and z become increasingly
smaller—and this is not actually necessary, a fact which in itself naturally increases
the number of elements and therefore the computation time.
In such cases, block-structured grids are recommended, where blocks with a

fine grid mesh are embedded in the coarser grid; examples of these are typically at
locations where higher gradients are expected, such as in the vicinity of the burner,
or where small inlet and outlet cross-sections are to be located.
We basically differentiate between the following grid generation methods:
• algebraic methods, e.g.:
+ equidistant Cartesian grid
i1
xi D lx i D 1; 2; : : : ; nx
nx 1
j1
yj D ly j D 1; 2; : : : ; ny (3.3)
ny 1
k1
zk D lz k D 1; 2; : : : ; nz
nz 1
+ non-equidistant Cartesian grid; here the relevant grid widths (which are
intended for the x, y, and z directions) and the locations (intended for the
corresponding widths) must be saved
+ Interpolation method (Oertel and Laurien 1995)
+ Transfinite interpolation (Oertel and Laurien 1995)
+ Shooting method (Oertel and Laurien 1995).
• Method with solving a PDE
+ Elliptical method: The basic idea here is that the coordinate functions must
satisfy Laplace’s equation
+ Control through control function for local compaction
+ Hyperbolic methods.
• Triangulation
+ Delaunay triangulation
+ Front generation method.
Elements with very different edge or side lengths, acute angles, etc., are generally
problematic. Grids should always be drawn for control purposes!
3.1.3 Cartesian Discretization Diagram
As already mentioned, in the case of structured grids each grid point is clearly
defined by a set of indices (.i/ in 1D, .i; j/ in 2D, and .i; j; k/ in 3D case). When
a structured grid is used, the corresponding neighboring points are clearly specified
by increasing or decreasing indices (see Fig. 3.9). For the sake of clarity, a Cartesian
coordinate system is used, upon which each structured grid can be mapped.
1 i-1 i i+1 Ni
x
Nj
j+1
(i,j)
j
j-1
y
1
1 i-1 i i+1 Ni
x
Fig. 3.9 Example of a Cartesian grid, 1D above, 2D below
NN
T
NW N NE
N
WW W P E EE W P E
S
SW S SE
B
y SS z
y
x x
Fig. 3.10 Description of definition points in the compass notation for a differential volume
element in a 3D Cartesian grid. (a) 2-dimensional. (b) 3-dimensional
To describe the neighboring points around a grid point, “compass notation” is

often used. Analogous to the wind rose, the neighboring points on the xy plane are
denoted by E for east and W for west in the x direction and N for North and S for
South in the y direction (see Fig. 3.10a). In 3D, the “compass” is extended for the z
direction by T for top and B for bottom (see Fig. 3.10b). The relationship shown in
Table 3.1 exists between the indices of the grid points and the designations of the
compass notation.
Suitable numerical relationships approximate the course of the variables between
the definition points, leading to a system of algebraic equations. Each partial
differential equation is replaced by a set of algebraic equations. After transfer, the
Table 3.1 Relationship between indices of the grid points and the compass notation in a 3D
Cartesian grid
Grid index Compass notation Grid index Compass notation
i,j,k P i+1,j+1,k NE
i-1,j,k W i-1,j-1,k SW
i,j-1,k S i+2,j,k EE
i,j+1,k N i,j+2,k NN
i+1,j,k E i+1,j-1,k+1 SE
i,j,k-1 B i-2,j,k WW
i,j,k+1 T i,j-2,k SS
Nj Nj
j+1 j+1
j (i,j)
j
(i,j)
j-1 j-1
y
1 y
1
1 i-1 i i+1 Ni 1 i-1 i i+1 Ni
x x
Fig. 3.11 Options for the arrangement of definition points and boundaries (2D-case). (a) Bound-
aries halve the distance between the definition points. (b) Definition point in the element center
number of algebraic equations (derived from a differential equation) is identical

with the number of grid points. Any algebraic equation of a grid point connects the
variable with the neighboring points, whereby the number of these points depends
on the selected discretization. Algebraic equations must therefore be derived from
the equation for each grid point. Assumptions must also be made for the course of
the variables between the grid points.
We can see from the general form of a balance equation for a flow variable
Eq. (3.1) or Eq. (3.2) that differentials of the 1st and 2nd orders can be approximated
by algebraic equations.
The arrangement of definition points and the associated boundary points can be
done in two different ways (see Fig. 3.11).
1. The definition points of the balance variables lie in the element midpoint (see
Fig. 3.11b).
2. The element boundaries halve the distance between neighboring definition points
(see Fig. 3.11a).
For the derivation of discretization rules, we always use the volume-centered grid
as per Fig. 3.11b.
3.2 Discretization Methods 173
3.2 Discretization Methods
• Finite difference method, Taylor series formulations.

The values of are given at the xE1 ; xE2 ; xE3 positions: 1 ; 2 ; 3
Derivations are approximated by finite differences using Taylor series expan-
sions, which are truncated after one term of the nth order. The result is a
truncation error of the nC1 order. Problems arise when solution functions cannot
be differentiated so often. The resulting algebraic system of equations can be
solved by various known methods.
Although the finite difference method (FDM) is the most obvious, it is not widely
used in either flow simulations or stress simulations. In flow simulations, the reason
for this is that the finite volume method is conservative, i.e., that converged solutions
definitely satisfy the balance equations.
Two other methods exist:
• the finite-element method (FEM),
which in certain cases corresponds to a minimization task (calculus of variations)
and
• the finite volume method (FVM),
which is based on the Gaussian integral theorem
Both FEM and FVM methods are associated with the weighted residuals method,
whereby in the FVM method the weighting factor is equal to 1.
3.2.1 Finite Difference Method
In the FDM, the differentials of the 1st and 2nd orders in the balance equation are
replaced by an approximation of the Taylor series expansion. The following Taylor
series expansions apply to a grid with constant spacing between the individual
computational points (see Fig. 3.12):
Forward:
@ 1 @2 1 @n
.x C x/ D .x/ C x C x2 2 C xn n (3.4)
@x 2 @x nŠ @x
Backward:
@ 1 @2 1 @n
.x x/ D .x/ x C x2 2 C .1/n xn n (3.5)
@x 2 @x nŠ @x
Backward
Exact
Central
Forward
Xi+1
Xi
(i - 2) (i - 1) (i) (i + 1) (i + 2) X+
Fig. 3.12 Taylor series expansion
The derivative of the first order can be approximated in three different ways from
these two Taylor series expansions or from one of the two:
• Subtracting Eq. (3.5) from Eq. (3.4) and disregarding the higher order derivatives
leads to the commonly used “central difference”:
@
.x C x/ .x x/ D 2 x (3.6)
@x
rearranging leads to
@ .x C x/ .x x/
D (3.7)
@x 2 x
• After conversion and the disregarding of the second and higher-order derivatives
of Eq. (3.4), we obtain the following forward difference:
@ .x C x/ .x/
D (3.8)
@x x
• From Eq. (3.5) we obtain the following backward difference:
@ .x/ .x x/
D (3.9)
@x x
The difference formula for derivatives of the second order is obtained by the
addition of Eq. (3.4) and Eq. (3.5) and by disregarding the derivatives of the fourth
and higher orders:
@2
.x C x/ C .x x/ D 2 .x/ C x2 (3.10)
@x2
The conversion results in:
@2 .x C x/ 2 .x/ C .x x/

2
D (3.11)
@x x2
Neglecting the higher-order derivatives leads to a truncation error.
Example of forward difference:
Slope
of the
tangent Slope of the chord Truncation error
‚…„ƒ ‚ …„ ƒ ‚ …„ ƒ
@ .x C x/ .x/ @2 x2 @3 x3 @n xn
D 2 3 ::: n
@x x @x 2Š @x 3Š @x nŠ
(3.12)
The differential equation is used in the development of the numerical relations

describing the course of the variables between the discretization points (with the
help of the Taylor series expansion).
3.2.2 Finite-Element Method
In some cases a relationship exists between minimization tasks and the solution of
PDEs. In these cases, a function (always a function of x) E which makes an integral
term (functional) stationary (i.e., the first variation becomes zero) under the side
condition that this function is provided on the boundary is also the solution of a
PDE with the same Dirichlet and Cauchy boundary conditions. A Ritz approach is
used to determine such a function .
If no such functional exists, then the postulation that the integral of the weighted
residuals has to disappear throughout the area will also lead to an algebraic equation
system. This is why the method of weighted residuals or the Galerkin FEM are used.
Note: The integral of the weighted residuals consists of the differences between the
approximation function (with ansatz functions such as the Ritz approach) and the
solution itself.
As an example, let us consider a PDE of a function (Specht 2000)
L˝G ./ S˝G D 0 (3.13)
e.g., with the differential operator L˝G
L˝G D div.%w/
E C div. grad/ (3.14)
in the area ˝G . The boundary conditions are given by
L@˝G ./ S@˝G D 0 (3.15)
on the boundary @˝G of the area ˝G ; the problem is thus represented correctly. The
unknown function should now be approximated. To do this, we simply select a set
of suitable, linearly independent ansatz functions o0 ; o1 ; o2 ; o3 ; : : : ; on , whereby o0
satisfies the inhomogeneous boundary conditions and the oi on the boundary vanish,
i.e., they satisfy the homogeneous boundary conditions.
The unknown function is approximated by
X
n
D o0 C o i i (3.16)
iD1
whereby i represent the values of at the grid points. The Ritz and the Galerkin
procedures are identical up to this point.
In the Ritz procedure, where a functional of the PDE must be available, the i are
calculated by inserting the approximate solution into the functional and postulate
the disappearance of the first variation of the functional. This provides exactly n
equations for determining the n i .
In the Galerkin method, we insert the approximation function into the PDE and
obtain a residual, R for the finite n

R D L˝G S˝G (3.17)
The method of weighted residuals postulates the disappearance of the residual in

average in the area ˝G .
•
Oi R d˝G D 0 (3.18)
˝
This also results in a system of algebraic equations for determining the i .

In the Bubnov–Galerkin FEM, the weighting functions Oi are the same as the
ansatz functions oi .Oi D oi /; weighting and ansatz functions are different in the
Petrov–Galerkin FEM.
If a functional exists for a PDE, the Ritz and Galerkin procedures—applied
correctly—can be transferred into one another, producing the same results.
3.2.3 Finite Volume Method
The finite volume method (FVM) can be interpreted as a variant of the method
of weighted residuals. The computational domain is divided into separate volume
elements—and an individual replacement function is specified for each volume

element. O D 1 is selected as the weighting function.
The FVM is particularly well suited for “conservative” equations, i.e., for
formulations of conservation laws and balance equations. The general form of the
balance equation (3.1) can be represented as
@%
div %w
E C grad D S (3.19)
@
or consolidated as
P
divJEres
conv;diff D SSpQS
res
(3.20)
P
whereby JEres
conv;diff is a general flow vector on the edge or the surface @˝G and SSpQS
res
is a general source-sink term in the area or volume ˝G .

Equations (3.19) or (3.20) should be integrated in the area ˝G . With the help
of the Gaussian integral theorem, the volume integral of the divergence term is
converted into a surface integral—the result is the following integro-differential
equation:
• “
@%
d˝G D %w
E C grad nE d@˝G
@
˝G @˝G
• (3.21)
C S d˝G
˝G
For discretization purposes, we divide the area ˝G into small control volumes
(volume elements or finite volumes) Vi ; i D 1; 2; : : : ; Nn . We can then integrate the
PDE in these control volumes—and we obtain exactly one discretized equation for
each control volume. The control volumes are generally hexahedra or tetrahedra—
or, in the case of 2D, rectangles (squares) or triangles. See Fig. 3.13.
The Gaussian integral theorem enables us to convert certain surface integrals into
volume integrals and vice versa; it states that the volume integral of the divergence of
a flow vector (the difference between the inlet and outlet flows in the same direction)
is equal to the surface integral of the scalar product of the flow vector with the
surface normal.
• “
P P
divJEres
conv;diff dV i D JEres
conv;diff ndA
E i (3.22)
Vi Ai
ni,2,Ai,2 ni,1,Ai,1
ni,3,Ai,3
ni,4,Ai,4
Fig. 3.13 Control volume Vi , surfaces Ai;k normal surface vectors nEi;k
3.3 Approximation of Surface and Volume Integrals and

Interpolation of Balance Values
3.3.1 Approximation of Surface and Volume Integrals
Assuming a constant value for the integrand at the surfaces Ai , the right-hand side
of Eq. (3.22) can be calculated for each volume element as follows:
“ XP n
P
JEres
conv;diff ndA
E iD JEres
conv;diff ;k n
Ei;k Ai;k (3.23)
kD1
Ai
The left-hand side of Eq. (3.20) is thus integrated and discretized. The volume
res
integral of the right-hand side of Eq. (3.20) (assuming a constant value of SSpQS in
the volumes Vi ) can be easily determined thus:
•

res
SSpQS dVi D SSpQS
res
xEi Vi (3.24)
Vi
The supporting grid point xEi is generally the center of gravity point; in principle,
however, other options also exist (see Sect. 3.1).
The following FVM equation is established for each control volume Vi .
X
n
P
JEres nEi;k Ai;k D SSpQS
res
xEi Vi (3.25)
kD1
3.3 Approximation of Surface and Volume Integrals and Interpolation of. . . 179
Every surface in the inner zone occurs twice in the equations, whereby the flows
over these surfaces naturally have opposite algebraic signs; because that which flows
from one volume element must flow into the neighboring volume element, i.e., the
sum of the flows in the inner zone is zero and the overall balances are therefore
satisfied. This is why the finite volume method is conservative.
In the FVM, the following applies for a Cartesian volume element:
!
Z xC Z yC Z zC Z yC Z zC
ˇˇ ˇˇ

@
% dxdydz D .%w1 / ˇ .%w1 / ˇ dydz
@ x y z y z xC x
Z xC Z zC
ˇˇ ˇˇ

.%w2 / ˇ .%w2 / ˇ dxdz
x z yC y
Z xC Z yC
ˇˇ ˇˇ

.%w3 / ˇ C .%w3 / ˇ dxdy
x y z z
Z Z ˇ " ˇ #
yC zC
@ ˇˇ @ ˇˇ
C dydz
y z @x1 ˇxC @x1 ˇx
Z xC Z zC " ˇ ˇ #
@ ˇˇ @ ˇˇ
C dxdz
x z @x2 ˇyC @x2 ˇy
Z xC Z yC " ˇ ˇ #
@ ˇˇ @ ˇˇ
C dxdy
x y @x3 ˇzC @x3 ˇz
Z xC Z yC Z zC
C S dxdydz
x y z
(3.26)
The integrated balance equation is still exact up to this point.

To solve these integrals for a control volume (volume element Vi ), assumptions
must be made about the distribution of the balance values in the volume and on
the surface. The most convenient assumption is a constant value throughout the
volume and also on the surface, as this integration can be replaced by multiplying
the integrands with the volume or the surfaces which are generally constant (and
therefore need to be calculated only once). Since the balance values are only
available in the definition point within the volumes, the balance values on the
surfaces (required for the flows) are calculated by means of suitable calculation
rules (interpolation) for the balance values of the volumes.
Compass notation is extended for the designation of control volume surfaces
for which flow balance values are required. Uppercase letters denote the definition
points of the balance variables in the control volume midpoint, while lowercase
letters denote the points on the control volume surfaces. In the x direction, E denotes
nn
ne
n
t nt
N
y
nn W P ne E
nw w n w e
W P e ne E nw
z
s
ns
s
se
nb b
y x
ns
S
x
x
x S
B
Fig. 3.14 Control volume designations. (a) 3-dimensional. (b) 2-dimensional
the definition point of the balance value in the east and e is the surface area or the
side respectively between the definition points P and E (also see Figs. 3.14a and b).
The following are also used as shown in Fig. 3.14:
N; n for north;
W; w for west;
S; s for south;
T; t for top and
B; b for bottom:
In order to carry out the flow balance calculation, we must approximate the
surface integrals—and it is expedient to approximate the integrals in two steps.
1. Approximation of material properties %, , etc. on the control volume surfaces
(2D control area side) through values in the control area centers (2D control
surface centers)
2. Approximation of the balance variable on the control volume surfaces (2D
control volume side) through values in the control area centers (2D control
surface centers).
The simplest option is an approximation with the value of the definition point,
i.e. midpoint rule. Other common formulas that can be used for the approximation
are the Trapezoidal rule and Simpson’s rule (Table 3.2).
Based on the simplification procedures the surface integrals will be replaced
by the difference of the flows over the surfaces and the volume integrals will be
replaced by the products of the source–sink–strength S , and of the specific rate of
Table 3.2 Approximation of Description Formula for a 2-dimensional case

integrals along the side je of a
2D control area (see Midpoint rule wi je
Figs. 3.14a and b) Trapezoidal rule .wi jne C wi jse /=2
Simpson’s rule .wi jne C 4wi je C wi jse /=6
accumulation % with the control volume ( x y z).

@ h ˇ ˇ i
.%/ x y z D .%w1 / ˇ x .%w1 / ˇ0 y z
@
h ˇ ˇ
.%w2 / ˇ y .%w2 / ˇ0 x z
h ˇ ˇ i
.%w3 / ˇ z .%w3 / ˇ0 x y

ˇ ˇ
@ ˇˇ @ ˇˇ
C y z
@x1 ˇ x @x1 ˇ0 (3.27)

ˇ ˇ
@ ˇˇ @ ˇˇ
C x z
@x2 ˇ y @x2 ˇ0

ˇ ˇ
@ ˇˇ @ ˇˇ
C x y
@x3 ˇ z @x3 ˇ0
C S x y z
In steady-state case, the time derivative of the rate of accumulation disappears.
The result is an algebraic equation for each volume element.
We have to keep in mind, that we still have to determine 1 balance value on each
of the 6 surfaces of a cuboid in the 3D case using a Cartesian grid or 1 balance
value on each of the 4 sides in the 2D case using a Cartesian grid. If we apply the
trapezoidal rule, 4 balance values at the vertices/corners have to be determined in
the 3D case and still 2 balance values in the 2D case (see Fig. 3.14 and Table 3.2).
For simplification we use only the midpoint rule for approximation of the surface
integrals.
3.3.2 Interpolation of Balance Values on the Surface between

the Definition Points
The calculation of the balance values and their gradients between the definition
points is the result of appropriate calculation rules, the so-called approximations of
the course of a variable between the definition points through polynomials. These
are used to determine the values on the volume surfaces, in dependence on the values
in the definition points. The selection of the location and the number of definition
points for the interpolation influences the truncation error and the stability of the
method (Patankar 1980; Noll 1993; Schäfer 1999).
Interpolation parabola
Interpolation parabola
1
continuous 2
continuous
Interpolated values by
parabola 1
(i-2) (i-1) (i) (i+1) (i+2) X+ parabola 2
WW W w P e E EE continous values
Fig. 3.15 Discretization error when using a parabola for two control volume sides at the same
time. (a) Discretization error. (b) Discretization error enlarged
In general, interpolation polynomials are used in the following form:
.x/ D a0 C a1 .x x1 / C a2 .x x1 /.x x2 / C : : : (3.28)
In the selection and definition of polynomials like this, the following important
rules must be adhered to:
• One clear relationship must exist between control volume surface (3D
case)/control area side (2D case) and polynomial.
• One polynomial may only be used for one control volume surface (3D
case)/control area side (2D case). If the polynomial is used for two control
volume surfaces/sides, two different approximation methods will be applied and
lead to wrong results.
In Fig. 3.15 we can clearly see that when parabola (1) is used for the jw -surface
and the je -surface at the same time, this results in an approximation in which
the je -surface approximation differs from the approximation where parabola (2)
was used. The principle of conservation of the balance equations is consequently
violated by the resulting on the je -surface (see enlarged section in Fig. 3.15b).
The coefficients ai of the polynomial (3.28) are determined by inserting the
function values with the corresponding coordinates of the reference points.
The example of the jw -surface of a Cartesian control volume is used below to
develop the polynomials for calculating the variables. The nomenclature of the
compass notation is used for derivation, while the remaining surfaces are dealt with
analogously.
(i-2) (i-1) (i) (i+1) (i+2) X+ (i-2) (i-1) (i) (i+1) (i+2) X+
WW W w P e E EE WW W w P e E EE
Fig. 3.16 Description of the course of the variable with (a) 0 order polynomial and (b) 1st order
polynomial
3.3.3 Discretization of Convective Terms
The following generally applies for a 0 order polynomial (UPSTREAM method;

see Fig. 3.16a):
f .x/ D a0 (3.29)
For the jw -surface with the x coordinate xw , the values in the neighboring
definition points xW and xP apply as potential balance variable values on the surface.
Note the direction of the velocity. The value upstream of the surface must always be
used. The value at the jw -surface therefore applies to f .xw / as follows:
w D W wx > 0 (3.30)
w D P wx < 0 (3.31)
For the 1st order polynomial (central differences, see Fig. 3.16b) the following
generally applies:
f .x/ D a0 C a1 .x x1 / (3.32)
If the polynomial is developed around the point P, the following applies:
x1 D xP (3.33)
In this way, we obtain the following for the 1st order polynomial:
f .xP / D a0 C a1 .xP xP / (3.34)
For the coefficient a0 , the following then applies:
a0 D f .xP / D P (3.35)
The value of the coefficient a1 is determined in the next step, using the balance
variable value and the x coordinate of the point W. Together with a0 from Eq. (3.35),
the following applies for the coefficient a1 :
x1 D xP und x D xW (3.36)
Insertion into the polynomial gives us:
.xW / D P C a1 .xW xP / (3.37)
or
W P
a1 D (3.38)
xW xP
The required variable can be calculated using this polynomial with the x coordi-
nates and the corresponding balance variables for each control volume surface.
W P
f .x/ D P C .x xP / (3.39)
xW xP
The following applies for the jw -surface where the x coordinate is xw and f .xw / D
w :
W P
f .xw / D w D P C .xw xP / (3.40)
xW xP
For the 2nd order polynomial (QUICK method (Quadratic Interpolation for
Convective Kinematics); see Fig. 3.17), the following generally applies:
f .x/ D a0 C a1 .x x1 / C a2 .x x1 /.x x2 / (3.41)

Two basic values for the development of the parabola are located upstream in
order to acquire the direction of transport. The resulting discretization with a 2nd
Fig. 3.17 2nd order

polynomial (QUICK method)
(i-2) (i-1) (i) (i+1) (i+2) X+

WW W w P e E EE
order polynomial is—as in the case of discretization with a 0 order polynomial—

therefore dependent on the direction of the velocity.
For wx > 0, xW and xWW are the reference points for the development of the
polynomial—so the coefficients a0 and a1 from equations (3.35) and (3.38) can be
used. The following applies with xWW as a reference point:
W P
f .xWW / D P C .xWW xW / C a2 .xWW xW /.xWW xP / (3.42)
xW xP
We then obtain the following for the coefficient a2 :
W P
WW P .xWW xW /
xW xP
a2 D (3.43)
.xWW xW /.xWW xP /
The following thus applies for wx > 0 for the polynomial
W P
f .x/ D P C .x xW / C (3.44)
xW xP
W P
WW P .xWW xW /
xW xP
.x xW /.x xP /
.xWW xW /.xWW xP /
and by using xw of the x-coordinate of the jw -surface with the x-coordinate,
W P
f .xw / D w D P C .xw xW / C (3.45)
xW xP
W P
WW P .xWW xW /
xW xP
.xw xW /.xw xP /
.xWW xW /.xWW xP /
the value of the balance variable on the surface is then calculated.

For wx < 0, xP and xE are the reference points for the development of the
polynomial—here too, the coefficients a0 and a1 from equations (3.35) and (3.38)
can be used. Using xE as a reference point, the following applies for the coefficient
a2 :
W P
f .xE / D P C .xE xP / C a2 .xE xP /.xE xW / (3.46)
xW xP
We then obtain the following for the coefficient a2 :
W P
E P .xE xP /
xW xP
a2 D (3.47)
.xE xP /.xE xW /
The following thus applies for wx < 0 for the polynomial
W P
f .x/ D P C .x xP / C (3.48)
xW xP
W P
E P .xE xP /
xW xP
.x xP /.x xW /
.xE xP /.xE xW /
For the jw -surface, the following then applies:
W P
f .xw / D w D P C .xw xP / C (3.49)
xW xP
W P
E P .xE xP /
xW xP
.xw xP /.xw xW /
.xE xP /.xE xW /
In the case of an equidistant grid, the following relationship applies between

the coordinates of the surfaces and the definition points and the dimensions of the
control volume:
xW xP D x xWW xP D 2 x
xWW xW D x xE xW D 2 x
xw xW D .1=2/ x xw xP D .1=2/ x
In the discretization of convective flows, the following therefore applies for an

equidistant grid for the surface with the index w and for w > 0:
With polynomial:
0 order w D W
1st order w D .W C P /=2
2nd order w D .W C P /=2 .WW C P 2 W /=8
Since the velocity direction must be addressed when using the polynomials, the
following applies for w < 0:
With polynomial:
0 order w D P
1st order w D .W C P /=2
2nd order w D .W C P /=2 .E C W 2 P /=8
Methods with any desired order can be developed via the polynomials. In general,
however, only one parabola (2nd order polynomial at maximum) is used, since the
computational complexity increases much more than the truncation error decreases
when higher-order polynomials are used.
3.3.4 Discretization of Diffusive Terms
Different approaches can be applied to convection and diffusion and to the various
flow parameters! If a 2nd order polynomial (as per Eq. (3.44)) is used for the
discretization of the diffusive flows d
dx ,
d df .x/
D (3.50)
dx dx
differentiation leads to:
d
D ;w Œa1 C 2a2 x a2 .xP C xW /
dx
For the jw -surface, the diffusive flow for an equidistant grid, taking into account
the coefficients a1 and a2 from Eq. (3.38) and (3.43), is obtained thus:
ˇ
d ˇˇ W P
ˇ D ;w
dx w xW xP

WW C P 2W
C .2xw xP xW / (3.51)
2 x2
Closer examination of the expression .2xw xP xW / in Eq. (3.51) leads to the

following relationship:

x x
.2xw xP xW / D 2xw xw C xw D0
2 2
and Eq. (3.51) is simplified with the following result:

ˇ
d ˇˇ P W
D (3.52)
dx ˇw
;w
x
If a 1st order polynomial is used for the approximation of the diffusive flow on
an equidistant grid instead of the 2nd order polynomial, Eq. (3.51) is simplified with
the following expression as a result:
ˇ
d ˇˇ W P
ˇ D ;w
dx w xW xP
W P
D ;w (3.53)
x
For the approximation of the diffusive flow on an equidistant grid by a 1st order
polynomial, the following therefore applies:
ˇ
d ˇˇ P W
ˇ D ;w (3.54)
dx w x
In an equidistant grid, 1st and 2nd order polynomials lead to the same result. This
is why the 1st order polynomial is generally used for the discretization of a diffuse
flow.
3.3.5 Applying This to a 1-Dimensional Problem
The above derivations for the approximation of the convective and diffusive flows
are used in the following example to illustrate a 1D steady-state problem. To ensure
simplicity and clarity, no source and sink terms occur in the example given here (see
also Patankar (1980)).
A differential equation of the form

d%wx d d
D
dx dx dx
is given—from which the algebraic equation is to be determined.

Figure 3.18 shows the computational grid for a general control volume as
required for the determination of the algebraic equation. The point P represents the
computing point, while the points W and E represent the computing points of the
neighboring volumes. The boundary surfaces of the control volume are represented
by w and e. Integration of the differential equation via the control volume in question
provides the following relationship:
ˇ ˇ
d ˇˇ d ˇˇ
.%w / .%w /w D
„ x e ƒ‚ x … dx ˇe dx ˇw
Convectiveflow „ ƒ‚ …
Diffusiveflow
Approximation of the convective and diffusive terms through a 1st order

polynomial leads to:

P C E P C W E P P W
.%w/e .%w/w D ;e ;w
2 2 x x
Fig. 3.18 Computational

grid W P E
w e
where the boundary surface of the control volume in question is characterized by the
corresponding index. Solving the equation leads to the desired value of the variable
in point P:

1 1 ;e ;w ;e
P .%w/e .%w/w C C D E .%w/e
2 2 x x x

;w
C W .%w/w
x
The following abbreviation is introduced for the diffusive flows:

DD
x
with the diffusion flow density D. If the mass flow density and diffusion flow density
are now summarized as per
1
a DD˙ .%w/
2
the discretized differential equation is simplified to:
P Œae C aw C .%w/e .%w/w D ae E C aw W

1 1
a e D De .%w/e and aw D Dw C .%w/w
2 2
respectively
ap D ae C aw C .%w/e .%w/w
The following therefore applies for the difference equation:
a p P D a e E C a w W
A Numerical Example for the 1-Dimensional Problem
For the algebraic equation of the example above, numerical values will now be
used—and the result obtained will be analyzed for its physical plausibility. The
product cP T will be used as a balance variable . The following variables are also
known and assumed to be constant values:
Velocity w D 4 ms ; Specific heat capacity cP D 1 kgkJK ;

Density % D 1 mkg3 ; Length of the control volume x D 1 m;
Diffusive flow D cP D 1 mkgs
The coefficients of the algebraic equation are calculated using the given values:
ae D 1 2 D 1; .%w/e D .%w/w D 4;

aw D 1 C 2 D 3; De D Dw D 1;
ap D 1 C 3 C 2 2 D 2
Conversion of the algebraic difference equation for determining the balance

variable gives us the following result:
a e E C a w W
P D
ap
Assuming that the neighboring values E and W evince the values E D 200
and W D 100, the balance variable P of the required computational point P is
calculated thus:
1 200 C 3 100
P D D 50
2
This solution is physically absurd, since—on the basis of the data—a linear
decrease in the balance variable P is to be expected in the equidistant grid.
If the numerical values of the neighboring coefficients E and W are exchanged
and the balance variable P of the required computational point P is recalculated,
we obtain:
1 100 C 3 200
P D D 250
2
This solution is also physically meaningless, due to negative coefficients in
the difference equation. The coefficients aE and aW describe the influence of the
neighboring values at E and W on the value of the variable in the point P. Let us
take the temperature as an example: if we assume that TW = const. and the above
conditions aW 0, aE 0 and aP 0 apply, we obtain a formula which shows
that TE increases while TP decreases—and this is again physically meaningless. We
must therefore ensure that the coefficients in the discretized differential equation all
have the same sign, or are all positive. The Stability condition: coefficients 0
applies here.
If we now consider a 1st order (central difference) polynomial, the following
must apply for, e.g., the coefficient ae (as per the stability condition): ae 0.
Therefore
1
a e D De .%w/e 0
2
results in the following after conversion:
.%w/e
.%w/e 2 De respectively 2
De
;e
Substitution of the diffusive flow through De D x gives us
.%w/e x
2
;e
This relationship is referred to as the Péclet number. In approximation using a

1st order polynomial, the procedure is stable up to a Péclet number Pe 2 (for
Pr = 1, Pe is identical with Re), with the cell size as the characteristic length.
Finally we examine the stability in an approximation using a 0 order polynomial
(UPSTREAM or upwind differences). In accordance with the above, the following
applies for an approximation using a 0 order polynomial:
w D W for w > 0
w D P for w < 0
e D E for w < 0
e D P for w > 0
The variable depends on the direction of the velocity.
.%w/e e D max Œ.%w/e ; 0 P max Œ.%w/e ; 0 E

.%w/w w D max Œ.%w/w ; 0 W max Œ.%w/w ; 0 E
The coefficients can thus be written as follows:
ae D De C max Œ.%w/e ; 0
aw D Dw C max Œ.%w/w ; 0 and
ap D ae C aw C .%w/e .%w/w
The calculation of the coefficients using the given values leads to the following
result: ae D 1, aw D 5, and ap D 1 C 5 D 6. Assuming that the neighboring
coefficients E and W have the values E D 200 and W D 100 (see above),
the calculation of the balance variable P of the required computational point P is

performed as follows:
500 C 200
P D D 116:7
6
or for the case that E D 100 and W D 200, P leads to:
1000 C 100
P D D 183:3
6
As can be seen from the results, an approximation using a 0 order polynomial
always provides positive coefficients—so the method is unconditionally stable.
3.3.6 Error and Stability Assessment
A discretized differential equation is referred to as convergent when the defined

values of approximate (at infinitesimally small discretization intervals) the values
of the exact solution at the individual calculation points, or when the local truncation
error is infinitesimally small—again at infinitesimally small discretization intervals.
The truncation error indicates the difference between the approximated and original
differential equations.
The largest truncation error occurs in the UPSTREAM discretization of the
convective terms. In 1st order procedures, the truncation error has the same order
as the diffusion terms and the solution gains an additional transport, falsifying
the results. This error is therefore referred to as a false or numerical diffusion.
The UPSTREAM method always results in positive coefficients, however, so the
procedure is unconditionally stable.
Numerical diffusion does not occur in 2nd order procedures. However, with high
Péclet numbers—and especially in areas with sharp gradients—the QUICK method
tends to evince instabilities. The central difference scheme, or CDS, also becomes
unstable at a cell Péclet number greater than 2 and delivers nonsensical results.
For stability reasons, therefore a discretization with small grid intervals must be
performed; this leads to high memory requirements and uneconomical computation
times.
The combination of UPSTREAM with central differences or the application
of central differences up to the critical cell Péclet number and the UPSTREAM
procedure with greater Péclet numbers links the minimal truncation error with
unlimited stability in the so-called HYBRID scheme.
3.3.7 The HYBRID Scheme
The HYBRID scheme—a widely used discretization approach—was developed in

the early 1970s by Spalding (1972a). As briefly mentioned above, the HYBRID
scheme is based on a combination of the central differences and UPSTREAM
discretization. Discretization by means of central differences (which possesses a
2nd order level of accuracy) is used with the HYBRID scheme for small cell Péclet
numbers ( 2), while the UPSTREAM discretization (which evinces a 1st order
accuracy level) is used for large cell Péclet numbers (> 2). The HYBRID scheme
uses its piecemeal construction—based on the local cell Péclet number—to evaluate
the net flow across the boundary surfaces of the control volume.
Using the HYBRID scheme, the net flow over, e.g., the west surface results in
the following, depending on the velocity direction:

Hyb Hyb
w > 0 W W D P C 1 W (3.55)
2 2

Hyb Hyb
w < 0 W W D 1 P C W (3.56)
2 2
Hyb indicates the ratio of the mixture between central differences and UPSTREAM
discretization:
• Hyb ! 0 occurs with high Zell Péclet numbers, i.e., only UPSTREAM
differences are used.
• For cell Péclet numbers 2 ) Hyb D 1. In this case, only central difference
discretization is used.
In addition to the variable , the physical characteristic and exchange coefficients
on the surfaces must be expressed.
The simplest option here is linear interpolation. For the equidistant grid, ;w
results in the following:
1
;w D .;W C ;P /
2
And for a non-equidistant computational grid we obtain:
xw xW
;w D fw ;P C .1 fw / ;W where fw D
xP xW
An analog procedure for the y and z coordinate leads to the general form of the
difference equation. In the case of a 1D problem, we obtain the following algebraic
equation:
a p P D a e E C a w W
or in the case of a 3D problem,
a p P D a e E C a w W C a n N C a s S C a t T C a b B
The structure of the coefficients depends on the discretization that has been
selected. Using the example of the UPSTREAM method, the coefficients result in
the following:
ae D De C max Œ.%w/e ; 0 ;
aw D Dw C max Œ.%w/w ; 0 ;
an D Dn C max Œ.%w/n ; 0 ;
as D Ds C max Œ.%w/s ; 0 ;
at D Dt C max Œ.%w/t ; 0 ;
ab D Db C max Œ.%w/b ; 0
and
ap D ae C aw C an C as C at C ab C .%w/e .%w/w C .%w/n .%w/s C .%w/t .%w/b
With the help of this discretization, any steady-state balance equation without
sources and sinks can be solved.
3.3.8 Discretization of the Storage Term
For transient problems, the time term (storage term) of the general differential
equation
@%
x y z
@
must also be taken into account. If the temporal course of is approximated over
time through a piecewise linear course of by means of a backward difference
quotient, this results in

@% % %0 0
x y z D x y z
@
where %0 and 0 denote the values at the point in time , and % and denote the
values at the point in time C . Inserting the discretized storage term into the
general differential equation (3.19) in discretized form gives us the following 1D
result (disregarding the source and sink terms):

%P P %0P P0 E P P W
x C .%w/e .%w/w D ;e ;w
x x
(3.57)
And by using the discretized transient mass balance
.%P %0P / x
C .%w/e .%w/w D 0

equation (3.57) can be simplified. To achieve this, the discretized mass balance
is multiplied by P , then subtracted from the integrated (with the Gaussian integral
theorem) balance equation. As per the subtraction shown below we now obtain:
.%P P %0P P0 / x E P P W

C .%w/e .%w/w D ;e x ;w x
!
.%P %0P / x
P C P .%w/e .%w/w D 0

.%0P P %0P P0 / x

C .%w/e .%w/w
E P P W
P Œ.%w/e .%w/w D ;e x
;w x
This means that the following coefficients apply to UPSTREAM differences:
%0P x
ap D ae C aw C Œ.%w/e .%w/w Œ.%w/e .%w/w C

%0P x
D ae C aw C

ae D De C maxŒ.%w/e ; 0
aw D Dw C maxŒ.%w/w ; 0 and
%0P P0
bD x

The difference equation pertaining to the coefficients is as follows:
a p P D a e E C a w W C b
This is a 1st order procedure with UPSTREAM differences. The coefficients ap ,

ae , and aw are dependent on the geometry, the physical characteristics (%, ), and
the velocity.
3.3.9 Consideration of Source and Sink Terms
The source and sink term can be a function of the variable in the point P and this
dependency on the variable may be non-linear. Addressing this dependency in the
discretized equation, however, is only possible in the form of a linear dependency.
If the source term is dependent on the variable , the source term must be linearized
as follows:
S D Sc C Sp (3.58)
Here the constant part of the source term is Sc and the proportionate part is Sp .
Sc and Sp can in turn be dependent on , but an iterative solution of the problem is
then required in every case. Convergence of the solution of the algebraic system of
equations is only possible if ap > 0 applies. This is why the source and sink term
is introduced into the coefficient ap as an additive term and into the right-hand side
of the general differential equation as b. For the 1D case of the discretized general
balance equation:
a p P D a e E C a w W C b
the modified coefficients result in the following:
P0 %0P x
ap D ae C aw C C Sp

%0P P0
bD x C Sc

3.4 Boundary and Initial Values
Partial differential equations (PDE) can only be solved if the proper boundary and
initial values are given. The problem is then well posed. Programs should be able
to identify incorrectly posed problems and reject them—commercial programs do
generally identify these issues, but not always with a very high degree of reliability.
3.4.1 Stationary or Steady State Problems
In the case of steady-state problems, there are basically three types of boundary
values:
• Dirichlet boundary condition
In the case of this boundary condition, the value of on the boundary @˝ is
given,
D 1 .x/
E xE 2 @˝ 1 .x/
E (3.59)
3.4 Boundary and Initial Values 197
• Neumann boundary condition

In the Neumann boundary condition, the value of the gradient of in the normal
direction nE (outward-oriented normal vector) to the boundary @˝ is given.
@
D 2 .x/
E xE 2 @˝ 2 .x/
E (3.60)
@nE
• Mixed or Cauchy or Robbins boundary condition
In the case of this boundary condition, the value itself and that of the gradient of
is given in the normal direction to the boundary.
@
aC D 3 .x/
E xE 2 @˝; a > 0 3 .x/
E (3.61)
@nE
For the Dirichlet boundary condition, a unique solution exists for the Poisson
equation (e.g., stationary heat conduction with heat sources in the volume). For the
Neumann boundary condition, the solution of the Poisson equation is specified up
to one constant (the temperature level may be as high as desired); but one necessary
condition for the existence of a solution is that the so-called compatibility condition
Z Z Z Z Z
S
2 d˝d@ D d˝ (3.62)

@ ˝ ˝
is satisfied. This means that, e.g., the heat flow as a result of heat conduction over
the surface must be equal to the heat flow of the sources or sinks in the interior of
the volume itself.
3.4.2 Transient Problems
In the case of transient problems, the initial conditions must be given, i.e., the
function value of the solution must be known for the entire domain of definition at
the time of starting. The boundary conditions are generally temporally variable, i.e.,
given functions of time.
Eigenvalue Problems
Eigenvalue problems require special treatment. These problems occur, for example,
if a wave equation with homogeneous boundary conditions (i.e., D 0 or @@nE
D 0 on
the boundary) is not addressed as an initial value problem, but the free oscillations
were examined through substitution of a harmonic oscillation.
3.5 Pressure Correction Method
If the finite volume method is used to calculate flow processes based on the
“primitive variables” pressure and velocity, both the mass and momentum balance
must be satisfied at the same time. Here the conservation equations illustrate an
elliptic-parabolic system of equations. The great difficulty in the calculation of the
velocity field is due to the fact that the momentum balance can only be solved
with known pressure distribution. In the system of balance equations, however,
no conditional equation exists for the calculation of the pressure. Nevertheless,
the pressure is indirectly determined via a coupling of the momentum and mass
balance by the velocity field, since the velocity must satisfy both balance equations
simultaneously.
The difficulties involved in determining the pressure field have led to the
development of different procedures for the calculation of consistent pressure and
velocity fields.
If a 2D problem is to be solved, both stream function and vorticity (see Hoffmann
and Chiang (1995)) can be used to eliminate pressure and velocity from the transport
equations. The continuity equation is used to convert the two momentum balances
in such a way that only these two variables are still included. The continuity
equation is completely eliminated during conversion. The Navier–Stokes equations
for conserving the continuity and the momentum of an incompressible flow are
decoupled into the forms of an elliptical and a parabolic equation, one of which
can be used for solving the vorticity and the other for the stream function. Another
advantage of this method is that in the case of an external vortex free flow, which
connects with the computational domain, the boundary condition for the vorticity
is identically zero. In addition to the above advantages, however, this method also
carries some disadvantages. The value of the vorticity at the wall is very difficult to
specify and can often cause real problems when we try to obtain a convergence
of the method (Patankar 1980). When this method is expanded to include 3D
problems, we obtain six dependent variables—three components of the vorticity
vector and three components of the stream function vector. The level of complexity
involved in determining these six variables is significantly higher than that involved
in formulating the problem by means of the three velocity components and the
pressure. If pressure is also required as part of the solution, any efforts to calculate
it using vorticity will prove to be additionally onerous (Aziz and Hellums 1967).
As regards the methods used for calculating compressible flows1 , it has proved
to be advantageous if the coupling between pressure and velocity is carried out via
1
Whether or not a flow can be described as compressible or incompressible does not depend on
the flow’s density variability alone. Density variations that can be attributed to a strong local
acceleration up to Mach numbers greater than approximately 0.4 can be regarded as being criteria
for the compressibility of a flow. If the density changes are caused by other factors, such as the
heat released in chemical reactions, the flow may be quite incompressible despite strong density
variations.
3.5 Pressure Correction Method 199
a separate equation. An equation of state is used as a function of the density and,

e.g., the temperature to determine the pressure. This effectively means that no strong
coupling exists between the pressure and velocity fields in the intended calculation
algorithms. The continuity equation in this case is used for the determination of the
local density.
If no clear relationship between pressure and density exists, this method cannot
be used (e.g., the flow in a Laval nozzle); it can only be used for compressible flows
if an artificial link between density and pressure is created. One example of this
is the artificial compressibility method (Noll 1993). This method is also unsuitable,
however, if the density is not only dependent on pressure but also on other influences
such as a locally variable composition or a two-phase flow with phase transition, as
in the case of a steam generator.
In addition to density, we can also use a pressure-related procedure, in which
pressure is calculated from an equation that is derived from the momentum and
mass balances. The advantage of this approach lies in the fact that it is basically
suitable for the simulation of compressible as well as incompressible flow processes
(Karki and Patankar 1989)—and there is no limitation in the dimensionality of the
problem to be investigated. One of these methods is the pressure correction method.
This algorithm employs the continuity equation to determine the pressure field using
the indirect information on pressure contained in the equation.
The system of equations of momentum and mass balances necessary for the
calculation of the flow field based on the primitive variables pressure and velocity
is as follows:

@%wi @%wi wj @ @wi @p
D C C SSpQS (3.63)
@ @xi @xi @xi @xi
and
@% @%wi
C D0 (3.64)
@ @xi
The velocity components wi and the pressure p are the unknown variables of this
equation system. The numerical solution of equations (3.63) and (3.64) must satisfy
both the continuity and momentum balances at the same time.
Figure 3.19 represents a general computational cell in a 1D tube flow. In order to
calculate the flow numerically, we must discretize equations (3.63) and (3.64). This
should be done with the help of the finite volume method presented in Sect. 3.2.3.
@p
The pressure term @x i
of the momentum balance in the direction of the x coordinate
must be discretized by means of integration via the control volume. If the pressure
forces are regarded as surface forces, the pressure term can be integrated with the
Gaussian integral theorem. This gives us the pressure difference pw pe , which
represents the net pressure force on the control volume per surface unit. To calculate
the pressure difference pw pe , we require the pressures at the control volume
surfaces—but the pressure values are only determined at the grid nodes E, W, and
W w P e E
x Δx Control volume
Fig. 3.19 Control volume of a general computational cell
p = 100 500 100 500 100
Fig. 3.20 Physically meaningless pressure field
P. This is why the pressure values at the control volume surface (required for the
calculation) must be determined from the values at the grid nodes by means of a
reasonable assumption. To do this, a sectional linear course of pressure between the
grid nodes is assumed. Using linear interpolation, we obtain the required pressure
difference as follows:
pW C pP pP C pE pW pE
pw pe D D (3.65)
2 2 2
If we examine the result of the linear interpolation, we can clearly see that the
pressure difference in the momentum balance is calculated on a computational grid
with a grid spacing which is doubled in comparison to the velocity grid. The pressure
and the velocity are thus decoupled in the grid point P. There is therefore a risk that
an oscillating pressure distribution, as shown in Fig. 3.20, actually is a solution for
the procedure.
From a physical standpoint, however, this pressure distribution can be regarded
as being unrealistic for a flow—but an evaluation of the pressure difference pw pe
results in the value zero for each grid point—so the pressure forces are not taken
into account in the momentum balance.
The discretization of the continuity equation (3.64) for a 1D steady-state flow is
performed in a similar manner and gives us
@%wx
D 0 ) we ww D 0 (3.66)
@x
The assumption of a piecewise linear velocity course leads to
wP C wE wW C wP
we ww D D wE wW D 0 (3.67)
2 2
Fig. 3.21 Arrangement of Control volume wy Control volume wx

the control volumes in the
staggered grid
y
x Control volume p
As in the calculation of the pressure difference, the difference in velocity is

not dependent on the grid point P. This means that a physically meaningless
discontinuous oscillating distribution—as shown in Fig. 3.20 for the pressure field—
can also occur in the case of the velocity.
In order to eliminate the possibility of the creation of an oscillating velocity and
pressure field, the computational grid must be different from the grid of all the other
variables when determining the velocity.
A staggered computational grid for velocity was used for the first time by
Harlow and Welch (1965) in the so-called Marker and Cell (MAC) algorithm. The
velocity components are calculated at the surfaces between two pressure nodes (see
Fig. 3.21, which illustrates a 2D case). The values used to calculate the pressure at
the boundary surfaces of the velocity volumes now no longer need to be determined
by linear interpolation.
Figure 3.22 illustrates a staggered computational grid for determining the
velocity in the direction of the x-coordinate in a 2D case. If the discretization rule
is applied to the momentum balance for the control volume e, this leads to the
following algebraic equation:
X
ae wx;e D ax;nb wx;nb C bx C .pP pE / Ae (3.68)
nb
where Ae D Ve = x. The coefficients ax;nb in Eq. (3.68) describe the convective–

diffusive influence of neighboring volumes on the control volume surface. The
number of neighboring terms nb depends on the dimensionality of the problem.
For the control volume illustrated in Fig. 3.22, the neighboring terms required for
the calculation are represented by the four arrows outside the volume.
Based on the arrangement of the staggered computational grid, determination of
the velocity components at the control volume surfaces can now take place without
interpolation. A pressure field—as shown in Fig. 3.20—is no longer perceived as
Fig. 3.22 Control volumes

of the velocity in the direction
of the x-coordinate
P e E
being consistent. The pressure difference between each grid node acts as a natural
driving force for the velocity components between these computation points.
However, if no equidistant computational grid exists, the different-sized control
volumes cause increased memory requirements for storing the geometric data, such
as surfaces and distances, which are required for calculating the coefficients on the
staggered grid. The computational effort also rises due to the constantly recurring
interpolation of the state variables at the staggered grid—and the programming of
the code is also associated with increased time and effort.
In addition to the procedure described here for the displacement of the velocity
components, other methods are also used, such as the partial-displacement approach
of the ALE (Arbitrary Lagrangian–Eulerian) method as per Hirt et al. (1974). Here
the velocity components are stored at the vertices of the control volume for the
pressure. This variant has particular advantages when the computational grid is
not orthogonal, since in this case the pressure need not be given as a boundary
condition—the inherent disadvantage of ALE, however, is that it is possible to
obtain an oscillating pressure and velocity field.
A selection of iterative methods for determining the pressure and velocity field
is shown below—applied to the staggered computational grid. All these pressure
correction procedures have one thing in common—they all sought a method which
would make it possible to find a velocity field that would satisfy both the continuity
equation and the momentum balance at the same time. Many of these pressure
correction methods represent a further development of the “SIMPLE” procedure—
and due to the importance of this procedure, the SIMPLE algorithm (Semi Implicit
Method for Pressure Linked Equations) is explained in detail below, as a starting
point for the clarification of the individual pressure correction methods.
3.5.1 SIMPLE Algorithm
The relationships necessary for the calculation of a 3D flow field on an orthogonal

staggered computational grid are explained below.
Velocity Correction
The starting point for the iterative determination of the solution is an estimated
pressure field2 p , which, through the solving of equations (3.69) to (3.71), gives us
an estimated velocity field w for all elements of the computational domain. This
field, however, fulfills the mass balance rather inaccurately.
X
ae wx;e D ax;nb wx;nb C bx C pP pE Ae (3.69)
nb
X
an wy;n D ay;nb wy;nb C by C pP pN An (3.70)
nb
X
at wz;t D az;nb wz;nb C bz C pP pT At (3.71)
nb
In order to obtain an improvement in the velocity or pressure field, the approx-

imate values for pressure and velocity are corrected in accordance with equa-
tions (3.72) and (3.73). Here the variables marked with 0 represent the correction
values for the variables p and wx :
p D p C p0 and (3.72)
wx D wx C w0x (3.73)
Equation (3.73) also represents the two velocity components wy and wz . Inserting
equations (3.72) and (3.73) into the discretized momentum balances gives us
X
ae wx;e C w0x;e D ax;nb wx;nb w0x;nb C bx C pP p0P pE p0E Ae
nb
(3.74)
X
an wy;n C w0y;n D ay;nb wy;nb w0y;nb C by C pP p0P pN p0N An
nb
(3.75)
X
at wz;t C w0z;t D az;nb wz;nb w0z;nb C bz C pP p0P pT p0T At
nb
(3.76)
Subtracting equations (3.74) to (3.76) from equations (3.69) to (3.71) gives us

the following form as the result of the relationship between pressure and velocity
2
The * denotes the individual estimated or inaccurate variables of velocity w and pressure p,
respectively
corrections:
X
ae w0x;e D ax;nb w0x;nb C p0P p0E Ae (3.77)
nb
X
an w0y;n D ay;nb w0y;nb C p0P p0N An (3.78)
nb
and
X
at w0z;t D az;nb w0z;nb C p0P p0T At (3.79)
nb
Disregarding the velocity changes in the neighboring cells and solving equa-
tions (3.77) to (3.79) for velocity results in the velocity correction for, e.g., the
x-coordinate direction

w0x;e D de p0P p0E (3.80)
where
Ae
de D (3.81)
ae
The disregarded term is proportional to the velocity corrections and progresses

towards zero with ongoing iteration—so it has no influence on the final result.
The velocity must now be corrected as follows to correspond to the changes in
the pressure field:

wx;e D wx;e C de p0P p0E (3.82)

wy;n D wy;n C dn p0P p0N (3.83)
and

wz;t D wz;t C dt p0P p0T (3.84)
Pressure Correction
If we substitute the velocities at the boundaries of the control volume in the

discretized continuity equation with the velocity corrections (equations (3.82)
to (3.84)), a relationship for the pressure correction p0 can then be written in the
following form:
aP p0P D aE p0E C aW p0W C aN p0N C aS p0S C aT p0T C aB p0B C b (3.85)

.%0P %P / x y z
bD C .%wx /w .%wx /e y z

C .%wy /s .%wy /n x z C .%wz /b .%wz /t x y

(3.86)
aW D .%w y z/ dw (3.87)
aE D .%e y z/ de (3.88)
aN D .%n x z/ dn (3.89)
aS D %s x z/ ds (3.90)
aT D .%t x y/ dt (3.91)
aB D .%b x y/ db (3.92)
and
aP D aW C aE C aN C aS C aT C aB (3.93)
The coefficient b represents the error in the continuity equation. The error itself is
caused by the velocity w and therefore represents a suitable measure of the quality
of the solution that has been found. b D 0 means that both momentum and mass
balances have been satisfied in the individual control volumes.
The Iteration Schema of the SIMPLE Algorithm
The iteration schema of the SIMPLE algorithm is as follows:

1. As a starting point for the iteration, we assume estimated values for all required
state and transport variables. These estimated values should be selected as
carefully as possible in order to promote the suitable and fast convergence of
the method.
2. The momentum balance (equations (3.69) to (3.71)) is solved by means of the
specified estimated pressure field—and this results in the velocity field associated
with the estimated pressure field.
3. Solution of the pressure correction equation (3.85) for all grid points of the
computational domain.
• Addition of the pressure correction values for the estimated pressure values,
thus obtaining an improved pressure field (Eq. (3.72)).
4. Correction of the velocity field by means of equations (3.82) to (3.84).
5. Calculation of all difference equations for the variables that influence the velocity
field (e.g., spec. enthalpy, turbulence parameters, and concentration).
6. Balancing of all state and transport variables required for the calculation, such as
density % or dyn. viscosity .
7. If a convergence is achieved, the iteration is terminated, otherwise iteration will
continue for the newly calculated velocity, pressure, and enthalpy field from
step 2.
3.5.2 SIMPLEC Algorithm
The SIMPLEC algorithm (SIMPLE Consistent) is very similar in form to that of

the SIMPLE method. The main difference between the two methods lies in the
formulation of the correction
P equation for the velocity field.
Disregarding the term nb anb w0nb in equations (3.77) to (3.79) results in a large
pressure correction. This generally leads to a very strong under-relaxation and
consequently to a very slow convergence of the method (see also Lee and Tzong
(1992) and Walter and Weichselbraun (2003b)). As detailed above, the following
applies for the x-component of the velocity:
X
ae w0x;e D ax;nb w0x;nb C p0P p0E Ae (3.94)
nb
P
Subtraction of the term nb ax;nb w0x;e from both sides of Eq. (3.94) provides a
more consistent approximation
X X
ae ax;nb w0x;e D ax;nb w0x;nb w0x;e C p0P p0E Ae (3.95)
nb nb
P In contrast0
to the derivation used in the SIMPLE method, the expression
0
a
nb x;nb .wx;nb wx;e / on the right-hand side of Eq. (3.95) is now disregarded.
Since the velocities w0x;nb and w0x;e are of the same order of magnitude, the difference
between them is very slight and this ultimately leads to smaller pressure corrections.
According to Van Doormaal and Raithby (1984), Noll (1993), or Latimer and Polard
(1985), under-relaxation of the pressure correction can be completely eliminated.
As shown in Walter and Weichselbraun (2002b), attenuation may be necessary for
numerical reasons—not the correction of the variable was under-relaxed, but the
variable itself.
The form of the resulting relationship for the velocity correction equation in the
x-coordinate direction corresponds to Eq. (3.82):

wx;e D wx;e C de p0P p0E (3.96)
but contains the modified coefficient

Ae
de D P (3.97)
ae nb ax;nb
The pressure correction equation of the SIMPLEC procedure is identical to

Eq. (3.85) given in Sect. 3.5.1. The iteration schema for the SIMPLEC algorithm
is similar to the SIMPLE method, but Eq. (3.81) which is used for the SIMPLE
method must be replaced by Eq. (3.97).
3.5.3 SIMPLER Algorithm
Using the SIMPLE pressure correction method, we only obtain the correct pressure
field after several iterations (Noll 1993).
P This is due to disregarding the velocity
0
changes in the neighboring cells nb anb wnb of the equations (3.77) to (3.79),
even with an exact velocity field at the beginning of the iterative calculation. This
disregard generally leads to a very strong under-relaxation proving necessary—and
the convergence of the method is thus very slow (Lee and Tzong 1992). This poor
convergence behavior was one of the factors that motivated Patankar to consider
a change in the SIMPLE algorithm. In 1980, Patankar presented the “SIMPLE-
Revised-Algorithm” (SIMPLER) in Patankar (1980). The algorithm circumvents
this drawback and therefore produces improved convergence behavior. The time
gained by the swifter convergence of the method cannot be fully implemented,
however, due to the increased computational effort per iteration step. According
to Patankar (1980) this additional expenditure in arithmetical operations should,
however, be more than offset by the increased rate of convergence. In this method,
the pressure field is directly calculated and no longer determined by means of a
pressure correction equation.
Determining Pseudo-Velocities and Pressure Fields
In the derivation of the equation for calculating the pressure field, Patankar focuses
on the discretized momentum balance, defining a “pseudo-velocity” wO by means of
the following:
P
ax;nb wx;nb C bx
wO x;e D nb
(3.98)
ae
P
ay;nb wy;nb C by
wO y;n D nb
(3.99)
an
and
P
az;nb wz;nb C bz
wO z;t D nb
(3.100)
at
The equations (3.98) to (3.100) are only formed via the neighboring velocities—
they do not include the pressure p. Equations (3.82) to (3.84) now become
wx;e D wO x;e C de .pP pE / (3.101)

wy;n D wO y;n C dn .pP pN / (3.102)
and
wz;t D w
O z;t C dt .pP pT / (3.103)
where
Ae An At
de D ; dn D and dt D (3.104)
ae an at
Substitution of the velocities in the discretized continuity equation by the

relationships (3.101) to (3.103) leads to the new conditional equation for the
pressure field.
aP pP D aE pE C aW pW C aN pN C aS pS C aT pT C aB pB C b (3.105)
The coefficients for determining the pressure field, aE to aB of Eq. (3.105) are
identical to those of the pressure correction equation (3.85). Only the formation
of the residual b differs from that in Eq. (3.85) through the use of the pseudo-
O
velocity w.
.%0P %P / x y z
bD C .%wO x /w .%wO x /e y z

(3.106)
C .%wO y /s .%wO y /n x z

C .%wO z /b .%wO z /t x y
In the SIMPLER method, an under-relaxation of the pressure correction should

not be necessary (cf. SIMPLEC). According to Walter and Weichselbraun (2002b),
however, attenuation may also be required with the SIMPLER algorithm for
numerical reasons and is also carried out on the variables themselves.
In general, only an estimated velocity field is available as the starting point for a
calculation—meaning that even with the SIMPLER method, the solution must also
be determined iteratively.
Iteration Schema of the SIMPLER Algorithm
1. As a starting point for the iteration (and in line with the SIMPLE method), we
assume estimated values for all required state and transport variables.
2. The coefficients for the momentum balance are determined with the help of
the estimated velocity field. This is followed by using the relationships (3.98)
to (3.100) for the calculation of the pseudo-velocity wO for all control volumes of
the computational domain.
3. Solving the conditional equation for the pressure (3.105) results in the improved
pressure field.
4. The balance equations for the momentum Eq. (3.69) to Eq. (3.71) are solved on
the basis of the newly determined pressure field. This results in the estimated
velocity field w .
5. Solution of the pressure correction equation (3.85) for all grid points of the
computational domain.
6. Correction of the velocity field by means of equations (3.82) to (3.84).
7. Calculation of the difference equations for those variables which affect the mass
and momentum balances. One example of this is the energy balance for the
working fluid.
8. Balancing of all state and transport variables that are required for the calculation.
9. Checking the convergence. If the convergence criterion is achieved, the iteration
is terminated; otherwise iteration will continue with the newly determined
variables from step 2.
3.5.4 PISO Algorithm

General
The PISO algorithm developed by Issa (1985) (Pressure-Implicit with Splitting

of Operators) is a further development of the SIMPLE algorithm, as previously
described in the SIMPLEC and SIMPLER pressure correction methods. In contrast
to these methods described above for the solution of partial differential equations of
mass and momentum, the PISO method uses implicit and explicit correction steps
to obtain a solution.
In order to enhance the readability of the following derivation, the solutions from
the predictor step are denoted by the exponent , those after the first correction step
are marked with , and the solutions after the second correction step are designated
by . Values from the preceding iteration step, which are used as initial values
for the re-iteration, are denoted by the exponent n.
First Velocity Correction
If the momentum balance equation (3.68) is written according to the above notation,
we obtain the following for the x-component of the velocity:
X
ae wx;e D ax;nb wx;nb C bx C pnP pnE Ae (3.107)
nb
or after the first correction step,

X
ae w
x;e D ax;nb wx;nb C bx C pP pE Ae (3.108)
nb
(compare also Jang et al. (1986)).

Subtraction of Eq. (3.107) from Eq. (3.108) gives us the first explicit correction
step for the velocity in the direction of the x-coordinate:
w O x;e C de .pP pE /

x;e D w (3.109)
where
Ae
de D (3.110)
ae
and

wO x;e D wx;e de pnP pnE (3.111)
Equation (3.107) represents the predictor step, while Eq. (3.109) represents the
first correction step for the velocity field.
Inserting Eq. (3.109) into the discretized continuity equation provides the rela-
tionship for the pressure correction equation. This is identical to Eq. (3.105) of the
SIMPLER method, although the coefficients must be calculated using Eq. (3.106),
O
Eq. (3.87) to Eq. (3.93) and Eq. (3.111) to determine the velocity w.
Second Velocity Correction
Inserting the velocities w

x;e and wx;e into the momentum balance (3.68) gives us
the second correction step:
X
ae w
x;e D ax;nb w
x;nb C bx C pP pE Ae (3.112)
nb
By subtracting Eq. (3.108) from Eq. (3.112) we obtain the second correction
equation for the velocity in the direction of the x-coordinate:

w OO x;e C de p p
x;e D w P E (3.113)
with
P
ax;nb .w
x;nb wx;nb /
wOO x;e D w nb
x;e de pP pE C (3.114)
ae
and de from Eq. (3.110).

To derive the pressure correction equation, an equation of the form (3.113) is

used in the discretized mass balance. The result is a relationship which is identical
to that in Eq. (3.105) and represents the pressure correction equation.
Iteration Schema of the PISO Algorithm
Issa (1985), Issa et al. (1986), Jang et al. (1986), and Chuan and Schreiber (1990)
are also describing the PISO method as a noniterative algorithm, i.e., a procedural
method for the pressure–velocity coupling of the discretized transport equations for
the working medium for mass and momentum.
As Weichselbraun (2001) was able to illustrate in his work, however, in the case
of tasks that are associated with a phase change of the working fluid, deviations
in the solution occur when using the PISO method as a non-iterative algorithm.
The transition from the single-phase state to the two-phase state of, e.g., water is
associated with non-linearities in the state variables of the working fluid. Lomic
(1998) illustrates just how great the impact of phase change on the stability of a
pressure correction method can be based on his studies of the SIMPLE algorithm.
To address the influence of the energy balance and the coupling of pressure,
density, and temperature (through the equation of state) on the result of the
calculations, Issa (1985) expanded the two correction steps with a third. In this
extended process, the energy balance is solved by means of an explicit step before
the third pressure correction.
According to Ferziger and Perić (1999) this third correction step is only rarely
used in the practical implementation of the method—indeed, Ferziger and Perić
(1999) also state that the above-described PISO method is the basis for an iterative
procedure.
Changes in the physical state can occur in simulated flow processes in energy
and process engineering. The iterative solution involving two correction steps is
therefore preferred, since the discontinuities (in the state variables) associated with
the phase change exert a great influence on the desired solution of the method.
The iteration schema for the PISO algorithm is briefly described below:
1. Start of the iteration of the new time step, based on the solution for pressure
and velocity field of the previous time step’s as start values.
2. The predictor values for the velocity field w and w O for the first correction step
(Eq. (3.111)) are determined from the pressure field of the previous iteration
step, pn , based on the momentum balance (Eq. (3.107)).
3. Inserting the velocity wO in the defining equation (3.105) for the pressure field
gives us the estimated values for pressure p .
4. Calculation of the velocity field w by correcting the field w using the explicit
Eq. (3.109).
5. Determination of velocity w OO using Eq. (3.114).
6. Based on the velocity field w,OO the corrected pressure field p is calculated by
solving Eq. (3.105).
7. Performing the second explicit step (Eq. (3.113)) now gives us the twice-
corrected velocity field w .
8. Calculation of the difference equations that affect mass and momentum bal-
ances.
9. Balancing of all state and transport variables that are required for the calcula-
tion.
10. Repeating steps 2 through 9 until a sufficiently accurate solution is found.
11. Continuing with the next time step.
If we compare the iterative schemes of the SIMPLER and PISO methods, we
see that steps 2 and 3 of the PISO algorithm are identical to those of the SIMPLER
pressure correction method. The PISO algorithm, however, utilizes a higher order
of pressure and velocity correction for finding the solution.
3.5.5 Non-Staggered Computational Grid
For many years, the calculation of the velocity components on a staggered com-
putational grid was the only known way to perform the coupled calculation of the
velocity and pressure field in incompressible flows. Noll et al. (1989) were able to
show, however, that despite the staggered computational grid in the discretization of
the transport equations in curvilinear coordinates (associated with the formulation
of the momentum balance in Cartesian velocity coordinates), decoupling of the
pressure and velocity field can occur. This problem of non-orthogonal grids with
Cartesian velocity coordinates and the higher level of effort and expenses described
above have led to the development of algorithms that allow a coupled solution of
the transport equations for momentum and mass on a non-staggered computational
grid.
With the so-called Pressure-Weighted Interpolation Method (PWIM)), Rhie and
Chow (1983) presented a method that permits the application of the SIMPLE
algorithm to a non-staggered computational grid. Three different methods, none of
which require any staggering of the computational grid, were presented in 1984 by
Shih and Ren (1984).
Fig. 3.23 Control volume of

the velocity in the direction of N
the x-coordinate in a
non-staggered equidistant n
computational grid
W w P e E EE
s
y S
x
The main advantage of the non-staggered computational grid—in addition to

the minimal memory requirements and the easier programming (even when using
multi-grid methods—see Paisley (1997), Ghia et al. (1982), and Trottenberg et al.
(2001))—becomes evident when we apply the same expansion and contraction rules
between the different grids. According to Patankar (1988), the use of non-staggered
computational grids can result in the solution being dependent on the choice of
relaxation factors or the size of the time steps.
Noll (1993) states that a method which is suitable for a non-staggered compu-
tational grid must create a coupling between the pressure and the corresponding
velocity in the calculation point. In principle, this can be achieved by interpolation
of the pressure or velocity.
The procedure for balancing the pressure and velocity fields in a non-staggered
computational grid will be discussed in more detail below, based on the method
proposed by Rhie and Chow (1983) for linear interpolation of the velocities on
control volume surfaces.
Figure 3.23 shows the arrangement of the velocity component in the direction of
the x-coordinate for a non-staggered control volume in an equidistant computational
grid in 2D.
As proposed by Rhie and Chow (1983), Eq. (3.115), used for calculating the
velocity wx;e is the starting point for the velocity interpolation.
P
ax;nb wx;nb C bx;e Ae
wx;e D nb
C .pP pE / (3.115)
ax;e ax;e
The discretized momentum balance (written for the grid point P) for determining
the velocity in the x-coordinate direction wx;P on the equidistant computational grid
P
ax;nb wx;nb C bx;P 1 AP
wx;P pW pE
nb
D C (3.116)
ax;P 2 ax;P
This is created using the estimated pressures pW and pE at the neighboring
calculation points. Using the velocities wx;P –and based on the SIMPLER method
- the pseudo-velocities
P
ax;nb wx;nb C bx;P 1 AP
D wx;P
nb
wO x;P D pW pE (3.117)
ax;P 2 ax;P
and
P
ax;nb wx;nb C bx;E 1 AE
D wx;E
nb
wO x;E D pP pEE (3.118)
ax;E 2 ax;E
of the computing points P and E are created. In line with the proposal of Rhie and
Chow (1983), the pseudo-velocities thus determined are then interpolated by means
of
" P P #
1 ax;nb wx;nb C bx;P ax;nb wx;nb C bx;E
wx;e
nb nb
D C
2 ax;P ax;E
" #
1 AP AE
C C pP pE (3.119)
2 ax;P ax;E
to obtain the definitive velocity for the mass balance at the control volume surface e.
Substituting the pseudo-velocities with equations (3.117) and (3.118) and using the
abbreviated
" #
1 AP AE
de D C (3.120)
2 aP aE
gives us the interpolation rule in the following form:
1
wx;e D wO x;P C wO x;E C de pP pE (3.121)
2
The determination of the velocities in the coordinate directions not explicitly
shown here (viz. in the y direction in 2D and in the y and z directions in 3D) takes
place analogous as illustrated here.
The special characteristic of equations (3.119) and (3.121) is that the velocity at
the control volume surface is dependent on the pressure of two neighboring cells—
and this is also the basis for the calculation of the staggered computational grid. So
the method for the non-staggered grid also indirectly complements the idea of the
staggered grid—and the same pressure correction methods can also be used here for
the non-staggered computational grids. Here the velocities must be determined in
such a way that they satisfy the mass balance
1
wx;e D wO x;P C wO x;E C de .pP pE / (3.122)
2
In line with the SIMPLE method, the correction of the velocity is carried out by
means of
wx;e D wx;e C w0x;e (3.123)
while the pressure is obtained using the relationships
pP D pP C p0P (3.124)

and
pE D pE C p0E (3.125)
Inserting the relationships (3.123) to (3.125) into Eq. (3.122) and subsequently
subtracting Eq. (3.121) gives us the equation correcting the velocity in the x-
coordinate direction

w0x;e D de p0P p0E (3.126)
Substituting the velocities in the discretized continuity equation with equa-

tions (3.123) and (3.126), we obtain the relationship for determining the pressure
correction p0 , which has the same form as that of the staggered grid (see Eq. (3.85)).
The iterative schema of the SIMPLE algorithm for non-staggered computational
grids is as follows:
1. As a starting point for the iteration, we assume estimated values for all required
state and transport variables.
2. The momentum balance (Eq. (3.116)) is solved by means of the specified
estimated pressure field. This results in the associated velocity field wx;P and
wy;P .
3. The velocity field w is used to calculate the pseudo-velocities wO for all control
volumes of the computational domain by means of equations (3.117) and (3.118).
4. Determination of the velocities we at the control volume surfaces using
Eq. (3.121).
5. Solution of the pressure correction equation (3.85) for all grid points of the non-
staggered computational domain.
• Addition of the pressure correction values for the estimated pressure values,
thus obtaining an improved pressure field (Equations (3.124) and (3.125)).
6. Correction of the velocity field by means of the equations (3.123) and (3.126).
7. Calculation of all difference equations for the variables that influence the velocity
field.
8. Balancing of all state and transport variables that are required for the calculation.
9. If a convergence is achieved, the iteration is terminated, otherwise iteration will
continue from step 2 with the newly determined variables.
Comparisons between individual pressure correction methods on a staggered
and/or non-staggered computational grid can be found in Latimer and Polard (1985),
Shih and Ren (1984), Jang et al. (1986), Van Doormaal and Raithby (1984), Perić
et al. (1988), Walter and Weichselbraun (2002b), and Walter (2007a) (inter alia).
3.6 Discrete Element Method
3.6.1 Basics
Due to the enormous global increase in total primary energy consumption in recent
decades, there are distinct signs that the watershed for the availability of fossil
fuels has already been reached. Long-term energy availability has a major impact
on the economic and social development of every country, in particular on the
maintenance of high standards of living in developed countries and—increasingly—
in developing countries, so security of supply is in the strategic interest of all nations.
Politicians are also focusing on reducing the proportion of burned fossil fuels and
consequently the reduction in carbon dioxide emissions, which, as greenhouse
gases, are inextricably linked to global warming. One efficient solution is the
optimization of existing and planned thermal power plants, which play an important
role in the production of electrical and thermal energy. This approach involves the
development of new strategies to increase the performance and efficiency of thermal
power plants.
In the energy sector the fluidized bed reactors have a rising tendency, simply
because they are firing systems with comparatively low NOx - and SO2 emission
levels; and they also open up the potential use of a wide range of fuels, such as
coal, biomass, and fuel mixtures. Fluidized beds consist of particles through which
gases or liquids flow—and the interactions convert the gas-solids mixture into a
fluid-like state. Distinctions are made between steady-state and circulating fluidized
beds, depending on the fluidizing velocity. Fluidized bed technology can be found
in various industrial processes, due to its very high heat and mass transfer rates.
These include granulation, coating, SO2 - and CO2 separation processes (Epple and
Stroehle 2008), and the gasification and combustion of solid fuels.
In systems for the conversion of solid fuels (e.g., fluidized beds), a great
variety of physical and chemical processes occurs—and of these, the multiphase
flow and thermo-chemical reactions play an important role. The description and
characterization of single-phase flows have been studied extensively for a long
time now. In contrast to this are the inadequately researched reactive and non-
reactive multiphase flows, in which industry and science are now evincing a
special interest. At least two different phases with different material characteristics
separated by phase boundaries typically exist in these flows. Depending on the phase
characteristics, two-phase flows mainly occur in practice and these are classified into
gas–liquid, liquid–solid, and gas–solid flows. While in gas–liquid flows one of the
two phases exists in dispersed form, only the solid matter is present in liquid–solid
and gas–solid flows as a dispersed phase. It is primarily the reactive gas–solid flows
(with regard to the gasification and combustion of solid fuels) which are the focus
of research in the energy industry. The modeling, characterization, and in-depth
understanding of these flows currently present a major challenge.
Nowadays, the design and optimization of plants with fluid–solid flows are
based mostly on experimental studies, but these are complex and expensive. And
3.6 Discrete Element Method 217
the scale-up of a plant is only possible in a limited manner due to insufficient

knowledge about the plant’s real operating performance. With the availability of
high-performance computers, the possibility of parallelization of computations,
and the use of efficient algorithms, computational fluid dynamics (CFD) offers
a cost-effective supplement that has established itself as a powerful tool for the
development of new technologies. CFD has resulted in viable simulations of plants
for thermo-chemical fuel conversion, such as in fluidized beds, grate furnaces,
and conventional combustion chambers. In a comparison with experimental data,
CFD results provide qualitatively and quantitatively reliable results in many cases.
Accurate simulation results can be helpful in optimizing design and operation and
in reproducing the dynamic processes in the reactor.
For a better description of the particle phase, it is not sufficient to use CFD
in conventional manner, i.e., to merely solve the conservation equations of the
fluid phase. There are basically two different approaches (see Fig. 3.24) for the
calculation of fluid–solid flow. Whereas in the Euler–Euler method (two-fluid
methods), each phase is considered as a continuum, the Euler–Lagrange method
(single-particle method) combines the continuum description of the fluid phase
with the Lagrange representation of the disperse phase on the basis of Newtons’
Fig. 3.24 Calculation methods for fluid–solid flows

transport equations. This method for describing a two-phase system is much more
flexible with regard to the ascertainment of various transport phenomena. Individual
particle–particle/wall collisions can only be addressed through additional model
assumptions in the Euler–Euler description. With the Euler–Lagrange approach, on
the other hand, particle–particle/wall collisions can either be modeled stochastically
or detected deterministically. If a collision is detected using a stochastic approach,
the only collision procedural method that can be used is the so-called Hard Sphere
Model. With this model, single binary collisions are addressed and modeled as
instantaneous processes—and this is why the use of the hard sphere model is
limited to thin fluid–solid systems. After the collision, the particle characteristics
are calculated using the momentum equations, the energy equation, and the particle
characteristics before the collision. In the case of deterministic collision detection,
the procedural method can make use of the hard sphere model as well as from
the so-called Soft Sphere Model. In the soft sphere model, also known as the
Discrete Element Method (DEM), force-velocity path changes occurring in the
particle during the collision are determined. To this end, the particle–particle/wall
interactions are described by a mechanical system (spring-damper-slider model).
The first DEM models were developed by Cundall (1979), Tsuji et al. (1991), and
Tsuji et al. (1993) and since then they have been used to analyze many dense fluid–
solid flows on a laboratory scale.
Addressing the contact forces which occur during the impacts can greatly affect
the efficiency of the entire flow and combustion model and qualitatively affect
the results obtained. Additionally the heat and mass transfer rates are also highly
dependent on the particle geometries (Blasi 1998). This means that large particles
imply correspondingly large temperature gradients and longer particle residence
times. The particle shape has a certain influence on pyrolysis, which can be regarded
as being a key element of combustion due to its complexity. Compared to spherical
particles with the same volume, ellipsoid particles require more time to attain total
pyrolysis. The yield of volatile components and gases is predominant in the case
of the spherical particles, while in the case of the ellipsoid particles, the remaining
pyrolysis products predominate (Gera et al. 2002; Babu and Chaurasia 2004).
In recent years, the Euler–Lagrange approach with DEM has often been used to
simulate non-reactive fluid–solid flows. For this purpose, various numerical models
were developed to determine the dynamic variables in fluidized beds—here the
calculation of the particle movement is based on DEM. The particle contact forces,
adhesive forces, and the forces acting on the particles were also addressed in these
studies. Some authors such as Link et al. (2005) and Chiesa et al. (2005) compared
the 2D simulation results of Euler–Lagrange-DEM models with Euler–Euler models
and measurement data from fluidized bed pilot plants. Compared to continuous
models, the results of the DEM calculations evince a significantly better match
with the experimental results. However, the DEM-based simulation is proving to
be very costly in terms of computer time and effort. By breaking down the entire
computational domain into smaller sub-domains, other researchers Götz (2006),
Tsuji et al. (2008), and Alobaid et al. (2013) were able to simulate 3D, non-reactive,
fluidized beds in parallel.
The main challenge facing research at the simulation of combustion systems is

to combine gas-phase flow and gas-phase reactions with solid transport and het-
erogeneous reactions. The coupling of CFD, DEM, and thermo-chemical reaction
mechanisms enables the mapping and simulation of reactive, dense fluid–solid
flows. This concept can thus cover the modeling of a wide range of energy
conversion processes, including fluidized bed combustion, the ash deposits on boiler
walls, biomass gasification, and CO2 deposition in thermal power plants by chemical
or carbonate looping methods. The simulation of cyclones for particle deposition
and grinding processes in coal mills could also be realized in the course of time.
And it would not be too far-fetched to assume that coupled CFD-DEM models—
taking chemical reaction mechanisms into account—could become a standard tool
of the future for the design of combustion systems with high concentrations of
solids. Nevertheless, considerable research efforts must still be made before DEM
can truly be established as a competitive model (as illustrated by today’s theoretical
and purely mathematical CFD).
In Fig. 3.24, the main numerical methods and their variants for fluid–solid flows
are shown hierarchically.
In the following section, the single-particle method (including the collision
models) is described in detail for non-reactive fluid–solid flows. The two-fluid
method has already been discussed in Sect. 2.7.2.
3.6.2 Single-Particle Method
The numerical analysis of fluid–solid flows as quasi-single-phase flows can be

realized through the assumption of homogeneity, i.e., in the sense that a uniform
volume distribution of the particles exists in the fluid phase. To this end, the physical
variables of the disperse and fluid phases are described by a common volume
average value in each control volume. In addition to the homogeneous distribution
of solids, one more condition must be fulfilled for the assumption of a quasi-single-
phase flow—and that is the velocity differences between the two phases should
be negligible (Kolev 1986). Since practical flow configurations do not meet these
conditions, however, the two-fluid method is used today as the standard method for
the description of fluid–solid flows in which the disperse phase is also assumed to
be a continuum. Compared to the quasi-single-phase method the two-fluid method
has a wider range of applications and a greater degree of accuracy.
The continuous fluid phase in the fluid–solid flow is generally modeled using the
balance equations for single-flow. Conservation equations for momentum, mass, and
energy are also solved for the disperse phase. In order to address the effects of the
disperse phase on the fluid phase, however, the balance equations are expanded to
include additional terms like solid pressure, granular viscosity, and granular thermal
conductivity. The modeling of these transport values is based on the concept of
the Kinetic Theory of Granular Fluids (KTGF), which has been discussed in detail
by Chapman and Cowling (1970) and Gidaspow (1994). This method converts
the given solid into a fluid, which now has all the fluid-typical characteristics.
The “granular temperature”—defined in the KTGF—represents a dimension for the
fluctuations of particle velocities and the transport values can in turn be determined
by means of this temperature.
If the continuum hypothesis is true, i.e., if the number of particles (or fluid
molecules) in each control volume is sufficiently large, all flow variables can be
displayed as statistical averages in each balance volume of the entire computational
domain. The continuum assumption is tested for validity using the Knudsen number
Kn, which describes the ratio of the mean free path length l to the characteristic
length lchar as follows:
l
Kn D (3.127)
lchar
l refers to the mean path length traveled by one particle until the next collision
with another particle and lchar is calculated via the volume V CV of the grid cell in
question:
p
3
lchar D V CV (3.128)
Since the mean free path of the particle phase for dense fluid–solid flows is small
(Kn 103 ), the two-fluid method can be used in this case (see Fig. 3.25).
If the continuum hypothesis is not satisfied (Kn > 1), neither the quasi-single-
phase method nor the two-fluid method can be used. In steady-state and circulating
fluidized beds, for example, the distribution of solids in the fluid phase indicates
distinct inhomogeneities. For gas whiskers (plumes) and bubbles in which the solid
mass fraction is very low or even non-existent, the continuum assumption does
not apply if the spatial resolution is insufficient. The continuum hypothesis can be
fulfilled by reducing the grid resolution—however, it leads to poorer resolution of
local inhomogeneities (see Fig. 3.26).
More restrictions on the use of the two-fluid method for dense fluid–solid flows
are due to KTGF, which is only suitable for a specific range of particle velocity
fluctuations as a function of granular temperature. Götz (2006) and Kanther (2003)
studied the Maxwell–Boltzmann distribution of particle velocities in order to make
a statement about the suitability of the two-fluid method for dense fluid–solid
flows. Kanther (2003) and Götz (2006) used the single-particle method to carry
Kn
-8 -6 -4 -2 1 +2 +4
10 10 10 10 10 10
Continuous flow Viscous and free molecular flow

transient flows
Fig. 3.25 Validity of the continuum hypothesis

Δx Δx
Δy
Δy
Fig. 3.26 Fulfilling the continuum hypothesis by reducing the grid resolution
out fluidized bed simulations in which the particle velocities were determined on
the basis of their momentum equations. In many areas of the computational domain,
the results of the Euler–Euler simulations evince considerable deviations from those
obtained through Maxwell’s particle velocity distribution. The maximum deviations
occur in the transition region between the dilute and high loaded phases, in which
partially bimodal distributions may be present—however, these are not included in
the KTGF. The impact of distribution functions on the accuracy of the two-fluid
method is still under research and requires further investigation. For the above-
mentioned reasons, the application of the two-fluid method for computing dense
fluid–solid flows is fraught with numerous uncertain issues—so in these cases
experimental validation of the simulation results is essential.
In general, the use of the two-fluid method is limited to monodisperse multiphase
flows, but the calculation of polydisperse fluid–solid flows is possible in principle.
However, addressing different particle sizes leads to an increase in computational
time and consequently higher computational costs, because each particle size class
must be considered as a separate phase.
On the other hand, with the single-particle method (Euler–Lagrange approach),
the solid phase is regarded as being the disperse phase, i.e., a set of transport
equations is solved for each particle. For both the quasi-single-phase and the two-
fluid method, the single-particle method represents an alternative approach and
becomes more important proportionally with each increase in solid content. This
method was first used for the dynamic analysis of molecular clusters and particle
systems. Using the so-called Splitting Technique proposed by Bird (1976), the
calculation of solids is divided into two consecutive steps: In the first step—the free
flight phase—the simultaneous calculation of all particle trajectories and angular
changes (for a particle time step size) is usually carried out by means of the explicit
Euler method:
Z P
C
xEP . C P / D xEP ./ C wEP ./ d (3.129)

Z P
C
'EP . C P / D 'EP ./ C E P ./ d

˝ (3.130)

The translational velocity wEP and the rotational velocity ˝E P of a particle for
P
the particle time step P are determined based on the forces k FEPk ./ and the
P
moments of force k M E Pk ./ acting on the particle:
Z P
C
wEP . C P / D wEP ./ C bEP ./ d (3.131)

Z P
C
E P . C P / D ˝E P ./ C
˝ aEP ./ d (3.132)

with the translational acceleration

1 XE
bEP ./ D F Pk ./ (3.133)
mP k
and the rotational acceleration of a particle
1 X E
aEP ./ D M Pk ./ : (3.134)
JP k
In the momentum equation (3.133), surface forces are all addressed; these include
drag and pressure forces, electrostatic forces, contact forces, etc., as well as volume
forces which include gravity and buoyancy. In addition to translational movement,
the time change of the rotational movement is calculated for each particle by
means of the momentum conservation equation (3.134). The particle–particle/wall
collisions that are not taken into account in the free flight phase are now calculated
in the second step. The collision process is divided into collision detection and the
collision procedural method, whereby collision detection plays a special role as
regards the efficiency of the algorithm used. The occurrence of a collision event
can be calculated either stochastically or deterministically. In collision detection
by means of a stochastic approach, the collision procedural method can only be
executed using the hard sphere model, whereas deterministic collision detection can
be associated with both hard sphere and soft sphere models. Which approach is
more suitable for a particle–particle/wall collision procedural method depends on
how high or low the average particle velocity is and to what degree the fluid–solid
flow is laden. At low particle velocities, like those found in bubbling fluidized beds,
the hard sphere model causes considerable difficulties in the ascertainment of the
simultaneous multi-collisions of a particle. In contrast to the hard sphere model,
the soft sphere model has the disadvantage that at high particle velocities such as
in spouted fluidized beds, relatively small particle time step sizes must be used,
increasing the computational effort involved. The hard sphere model is suitable for
the description of collisions in dilute fluid–solid flows, while the soft sphere model
is mostly used in the computation of dense multiphase systems. The differentiation
between dense and dilute fluid–solid flows can take place in accordance with various
criteria. One distinguishing feature is the mass flow ratio of solid to fluid, whereby
systems with values greater than 15 (Marcus et al. 1990), 20 (Leva 1959), or 80
(Kunii and Levenspiel 1969) are regarded as being dense flows. Yet another criterion
is the porosity, which describes the ratio of the fluid to the total volume. Porosity
values smaller than 90 % characterize dense multiphase flows. A disperse system
can also be described as dense if the particle–particle interactions are not negligible
in comparison to particle–fluid interactions (Soo 1989). Crowe (1982) denotes dilute
or dense fluid–solid flows based on the influence of particle–particle collisions
on the particle trajectories. In this context, the Stokes number Stk is introduced
(analogous to the Knudsen number); it indicates the ability of particles to follow
the surrounding fluid flow. It is formed from the ratio of the relaxation time P;relax
of the particle to one time scale char which characterizes the fluid flow:
P;relax
Stk D (3.135)
char
The relaxation time P;relax is determined from:
lbrake
P;relax D ˇ ˇ (3.136)
ˇwEP ˇ
ˇ We ˇ obtain the stopping distance lbrake when a particle with an initial velocity
ˇwEP ˇ is discharged into a quiescent fluid and comes to rest after a certain stopping
distance. The stopping distance can be calculated under the assumption of laminar
flow around the particle and is proportional to the particle velocity. The characteris-
tic time is defined as:
l
char D ˇ ˇ (3.137)
ˇ ˇ
ˇwEf ˇ
ˇ ˇ
ˇ ˇ
where ˇwEf ˇ is the average fluid velocity and l is a characteristic length of the flow
system. While in dense fluid–solid flows Stk > 1 (i.e., the particle trajectory deviates
relatively greatly from the flow line in the case of a flow change), Stk < 1 describes
dilute fluid–solid flows in which the particle path line is strongly oriented to the flow
lines.
In summary, it can be stated that the single-particle method is suitable for fluid–
solid flows and in particular for the detailed resolution and investigation of physical
and chemical processes. It should be noted that the advantages of both methods
can be brought to the calculation by coupling the two-fluid method and the single-
particle method in the form of the so-called hybrid method—with this method, the
computational domain is basically divided into two sub-domains. The two-fluid
method is used in the sub-domain in which the continuum hypothesis is fulfilled,
while the single-particle method is used in combination with the soft sphere or hard
sphere model in the remaining domain and on the walls. Although the hybrid method
has been realized by several authors (Kanther 2003; Grüner 2004), it is unsuitable
for dense fluid–solid flows due to its inhomogeneous distribution of solids.
Collision Detection Models
In the simulation of fluid–solid flows, collision detection plays a crucial role in

terms of computational complexity. The following section discusses the stochastic
and deterministic detection methods.
Stochastic Collision Detection Models
Today’s stochastic collision models represent the most important method for
the description of particle–particle/wall collisions—thanks to their high level of
efficiency, they so far offer the only way to numerically manage practice-relevant
fluid–solid flows using single-particle methods. Due to the stochastic nature of the
collision detection, these models are often summarized as the so-called Monte-
Carlo methods. The original stochastic collision detection model originated with
O’Rourke (1981), who calculated the probability of collision for each particle
pair in the grid cell using a Poisson distribution, where the computational effort
is proportional to the square of the number of particles (O.N/2 ). In contrast, the
model by Oesterle and Petitjean (1993), extended by Sommerfeld (1996), evinces
a linear dependence (O.N/). The basic idea of the latter model is based on the
sequential determination of the particle trajectories. Here sequential means that the
movement of the individual particles remains unaffected by the presence of the
remaining particles. Nevertheless, information should also be included about the
other particles in order to calculate collisions between particles. To this end, mean
values of the required variables are calculated, such as particle velocities or particle
concentrations and the standard deviations of certain variables in each grid cell. This
local statistical data now forms the basis for creating a virtual collision partner, the
properties of which are given by the local mean values in the vicinity of the real
particle. The determination of the probability of a collision occurrence between the
currently considered particles and the virtual particle is derived from the data of the
particle collective. Whether or not a collision event subsequently occurs is decided
by a random number. When a collision is detected, the subsequent deterministic
collision procedural method uses the hard sphere model, utilizing the properties
of the real and of the virtually generated particles. The information thus gained
about the velocity of the real particle is stored in memory and the virtual particle
is eliminated. If no collision takes place, the velocity of the real particle remains
unchanged. The major disadvantage of the collision detection model proposed by
Oesterle and Petitjean (1993) is that the conservation of the particle’s kinetic energy
cannot be guaranteed, even in the case of fully elastic collisions. Also the model
expansion by Sommerfeld (1996), which addresses local velocity fluctuations using
a partial correlation of the velocity fluctuations of neighboring particles, could not
even eliminate this flaw (Hußmann 2008).
The most effective and accurate stochastic collision detection method is the
modified Nanbu Babovsky method (Nanbu 1980; Babovsky 1989). It is derived
from the original Nanbu model for the prediction of molecule collisions in rarefied
(dilute) gas flows and from the approximation of the solution of the Boltzmann
equation. Like the model by Oesterle and Petitjean (1993), the computational
complexity of the Nanbu Babovsky model is linearly proportional to the number
of particles, but it is also energy-conserving in collisions. It is presumed that the
calculation of the probability of collision heavily influences the accuracy of the
simulation results and the efficiency of collision detection. Since stochastic collision
detection models do not limit the particle volume in the balance volume, however,
unrealistic effects may occur, especially in dense multiphase flows, such as solid
volume fractions greater than unity. As a result, stochastic collision detection models
are used mainly for dilute fluid–solid flows (Götz 2006).
Deterministic Collision Detection Models
While the selection of the collision partners in stochastic collision detection models
is carried out by a random number, the deterministic methods involve the checking
of each particle for a possible collision with another particle or with the wall after
the free flight phase. Compared to stochastic collision models, the deterministic
models provide users with the ability to select either an adaptive or a constant
particle time step size (see Fig. 3.24), the use of which makes collision detection
more accurate. Here the particle time step size is adjusted during the course of
the simulation in such a way that no collision event takes place between and
C P —a particle can only collide with another particle or with the wall at
the point in time C P . The calculation of the particle time step size can be
carried out by specifying the intersections of all the particle trajectories with one
another and with the wall (see Sect. 3.6.6). This event-oriented method was first
proposed by Hoomans et al. (1996). It is mainly characterized by a high degree of
accuracy, since the collision partners and the collision time are exactly specified. In
the event-oriented method, a collision might only occur when the possible collision
partners move towards one another, i.e., the scalar product of the relative velocity
wEPij D wEPi wEPj and the position vector rEij D rEi rEj takes on a negative value
(see Fig. 3.27). The state of motion of the particles is determined by means of the
hard sphere method after a collision has occurred (see Eq. (3.141) and Eq. (3.142)).
The particle position and rotation angle are then calculated by means of the single-
wPij
wPj
Particle i
wPij Particle i
wPj wPi
wPj
wPi
rij rij
y y wPj
ri ri
rj rj
Particle j
x x Particle j
rij wPij > 0: Collission not possible rij wPij< 0: Collision possible
Fig. 3.27 Necessary condition for the occurrence of a collision in the event-oriented method
(a) (b) Particle i

Particle j
rPj rPi
n
rPi
n
Particle i Wall
Fig. 3.28 (a) Particle–particle and (b) particle–wall collision in the soft sphere model (DEM)
particle method (see Eq. (3.129) and Eq. (3.130)). Event-oriented methods can be
used efficiently, particularly in dilute fluid–solid flows, in which the mean free
path length of the particles is relatively large, resulting in large particle time step
sizes. In contrast, dense multiphase flows cannot achieve the efficiency advantages
that exist in dilute systems, because of the smaller mean free path lengths of the
particles—and frequent collision events per time unit as a result. Although the
variable particle time step size enables a more accurate picture of the physical
processes in comparison with the constant particle time step size, it does require
a significant programming effort during the implementation phase. The use of
variable particle time step sizes with parallelized algorithms generally leads to
asynchronisms between the computational nodes—and consequently to a loss of
efficiency.
In deterministic collision detection with a constant time step size, the particles
can penetrate one another or the wall after the free flight phase (see Fig. 3.28).
Contact forces result from the overlap. These forces lead to changes in the particles’
velocity and are dependent on the depth of penetration • involved. This mode
of description was first introduced by Cundall (1979) and is frequently described

in relevant literature as a discrete element method (DEM). This method is also
known as a soft sphere model, due to the penetrability of the particles and the wall.
Although DEM is mainly credited to Cundall (1979), Tsuji et al. (1991) and Tsuji
et al. (1993) are also often cited regarding the use of DEM for plug flows and bubble
fluidized beds.
Collision detection in DEM is carried out by checking each particle for collision
events with other particles or the wall. A contact occurs when the distance between
both particle centers or the distance between the particle center and the wall surface
is less than the sum of the two radii or less than the particle radius rP .
When selecting the size of the constant particle time step, note that it must also
be small enough to ensure that the essential physical processes are time-resolved
(see Sects. 3.6.4 and 3.6.6). The computation time for ascertaining the deterministic
collision detection models with constant or variable particle time step sizes—
without previous optimization of the algorithm—is quadratically proportional to the
number of particles involved (O.N/2 ). Optimization measures related to collision
detection are therefore required, especially for the simulation of dense multiphase
flows.
Collision Procedural Models
After collision detection, the subsequent collision procedural method can take place
with both the hard and the soft sphere models depending on the collision detection
model used—this is described in detail in the next section.
Hard Sphere Model
If a collision is stochastically detected with a constant particle time step size or

deterministically detected with an adaptive particle time step size, the collision
procedural method can be carried out using the hard sphere model, in which only
binary collisions are addressed. The hard sphere model is based on homogeneous
spherical particles which collide at only one point of contact. The interactive forces
which occur between the particles are treated impulsive, i.e., only one momentum
exchange takes place during a collision. The states of motion of the respective
particles are updated by solving the conservation equations for momentum, angular
momentum, and energy—here the collision is regarded as a time-independent event.
The first hard sphere model was used by Campbell and Brennen (1985) for the
calculation of granular systems and has since been used to study a variety of
complex disperse multiphase flows.
The models described here for collision procedural methods are based on the
hard sphere model of Hoomans et al. (1996) and Sommerfeld (1996). In Fig. 3.29,
the coordinate system of the hard sphere model is shown for the collision of two
particles i and j with the radii rPi and rPj . The variables wEP.i;j/ , mP.i;j/ , rE.i;j/ , and
(a) (b) rPi

rPj
ri rj
Particle i
Ω Pj Particle j Ω Pi
wPi
wPj wPi
rj
y nij y ri t iWa
t ij Ω Pi
ri niWa Wall
Particle i
x rPi x
Fig. 3.29 (a) Particle–particle and (b) particle–wall collision in the hard sphere model
˝E P.i;j/ describe the translational velocity, mass, position vector, and the rotational
velocity of the particles i and j. Determining the state of motion of a particle caused
by a particle–wall collision is based on the conditions that the wall has an infinite
radius and the value of the translational and rotational speeds is zero.
The relative velocity at the contact point wEPij —addressing the differences in
velocity of the particle centers and of the two rotational speeds around the relevant
particle centers—is calculated as follows:

wEPij D wEPi wEPj C rPi ˝E Pi C rPj ˝E Pj nEij (3.138)
The normal unit vector nEij —the origin of which is located at the point of contact
between the two particles—is oriented from the center of the particle j to the center
of the particle i and is defined as follows:
rEi rEj
nEij D ˇ ˇ (3.139)
ˇrEi rEj ˇ
The tangential unit vector tEij is derived from the relative velocity before the
.0/
collision wEPij and the normal unit vector as follows:

.0/ .0/
wEPij nEij wEPij nEij
tEij D ˇ ˇ (3.140)
ˇ .0/ .0/ ˇ
ˇwEPij nEij wEPij nEij ˇ
By using the second and third Newtonian axiom we obtain the translational and
rotational velocities of the collision partners from the following equations:
.0/ IEPij
wEPi D wEPi C
mPi
(3.141)
.0/ rPi nEij IEPij
˝E Pi D ˝E Pi C
JPi
.0/ IEPij
wEPj D wEPj
mPj
(3.142)
.0/ rPj nEij IEPij
˝E Pj D ˝E Pj C
JPj
where JP is the mass inertia moment, IEPij is the momentum vector of the particle,
and the superscript index (0) represents the situation before the collision.
E
The transition from Eq. (3.141) and Eq. (3.142) as per the relationship .nE I/
E
nE D I n. E
E I n/
E and after insertion into Eq. (3.138) leads to:

7IEPij 5nEij IEPij nEij
.0/
wEPij wEPij D (3.143)
2mPij
with the reduced mass of the colliding particles:

1
1 1
mPij D C (3.144)
mPi mPj
and the mass inertia moment for spherical particles:
2
JP D mP rP2 (3.145)
5
In the case of particle–wall collisions, the mass of the particle j (i.e., the wall) is
assumed to be infinitely large and mPij D mPi therefore applies. In order to determine
the translational and rotational velocities after the collision, the momentum vector
must be known, but this requires an exact description of the physics of collision. A
large number of collisions, typically 106 to 109 collisions per particle time step size
is used for the simulation of fluid–solid flows. The physical laws of the collision
can be simplified to a certain degree in order to reduce computational time without
significantly affecting the accuracy of the collision calculation. Three parameters

are introduced to close the simplified set of equations:
The restitution coefficient (collision coefficient) in the normal direction is

.0/
wEPij nEij D en wEPij nEij 0 en 1 (3.146)
and in the tangential direction:

.0/
wEPij tEij D ˇ t wEPij tEij 0 ˇt 1 (3.147)
The dynamic friction coefficient is defined as:

ˇ ˇ
ˇ ˇ
ˇnEij IEPij ˇ D dyn nEPij IEPij dyn 0 (3.148)
The combination of Eqs. (3.143) and Gl. (3.146) leads to the normal component
of the momentum vector:

.0/
n
IPij D .1 C en / mPij wEPij nEij (3.149)
As regards the tangential component of the momentum vector, we distinguish

between two types of collision, namely adhesive collisions and sliding collisions,
whereby the differentiation between adhesive and sliding friction is carried out via
the Coulomb friction law. By inserting Eq. (3.147) and Gl. (3.148) into Eq. (3.143),
the momentum vector in the tangential direction can be determined in accordance
with the following threshold function:
8
ˆ 2 .0/
ˆ
ˆ 1 C ˇ t
m wE E
t ; where dyn IPij
n
c
ˆ Pij ij
<„ 7
Pij
ˆ ƒ‚ …
t
IPij D Adhesive collision (3.150)
ˆ
ˆ
ˆ „
dyn IPij ; where dyn IPij <c
n n
ˆ
:̂ ƒ‚ …
Sliding collision
with the condition

2
.0/
cD 1 C ˇ t mPij wEPij tEij :
7
The momentum vector is determined by adding the normal and tangential
components together:
IEPij D IPij
n t E
nEij C IPij tij (3.151)
Now the particle–particle/wall momentum vector can be calculated using the

known collision parameters en , ˇ t , dyn and the relative velocity between the
.0/
collision partners before the collision occurs wEPij :
8 h i
<mPij .1 C en / wE.0/ nEij nEij c tEij ; where dyn I n c
IEPij
Pij Pij
D (3.152)
:mPij .1 C en / wE.0/ nEij dyn tEij nEij ; where dyn I n < c
Pij Pij
The collision-induced dissipation of the kinetic energy is addressed by the

restitution and friction coefficients. By using IEPij in Eq. (3.141) and Eq. (3.142), the
translational and rotational velocities of the colliding partners after the collision
can be determined. Equations (3.129) and (3.130) are used to determine the new
particle positions and the new rotation angles. To do this, the particle time step size
P must be known. The calculation of the particle time step size is discussed in
detail in Sect. 3.6.6. Figure 3.62 shows a flowchart for calculating a fluid–solid flow
using the single-particle method in combination with the hard sphere model and
deterministic collision detection.
Soft Sphere Model
The basic idea of the soft sphere model is fundamentally simple—because in this
case the trajectory of each particle in the system is calculated using Newton’s second
law and kinematic relationships, taking into account all the relevant acting forces.
Typical forces here are gravity, drag, the contact force caused by collisions and
adhesive forces. In the case of particle shapes in 2D/3D, we restrict ourselves to
circles or spheres for simplicity’s sake—but the structure of more complex particle
geometries can be achieved by combining circles and spheres into particle clusters.
One key advantage of DEM lies in the examination of concurrent collision
events of one single particle with several collision partners. If simultaneous multiple
collisions occur, the resulting contact force is the sum of the individual collision
forces. Compared to the Euler–Euler model, one positive benefit of the Euler–
Lagrange model (used with DEM) is the fact that polydisperse systems can also
be calculated with relatively little additional effort. In the case of the Euler–Euler
model, each particle size class is considered as a separate phase and must therefore
be taken into account by means of additional conservation equations. Regardless
of particle size distribution, a set of balance equations is generally solved for each
particle with DEM.
The contact force (to which the particle in question is subject during the
collision) is modeled on the basis of a mechanical analog, such as a damper-
spring-slider model system. In this case, the dissipation of kinetic energy is also
taken into account. The contact forces which consist of normal and tangential
components are re-determined in each particle time step. We use the single-particle
method to determine the translational and rotational acceleration of the particle (see
Eqs. (3.133) and (3.134)), taking the contact forces and the other surface and volume
forces into consideration. We obtain the translational and rotational velocities of
the particles by means of time integration of the corresponding equations (see
Eqs. (3.131) and (3.132)). The particle trajectories and the angular changes can then
be calculated from the time integration of the latter two equations.
In the simulation of fluid–solid flows, DEM also has a major advantage—detailed
information on dynamic system behavior is available through the positional tracking
of each particle. On the other side of the coin, the analysis of the particles as
discrete elements involves a considerable amount of computational effort. The use
of more efficient approaches (only introduced in recent years) not only reduces
computational time, but it also enables the calculation of dense multiphase flows
with acceptable simulation time and realistic results. Some important methods are
listed and explained below:
• Multi-grid method: The calculation of the physical variables of the continuous
phase in each fluid cell is carried out by applying an iterative method to
the discretized conservation equations. In a 1D case, the number of iterations
required for a converged solution is linearly dependent on the number of nodes.
Almost all iterative solution methods converge on finer grids with a higher
degree of accuracy, but they require considerably more computational time. It
is therefore advisable to first use a coarse grid to generate a starting solution for
the fine grid—this will not only reduce the computational effort, but it will also
retain the higher degree of accuracy of the fine grid. This procedure—known
in the relevant literature as the Multi-grid method—has become more and more
important in the last ten years, simply because it solves the transport equations
very efficiently (Ferziger and Perić 2005). The multi-grid method, however,
requires the different grid planes to be geometrically arranged with one another—
a fine grid and several increasingly coarse grids are used, whereby the individual
grid planes are interleaved with one another (see Fig. 3.30). By combining a
plane’s neighboring cells, we obtain a coarsely structured grid for the next higher
plane. The first coarse grid plane is thus created from the previously generated
fine grid and the following coarse grid is created from the previous levels. The
F1 F1
F2
F1 F1 F1: Fine fluid cells of the first fluid grid plane
F3
F2 F2 F2: Coarse fluid cells of the second fluid grid plane
F4
F3: Coarse fluid cells of the third fluid grid plane
F3 F3 F4: Coarse fluid cells of the fourth fluid grid plane
Fig. 3.30 Multi-grid method with four fluid grid planes

(a) (b)
f
Fluid cell particle cell

w f ,p
F5 F6 F7 F8 (c)
P1 P2 Particle cell fluid cells
F1 F2 F3 F4
wP , f
Center of the fluid cell

f,P2
f,Pn
f,P1
Center of the particle cell
x Particle
Fig. 3.31 Data exchange between fluid and particle cells
grid resolution ratios of two successive grid planes can be varied using grid
factors.
• Average particle grid: For reasons of numerical simplification, both the physical
values of the solid and the fluid phases are determined in one common grid.
However, this presupposes that the dimensions of the largest particle must be
smaller than those of the smallest grid cell. By introducing an additional coarse
grid—the so-called Average Particle Grid—the resolution of the existing fluid
grid can be varied, regardless of particle scale. Since the average particle cell
contains several fluid cells, the fluid cells must be assigned to the corresponding
particle cells. This now enables the transfer of the fluid variables onto the particle
grid through averaging (see Fig. 3.31b). The pressure and velocity gradients
of the fluid can be calculated in the particle cells—and we can use these
gradients to determine the fluid–particle interaction forces and moments of force
(see Fig. 3.31a). The translational and rotational velocities of the particles and
their new positions are derived from the momentum and angular momentum
conservation equations. The porosity "P is then determined by dividing the total
volume of the particles in a particle cell by the volume of the particle cell. The
average particle velocity wEP and porosity "f D 1 "P in a cell are transferred
by means of interpolation to the fluid cells to which they are assigned (see
Fig. 3.31c) and the conservation equations of the fluid phase are now solved (see
Sect. 3.6.5).
• Advanced algorithms for collision detection: In terms of efficiency and accuracy,
collision detection is crucial; it is indirectly given between particles by the
distances between the relevant particles. The standard algorithm for distance
calculation goes through all the combinations of pairs, regardless of their relative
distances. This means that in each particle time step, even particle distances
(and consequently contact variations) that are obviously impossible are also
determined. With the particle search grid, the problem area is divided into finite
cells containing the particles which are present there. As a result of the particle
search grid, a particle can only come into contact with particles of its own cell or
with those of its immediate neighboring cells. Disregarding any collisions with
particles of more remote cells thus reduces computational complexity and costs.
The particle search grid is a virtual grid and it is independent of the fluid and
average particle grid. However, the use of the particle search grid requires that
the particles are assigned to the particle search grid cells and that the generated
list is updated after every time step (see Sect. 3.6.4).
• Parallelization: Due to the associated acceleration, the parallel calculation of a
computational domain on several processors is extremely important. Here we
must divide the problem domain into several blocks, within which the solutions
for the Navier–Stokes equations, the pressure correction equation, the energy
conservation equation, the particle trajectories, and the species transport equa-
tions can then be determined. The procedural method for the solid phase is carried
out (like the calculation of the fluid phase) in the predefined sub-domains—but
each processor manages only those particles which are in its assigned sub-
domain. A particle may leave the sub-domain at the domain boundaries and
either enter the neighboring sub-domain or collide with particles of other sub-
domains at the boundary. Communication between the computational domains
and consequently the processors is guaranteed by a Message Passing Interface
(MPI), which exchanges messages between the distributed computers during
parallel calculations. In order to estimate the dependence of the computational
costs on the number of processors, Alobaid et al. (2010) performed calculations
for a laboratory-scale fluidized bed, for which he used 25000 identical glass
beads with a diameter of 2.5 mm and a density of 2500kg/m3 .
In Fig. 3.32 we can see that the computational time per time step initially
decreases as the number of processors increases. This is because fewer calcu-
lations per core have to be performed, thanks to the smaller blocks. True, the
data transfer procedures mean that the computational effort comprises a relatively
large proportion of the total computation time—even with a smaller number of
Average calculation time
300
per time step [s]
250
200
150
100
50
1 3 5 7 9 11 13 15 17 19
No. of computational domains (processors) [-]
Fig. 3.32 Computational time when varying the number of computational domains according to
Alobaid et al. (2010)
processors—but parallelization still leads to an acceleration of the simulation.

Nevertheless, it is apparent that the computational effort for the data exchange
between the sub-domains increases with an increasing number of processors—
and the average computing time required is not inversely proportional to the
number of processors. Regarding the number of processors used, the domain in
which the average computation time is not further reduced but remains at a nearly
constant level extends over a relatively large number of processor cores. Breaking
down the computational domain further leads to an increase in computational
time and consequently to more costs. Note that parallel computation depends
critically on the geometry of the problem. Therefore, the obtained result is related
to this case and cannot transfer to other applications with different boundary
conditions.
• Variation of the solid spring stiffness: Since the inverse value of the particle
time step size (increments) is exponentially dependent on the spring constant,
the selection of a smaller spring constant enables the use of larger particle time
step sizes. Although this simple option does accelerate the simulation, but it can
result in unrealistic penetrations of the collision partners at very high relative
velocities. The unphysical overlap leads to shrinkage of the entire solid volume.
Here the penetrated particles can separate themselves from one another during
the course of the calculation. A complete penetration in particle–wall collisions
produces the most serious effects, as the particles leave the computational domain
and are no longer available for subsequent particle time steps—so the number of
particles decreases continuously during the simulation. This unrealistic particle
behavior is referred to as the soft sphere effect (see Fig. 3.33), discussed in detail
in Sect. 3.6.6.
rPi rPi rPi

rPj rPj
wPi wPj wPi wPj
wPi
rPi
wPi
wPj wPi wPj
wPi
Collision of two particles Collision of two particles Collision of a particle
with opposite flight with the same flight with a wall
directions direction
Fig. 3.33 Soft sphere effect

3.6.3 Momentum and Angular Momentum Conservation

Equations
For the mathematical description of particles in a flow field, we start with Lagrange
coordinates that relate to the particle centers. The change in the state of motion of a
single particle is due to the forces FEPk and moments of force M E Pk acting upon it:
dwEP 1 XE
D F Pk (3.153)
d mP k
d˝E P 1 X E
D M Pk (3.154)
d JP k
The forces acting on a particle can be put together as follows:
FEP;compl D FEP;Vo C FEP;O (3.155)

„ƒ‚… „ƒ‚…
Volume forces Surface forces
with the volume forces,
FEP;Vo D FEP;grav C FEP;bouy C FEP;el C FEP;mag

„ ƒ‚ …
Long-range forces between the particles
and the surface forces,
FEP;O D FEP;drag C FEP;Bas C FEP;Saf C FEP;pr C FEP;Rm C FEP;Mag

„ ƒ‚ …
Fluid-particle interaction forces FEf !P
C FEnP;Cont C FEtP;Cont C FEP;Van C FEP;Elst C FEP;Adh;f C FEP;Adh;s

„ ƒ‚ … „ ƒ‚ … „ ƒ‚ …
No physical links With physical links
Contact forces FEP;Cont
„ ƒ‚ …
Adhesive forces FEP;Adh
„ ƒ‚ …
Short-range forces between the particles
The total moment of force acting on a particle is calculated from:
E P;compl D
M ME tP;Cont C E rP;Cont
M C ME f !P
„ ƒ‚ … „ ƒ‚ … „ƒ‚…
Tangential contact moment Rolling friction moment Fluid-particle
„ ƒ‚ … interaction moments of force
moments of force between the particles
due to short-range forces
(3.156)
Particle j Ω Pj
wPj
wPi wPk
FP,bouy,i
t
FP,Cont,ij n
Ω Pk
FP,Cont,ij
wPn
FP,Van,in FP,Adh,f,ik
Ω Pi
FP,grav,i Particle k
Ω Pn FP,Elst,in
2l
FP,drag,i Particle i
Particle n
Fig. 3.34 Volume and surface forces acting on the particle
The forces are divided into volume and surface forces, some of which are shown
in Fig. 3.34. While volume forces like gravity, buoyancy, electrical, and magnetic
forces act on all the matter of a body, surface forces act on the surface of a body—
and these forces include drag, Bassett, Saffmann, pressure, radiometer, Magnus,
contact forces, and adhesive forces without physical links (Van der Waals force
and electrostatic force), plus adhesive forces with physical links (liquid and solid
bridges). Particle rotation can occur—this is either caused by a collision with
another particle or a wall, or by an actual velocity gradient in the flow field.
Depending on the application, it is usual to disregard certain forces or moments
of force in Eqs. (3.155) and (3.156) as a result of their subordinate importance.
Volume forces, surface forces, and moments of force are described in detail in
the following sections.
Volume Forces
Volume forces also known as body forces or field forces are long-range forces—
they are produced by an external field (gravity field, magnetic field, and electrical
field) and act independently of the current flow configuration on the particles.
Volume forces decrease with the square of the distance, apart from those in the
immediate vicinity of the bodies. Volume forces include weight, buoyancy, electric
and magnetic forces. The gravity FEP;grav is obtained from the product of mass
and gravitational acceleration. Buoyancy FEP;bouy occurs in liquids and gases and
is directly inverse to the force of gravity. The electric force FEP;el is obtained from
the product of the charge and the electric field strength. The magnetic force FEP;mag ,
also known as the Lorentz force, describes the force exerted by an electromagnetic
field on a moving electric charge.
Surface Forces
Where surface forces are concerned, we differentiate between forces which act on
the particle from the fluid (fluid–particle interaction forces FEf !P ) and those which
are created as a result of particle–particle interactions (FEP;Cont , FEP;Adh ).
Fluid–Particle Interaction Forces
The forces generated in fluid–particle interaction can cause abrupt changes in

particle trajectories and their rotation angles. In order to determine the phase
interaction forces analytically, intensive effort is required. The inclusion of the
particles as a disperse phase using DEM gives us the option of a more accurate
calculation of the fluid-to-particle interaction forces. A common way of describing
this complex behavior is to describe particle motion as a superposition of four simple
forms of motion (see Fig. 3.35):
1. Particle motion with constant velocity in an isotropic (i.e., non-directional) flow
field: In a fluid–solid flow, particle velocity generally differs from the fluid
velocity. The slip rate results in uneven distributions of pressure and stress on the
particle surface. The force caused by this is known as resistance FEP;drag and acts
inversely to the direction of the particle velocity. In most cases, it represents the
dominant force on a particle in a fluid–solids flow. The drag force is composed of
the two forces resulting from body resistance and friction resistance—and these
depend very much on the surface structure of the particle.
2. Particle acceleration or deceleration in an isotropic flow field: During accelera-
tion or deceleration of the particle, the fluid surrounding it is entrained (at the
phase boundary) and also accelerated or decelerated, resulting in a further inertia
mass, viz. the so-called virtual mass. The force FEP;Bas produced by the virtual
mass is known as the Basset force and acts inversely to the gradient of the particle
velocity.
3. Particle motion at a constant velocity in a non-uniform flow field: If velocity,
pressure, or temperature gradients occur in the flow field, additional forces also
arise—and these—correlated with the gradients—can be just as important as drag
force:
• If a particle moves at a constant velocity near the wall, or in a shear flow,
the velocity gradient causes an uneven distribution of pressure on the particle
surface. As a result, a negative pressure (vacuum) is created on the side of
the particle which is subject to the faster flow—and the particle moves in this
y
wf wf
FP,Bas
wP wP
FP,drag FP,Bas
x
wf / y = 0 wf / y = 0
wf - wP 0 wP / x 0
Drag force Basset force
y
wWa wf
FP,Mag
FP,Saf wf,o P
wf + PrP
wf wP
wf - P rP
wf,u
x
wf / y 0 wf / y = 0
wP / x = 0 P = const.
Saffman force Magnus force
Fig. 3.35 Representation of fluid–particle interaction forces
direction. The acting shear force FEP;Saf was studied by Saffman—and it has
since been known as the Saffman force.
• If a particle moves at a constant velocity in a flow field that is subject to
pressure gradients, a compressive force FEP;pr —which acts inversely to the
pressure gradient—acts on the particle surface.
• If a particle moves at a constant velocity in a flow field in which fluid
temperature gradients exist, or in a flow field that is irradiated by a non-
uniform light source, the so-called radiometric force FEP;Rm is created—and
this force acts inversely to the temperature gradient.
4. Particle rotation at a constant angular velocity in an isotropic flow field: In this
case, the self-rotation of the particle causes different relative velocities between
the locally differing velocities of the particle surface and the constant approach
velocity of the fluid. This results in a pressure gradient on the particle surface,
leading in turn to the diversion of the particle in the direction of the higher relative
speed. This phenomenon is known as the Magnus effect—the associated lateral

force FEP;Mag is described as the Magnus force.
For more information on calculating fluid–particle interaction forces, please refer
to Sect. 2.7.2 and Görner (1991), Fan and Zhu (1998), and Paschedag (2004).
Short-Range Forces Between Particles
Short-range forces such as adhesive and contact forces also influence particle
motions. These forces act between particles and particles and walls. These contact
forces must be taken into account due to particle–particle/wall collisions that are
particularly relevant in dense multiphase flows and especially in fluidized beds.
These are described in detail in the next section.
Contact Force
The resulting contact force is modeled by a spring-damper-slider system. By way

of example, this will be illustrated here by a particle–particle collision calculation.
Figure 3.36 shows the collision between the two spherical particles i and j with
the position vectors rEi and rEj , radii rPi and rPj , masses mPi and mPj , translational
and rotational velocity vectors wEPi and wEPj and ˝ E Pi and ˝E Pj , respectively. The
determination of the contact force resulting from a particle–wall collision is carried
out in the same way, but with the assumption that the wall has an infinite radius and
that the amount of translational and rotational velocity is zero.
Contactˇ between ˇ two particles is detected as a collision event as soon as the
distance ˇrEi rEj ˇ is less than the sum of the radii of both particles. As in the hard
sphere model, we obtain the normal unit vector nEij and the tangential unit vector
(a) (b)
t
n
rPj Particle j rP,i
A
Particle i
Ω Pj
nij Ω Pi
wPj wPi wPi
t ij
rj Ω Pi y n
y B
ri ri
Particle i t iWa Wall
rPi niWa
x x
Fig. 3.36 (a) force created by a particle–particle and (b) a particle–wall collision
tEij at the contact point, as per Eq. (3.139) and Eq. (3.140). Taking into account the
differential velocity of the two particle centers and the two rotational velocities
around the respective particle centers, we obtain the relative velocity at the contact
point from:
wEPij D wEnPij C wEtPij (3.157)
with the normal fraction wEnPij and the tangential fraction wEtPij :
ˇ ˇ
wEnPij D nEij nEij wEPij D nEij nEij wEPi wEPj D ˇwEnPij ˇ nEij
ˇ ˇ (3.158)
wEtPij D wEPi wEPj C rPi ˝E Pi C rPj ˝E Pj nEij wEnPij D ˇwEtPij ˇ tEij
In contrast to the hard sphere model, the contact point is not represented by
a point in the soft sphere model, but as a surface in 3D and as a line in 2D.
This transition range between the two particles—which corresponds to a physical
deformation—is characterized by the normal penetration depth •n and the tangential
penetration depth •t , which is required for determining the frictional force:
ˇ ˇ
•n D rPi C rPj ˇrEi rEj ˇ (3.159)
The tangential penetration depth cannot be explicitly calculated from the particle
positions—it must be calculated from the time integration of the tangential relative
velocity at the contact point:
Z
ˇ t ˇ
• D
t ˇwE ˇ d (3.160)
Pij
0
The distribution of the contact force on the transitional surface can be broken
down into normal and tangential components. With the known contact force
distribution on the contact surface, we can determine the resulting contact force and
the moment of force. However, the determination of the contact force distribution
proves to be very complex and time consuming, since it depends on a variety of
geometric and physical factors—these factors include the particle’s shape, material
properties, and states of motion. This is why simplified models are used to calculate
the forces and moments of force resulting from collisions in fluid–solid flows. The
mechanical equivalent model to determine the contact force is based on the well-
known Voigt–Kelvin model, which describes the visco-elastic and time-dependent
behavior of the collision. The Voigt–Kelvin model is made up of a Hook’s spring and
a Newtonian damper connected in parallel. The spring describes the purely elastic
collision, i.e., the reversible deformation, while the damper represents the time-
dependent, irreversible deformation. Since only the normal contact force can be
shown in the Voigt–Kelvin model, a sliding element must also be integrated in order
Sliding element dyn
t ktP Damper n
P,Da P,Da
Tangential Normal
contact force contact force
n
Spring k P
Particle i Particle j
Fig. 3.37 Mechanical analog on to model the contact force as per the expanded Voigt–Kelvin
model
to determine the tangential contact force (see Fig. 3.37). With this equivalent model,
the collision can be presumed to be either elastic or inelastic. An elastic collision
is characterized in that the sums of the kinetic energies of the collision partners are
the same before and after the collision—and neither damping forces nor frictional
forces occur. In the case of an inelastic collision, however, the sum of the kinetic
energies is reduced relative to its initial value, since a fraction thereof is converted
into internal energy or sound. In this case, the dissipation of the kinetic energy is
modeled by damping and sliding elements. In order to accelerate a particle from
a standstill, the adhesive friction between it and its contact partners must first be
overcome. Adhesive friction is modeled in the Voigt–Kelvin model by means of the
damping element, while addressing the sliding friction that occurs in the presence
of a relative velocity is carried out by the sliding element dyn .
We obtain the resultant contact force acting on the particle i by adding all the
collision forces which act simultaneously between the particle and other particles
and walls:
X
kDN
FEP;Cont;compl;i D FEnP;Cont;ik C FEtP;Cont;ik (3.161)
kD1
k¤i
The index N gives the number of collision partners in contact with particle i.
Normal Contact Force
The normal contact force (based on the Voigt–Kelvin model) is derived from the sum
of the elastic spring force and the damping force—it is described by the differential
equation of the spring-damper system as follows:
dwEnPij
FEnP;Cont;ij D mPij D kPn .•n /a nEij nP;Da wEnPij (3.162)
d „ ƒ‚ … „ ƒ‚ …
FEnP;Spring FEnP;Da
where kPn represents the spring stiffness and nP;Da the damping parameter in
the normal direction. We can realize several spring contact models by varying the
exponent a in Eq. (3.162). The linear approach (a D 1) by Hooke, also used by
Cundall (1979) in his DEM model, evinces a satisfactory degree of accuracy in
most applications. In contrast, non-linear approaches (a ¤ 1), as suggested by
Maw et al. (1976) and Hertz (1982), improve the accuracy of the force curve—
these do, however, lead to a higher degree of computational complexity, because
the geometrical and physical property changes of the colliding particles during the
collision have to be taken into account. Various approaches based on the Hertz
contact theory have been developed to calculate the normal contact force and—
in contrast to the Hertz contact theory—these approaches take elastic and inelastic
collisions into account. In their non-linear visco-elastic models, Tsuji et al. (1991)
and Lee and Herrmann (1993c) specified the value of 1.5 for the exponent a. The
kPn and nP;Da variables must first be determined in order to ascertain the normal
contact force. Since the damping parameter is derived from the spring stiffness, the
spring constant must first be calculated. The spring constant kPn (used for non-linear
approaches with the Hertz theory), determined from the particle radii rPi and rPj ,
Poisson’s numbers (transverse deformation numbers) q;Pi and q;Pj , and the shear
moduli GPi and GPi of the two particles, is now obtained from:
0 11:5
B C
B 1 C
kPn B
D Bs C (3.163)
2 C
@ 3 9 rPi C rPj 1 q;Pi 1 q;Pj A
C
64 rPi rPj GPi GPj
The shear modulus (which describes the linear elastic deformation of a body
caused by shear stress) and Poisson’s number (which enables the calculation of the
transverse contraction of the body) represent material characteristics and can be
experimentally determined by means of a flexural or tensile test. Typical values
for the shear moduli and Poisson’s ratios for different materials are specified in
Table 3.3 as per Gerhartz (2000).
In order to determine the spring constant for linear approaches, we require fewer
variables which describe the real mechanical particle characteristics. In Hooke’s
approach, where a linear dependency exists between the spring force and the
Table 3.3 Shear moduli and Material Shear modulus ŒGPa Poisson’s number Œ
Poisson’s numbers of various
materials (Gerhartz 2000) Aluminum 26 0.34
Glass 31 0.17
Iron 80 0.29
Alumina 153 0.23
penetration depth, the spring constant kPn is determined from the maximum normal
contact force FEnP;Cont;max and the maximum normal penetration depth •nmax :
ˇ ˇ
ˇ En ˇ
ˇF P;Cont;max ˇ
kPn D (3.164)
•nmax
If we can estimate the maximum relative velocity between the colliding partners,
we can then calculate the occurring maximum normal contact force and the
maximum normal penetration depth. According to Di Renzo and Maio (2004), the
required maximum values can be determined through the use of a complex, non-
linear model. The resulting spring constant lies within the range from 105 to 107
N/m and is highly dependent on the material pairings. A spring constant of a higher
order of magnitude, however, requires a very small particle time step size, one which
can hardly be realized with the computing power available today. The particle time
0:5
step size P kPn can be increased by selecting a smaller spring constant.
Previous numerical DEM studies performed by Tsuji et al. (1993) showed that
varying the spring constant over several orders of magnitude has only a slight impact
on the final result. Tsuji et al. (1993) therefore recommended a spring stiffness of
800 N/m and this was subsequently used by many authors. However, Di Renzo
and Maio (2004) ascertained that the proposed value (800 N/m) can cause normal
penetration depths that are equivalent to the particle diameter multiplied by up to 74
times. The result is that today we find spring constants being used in practice that are
two to three orders of magnitude smaller than those proposed by Di Renzo and Maio
(2004). For further information on the calculation of the critical spring constant,
please refer to Sect. 3.6.6. To determine the resultant normal contact force, the
spring constant kPn and the damping parameter nP;Da (required for determining the
damping force) must be calculated. In inelastic collisions, the dissipation of kinetic
energy is described by the coefficient of restitution in the normal direction. The
coefficient of restitution en is defined as the ratio of the normal relative velocities at
the contact point before (index (0)) and after the collision:
ˇ ˇ
ˇ n ˇ r
ˇwEPij ˇ H
e Dˇ
n ˇD (3.165)
ˇ n .0/ ˇ H .0/
ˇ.wEPij / ˇ
Table 3.4 Coefficient of Material pairings Coefficient of restitution Œ

restitution for different
material pairings at low Steel–Steel 0:90
relative velocities Iron–Iron 0:67
(Götz 2006) Wood–Wood 0:48
Lead–Lead 0:16
Glass–Glass 0:97
Rubber–Rubber 0:75
This can be determined experimentally by fall-contact-rebound attempts. Here

we let a particle fall from a drop height H .0/ on to a large plate that has the
material properties of the collision partner—we then measure the rebound height
H. The coefficient of restitution in the normal direction is a function of various
parameters, such as the combinations of materials, the surface roughness, the
values of the relative velocity of the particles before collision, and the particle
geometries. Table 3.4 shows several coefficients of restitution for different material
combinations that are valid for spherical particles and low relative velocities.
As the relative velocity increases, the dissipative fraction of the kinetic energy
also increases in the form of deformation energy, resulting in a decrease in the
coefficient of restitution. And according to Sommerfeld (2002), a deviation in the
particle geometry from the spherical form results in a reduction of the coefficient of
restitution. The calculation of the damping parameter nP;Da in the normal direction
(which describes the dissipation during the collision) is expressed by:
( p
˛P;Da .en / mPij kPn .•n /b ; if en ¤ 0
nP;Da D p (3.166)
2 mPij kPn .•n /b ; if en D 0
where the empirical constant ˛P;Da is a function of the coefficient of restitution en .

In this equation, the root term causes the damping constant to become independent
of the reduced mass and the spring constant in the normal direction. The influence
of the dissipative proportion of the normal contact force can be adjusted by the
exponent b, as long as the independence of the coefficient of restitution (in the
normal direction) from the relative velocities before and after the collision and
from the spring contact model is guaranteed. This is the case when the linear spring
contact model (a D 1) is combined with a linear damping element (b D 0). If we
connect a non-linear spring contact model (a D 1:5) with a linear damping element
(b D 0) to a partially non-linear visco-elastic contact model (Lee and Herrmann
1993c), this results in a drop in the coefficient of restitution (with decreasing relative
velocities). In contrast, the completely non-linear visco-elastic contact models by
Kuwabara and Kono (1987) and Brilliantov et al. (1996) show a tendency towards
an increase in the coefficient of restitution when we use the parameters a D 1:5
and b D 0:5. Tsuji et al. (1991) modified the dissipative term by using b D 0:25.
This ensures that the coefficient of restitution in the normal direction leads to
a constant value which is consequently independent of the collision parameters.
Detailed comparisons of the various contact models were performed by Di Renzo

and Maio (2004), Kruggel-Emden et al. (2006), and Zhu et al. (2007) (inter alia).
In the DEM simulation of dense fluid–solid flows, completely linear visco-elastic
contact models (a D 1, b D 0) are often used, because the computational effort
involved in determining the exact course of the normal contact force using non-
linear models is much greater than the amount of knowledge gained. The constant
˛P;Da is determined using the following equation:
2 ln.en /
˛P;Da .en / D p ; for en ¤ 0 (3.167)
2 C .ln.en //2
whereby this correlation (shown in Fig. 3.38) can be applied to both particle–particle
and particle–wall collisions.
One correlation similar to that in Eq. (3.167) can be derived from the completely
non-linear approach of Tsuji et al. (1991) in dimensionless form. As expected—
and according to Götz (2006)—the differences between the completely linear and
non-linear approaches with respect to the damping proportion are relatively low
(see Fig. 3.38), since the coefficient of restitution is only a function of the absolute
velocities before and after the collision.
Solving the differential equation (3.162) (addressing the completely linear
approach and using the initial conditions) gives us:
wEnPij . D 0/ D .wEnPij /.0/ and •n . D 0/ D 0 (3.168)
and we obtain the normal penetration depth •n as a function of time as follows:

ˇ ˇ
ˇ n .0/ ˇ
ˇ.wEPij / ˇ
•n ./ D exp DnP sin nP if en ¤ 0 (3.169)
nP
1.0
Coefficient of restitution e n [-]
0.8
0.6
0.4
Approach as per (Tsuji 1991)

0.2
Linear spring-damper contact model
0
0.01 0.1 1 10
Constant α P,Da(en) [-]
Fig. 3.38 Correlation between the normal coefficient of restitution en and the constant ˛P;Da .en /
The variable nP is obtained through:

s
kPn 2
nP D DnP (3.170)
mPij
where
nP;Da
DnP D (3.171)
2mPij
Relative velocity in the normal direction after the collision can be determined by
deriving the normal depth of penetration with respect to time:
d•n
wEnPij D nEij (3.172)
d
Having determined the variables kPn , •n , nP;Da , and wEnPij , the resultant normal
contact force FEnP;Cont;ij can now be calculated as per Eq. (3.162)—and this can lead
to a tensile force. This only occurs if the two particles move away from one another
again and the damping force FEnP;Da (now acting as a tensile force) constitutes a larger
proportion of the normal contact force than the spring force FEnP;Spring (due to a large
damping parameter).
Tangential Contact Force
The modeling of the resulting tangential contact force is based on the damper-
spring-slider model system, where it assumes either the (static) adhesive force or
the (dynamic) sliding friction force. The selection of the appropriate frictional force
is carried out as per the following differential equation:
dwEtPij
FEtP;Cont;ij D mPij
d
8 t a ˇ ˇ ˇ ˇ
ˇ ˇ ˇ ˇ
ˆ
ˆk P •
t
tP;Da wEtPij ; if ˇFEtP;Adh ˇ ˇFEtP;slid ˇ
ˆ
ˆ „ ƒ‚ … „ ƒ‚ …
ˆ
ˆ FEt
ˆ
ˆ FEtP;Da
ˆ
<„ P;Spring
ƒ‚ …
D Et (3.173)
ˆ
ˆ ˇ FP;Adh ˇ ˇ ˇ ˇ ˇ
ˆ
ˆ ˇ ˇ ˇ ˇ ˇ ˇ
ˆ
ˆ dyn ˇFEnP;Cont;ij ˇ tEij ; if ˇFEtP;Adh ˇ > ˇFEtP;slid ˇ
ˆ„
ˆ ƒ‚ …
:̂ t
FEP;slid
where kPt is the tangential spring constant, tP;Da is the tangential damping parameter,
and dyn is the dynamic friction coefficient (coefficient of sliding friction). As per
the threshold function (3.173), the lesser of the two frictional forces acts in the
tangential direction. The tangential contact force can be described by means of a
completely linear approach or through completely non-linear models (depending on
the required accuracy of the tangential contact force curve). Non-linear approaches
(a ¤ 1; b ¤ 0) of differing degrees of complexity have been published by Mindlin
and Deresiewicz (1953), Maw et al. (1976), and Walton (1992). In these models, the
particles experience purely elastic collisions, as long as the resulting contact force
lies below a specified threshold. If the threshold is exceeded, the collision partners
become subject to elastic–plastic deformations. In general, non-linear models tend
to involve more computational effort and a more complex implementation than
the linear approach. This is why we usually base a description of the tangential
contact force on a linear approach (a D 1; b D 0) in DEM simulations. To
ascertain the tangential contact force, the spring stiffness kPt , the damping parameter
tP;Da , and the dynamic friction coefficient dyn must be determined. The tangential
spring constant is calculated using the normal spring constant kPn and the material
characteristics as follows:
1 q;Pi 1 q;Pj
C
kPt GPi GPj
n D 1 0:5 1 0:5q;Pj
(3.174)
kP q;Pi
C
GPi GPj
The damping parameter in the tangential direction is given by:

8 r
ˆ
ˆ 2
<˛P;Da .ˇ t / mPij kPt .•t /b ; if ˇ t ¤ 0
tP;Da D r 7 (3.175)
ˆ 2
:̂2 mPij kPt .•t /b ; if ˇ t D 0
7
and with the empirical constant ˛P;Da :
2 ln.ˇ t /
˛P;Da ˇ t D p (3.176)
2 C ln.ˇ t /2
which is a function of the tangential coefficient of restitution ˇ t . The coefficient of

restitution is defined as the ratio of the tangential relative velocity at the contact point
before (index (0)) and after the collision (see Eq. (3.147)). Tangential penetration
depth •Et D •t tEij is given by the threshold function:
8 ˇ ˇ ˇ ˇ
ˆ .0/ R t ˇ Et ˇ ˇ Et ˇ
ˆ
ˆ Et
• C E ˇ ˇ ˇ
ˆ
<
H w Pij d; if F P;Adh F P;slid ˇ
0
•Et D (3.177)
ˆ
ˆ ˇ ˇ ˇ ˇ ˇ ˇ
ˆ dyn ˇ En ˇ ˇ ˇ ˇ ˇ
:̂ t ˇF P;Cont;ij ˇ tEij ; if ˇFEtP;Adh ˇ > ˇFEtP;slid ˇ
kP
and with the rotation matrix:

2 3
c h2x C cos ' c hx hy hz sin ' c hx hz C hy sin '
H D 4c hx hy C hz sin ' c h2y C cos ' c hy hz hx sin ' 5 (3.178)
c hx hz hy sin ' c hy hz C hx sin ' c h2z C cos '
the coefficient c of the rotation matrix:
c D .1 cos '/
the rotation unit vector:

.0/
nEij nEij
hE D ˇ ˇ (3.179)
ˇ .0/ ˇ
ˇnEij nEij ˇ
and the rotation angle:

ˇ ˇ
ˇ .0/ ˇ
' D arcsin ˇnEij nEij ˇ : (3.180)
The dynamic friction coefficient dyn is determined by means of Eq. (3.148). By

solving the differential equation (3.173) as per the above procedure for the normal
direction with the initial conditions:
wEtPij . D 0/ D .wEtPij /.0/ and •t . D 0/ D 0 (3.181)
we obtain the tangential penetration •t as a function of time:

ˇ ˇ
ˇ t .0/ ˇ
ˇ.wEPij / ˇ
•t ./ D exp DtP sin tP if ˇt ¤ 0 (3.182)
tP
The variable tP is given by:

s
2 kPt 2
tP D DtP (3.183)
7 mPij
where
tP;Da
DtP D : (3.184)
2mPij
The relative velocity in the tangential direction after the collision can be
determined by deriving the tangential penetration depth with respect to time:
d•t
wEtPij D tEij (3.185)
d
The resulting contact force can be ultimately ascertained from the sum of the
normal and tangential components using the coefficient of restitution, the spring
constant, and the dynamic friction coefficient. It has been already explained that the
above-mentioned constants are functions of the mechanical material characteristics.
The selection of these constants has a decisive influence on the accuracy and validity
of the results. In order to determine constants which are as useful as possible, we can
either derive them from the mechanical characteristics of the system or from direct
measurements. The dynamic friction coefficient can be obtained from experiments,
e.g., carried out as per Kharaz et al. (2001). The ratio of the tangential to the normal
spring constant can be calculated by means of the shear moduli and Poisson’s
number of the collision partners. By specifying or calculating the normal spring
constant as per Eq. (3.163), the tangential spring constant can be determined from
Eq. (3.174).
Adhesive Forces
The behavior of the solid phase is affected by the formation of adhesive forces
between the particles with one another as well as between particles and the wall.
The adhesive forces are highly dependent on the particle diameters, the density
of the solid phase, and the material combinations. According to Schubert (1979),
adhesive forces can be divided into two categories depending on their mode of
origin—namely adhesion forces with and without physical links (see Fig. 3.39).
Adhesive forces without Adhesive forces with physical links

physical links
FP,Van FP,Elst FP, Adh ,s FP, Adh ,f
Van-der- Electrostatic Sinter Adhesive Adsorption Liquid

Waals force force bridges links layers bridges
Fig. 3.39 Illustration of adhesive forces

Adhesive Forces Without Physical Links
The adhesive forces without physical links include the following attraction forces:
1. The Van-der-Waals force FEP;Van , which manifests itself as an attraction force,
stems from van der Waals. He postulated this as a result of the non-existence
of ideal gases. It describes the dipole–dipole interactions between atoms or
molecules. This is a very short-range interaction and is only relevant for small
particles. Lifshitz continued working with this model to tackle these small
particles—and to this end, he adjusted the proportionality factor (Hamaker
coefficient) between force and particle radius.
2. Electrostatic force FEP;Elst is an important variable in fluid–solid flows. It occurs
between surfaces with opposite-polarity charges. During particle–particle or
particle–wall collisions, different surface charges may be generated by the
passage of electrons, provided that different material pairings exist. On the other
hand, the particles can already carry excess charges caused by, e.g., previous
friction, crushing or electron adsorption. While particles with opposite-polarity
charges attract one another, particles with the same polarity charge repel one
another.
Adhesive Forces with Physical Links
Adhesive forces with physical links are based on the formation of a material bond
between particle–particle or particle–wall. This link may be caused by solid bridges
(sinter bridges, melt bridges, or adhesive links), or by wetting of the particle’s
surface (adsorption layers or floating liquid bridges) with an adhesive, but at the
same time non-bonding fluid. The attraction force generated by adsorption, i.e.,
through the addition of a liquid or gas to the surface of a solid, is described as
adhesion force. It acts on the interphase and is heavily dependent on the moisture
content of the ambient fluid. In the event of a collision or by falling below a critical
clearance distance, collision partners (the surfaces of which are wet with a liquid
film due to adsorption) can create the formation of liquid bridges, thus causing
the formation of adhesive and cohesive forces. Here the cohesive forces represent
attraction forces acting between the atoms or molecules of the same substance.
Adhesive Force Caused by Liquid Bridges
It is well known that even small amounts of liquid may have a significant impact
on the movement of particles in fluid–solid flows. The moisture can lead to the
formation of stable liquid bridges between particle–particle and particle–wall, thus
creating adhesion force. A liquid bridge between two particles is shown in Fig. 3.40.
Schubert (1979) and Lian et al. (1993) are of the opinion that we can disregard the
influence of gravity and buoyancy force on liquid bridges for particle diameters less
y
Particle i Particle j
penv penv
y(x)
rPi c
nij A P,f nji
Fenv Ff Ff Fenv
0
FP,Cont rP,f x FP,Cont
2l
Forces acting Forces acting

on particle i on particle j
Fig. 3.40 Liquid bridge between two particles
than 1 mm. Based on these assumptions, we can determine the resulting adhesive
force between two spherical particles with radius rP by adding two forces:
1. The acting contact force FEP;Cont resulting from the surface tension at the contact
line of the three phases (solid–liquid–gas) and
2. the capillary force FEP;Cap .
The capillary force is obtained by multiplying the pressure difference between
the ambient pressure penv and the pressure prevailing at the interphase between the
liquid of the bridge and the particle pf with the cross-sectional area AP;f . If the
liquid bridge has a biconcave shape (see Fig. 3.40) (often found in water bridges), a
capillary vacuum exists in the interior of the liquid bridge. According to Lian et al.
(1993), the resulting adhesive force between two particles, FEP;Adh;f , which acts in the
direction of the collision normal vector nE is calculated by the following equation:
0 1
B C
FEP;Adh;f D B
@2r
2 2C
E
P sin ' sin. C '/ C rP p.sin '/ A n (3.186)
„ ƒ‚ … „ ƒ‚ …
FEP;Cont FEP;Cap
The geometry of the liquid bridge is determined by the liquid’s surface tension
, the bridge length 2l, the particle radius rP , the boundary or contact angle , and
the filler angle 2' (see Fig. 3.40). A liquid bridge is formed only when the distance
between the particles is shorter than the critical length of the bridge. The calculation
of the adhesive force requires knowledge of the liquid bridge’s geometry. One way
to determine the adhesive force is based on the so-called Toroidal assumption by
Fisher (1926). It regards the meridian profile of the interphase between the bridge’s
liquid and the ambient fluid of the bridge as being the segment of a circle. Using
the Toroidal assumption, we can determine the resulting adhesive force (as per
Hotta et al. (1974)) using the boundary pressure method, the boundary method,
or the neck or gorge method. In the case of the boundary pressure method and the
boundary method, the adhesive force on the solid–liquid interphase is estimated,
whereas with the gorge method the adhesive force is approximated to the smallest
cross-sectional area of the liquid bridge. Lian et al. (1993) found that the difference
between the numerical solution and the Toroidal assumption was less than 10 %,
when the exact shape of the liquid bridge (e.g., hyperboloid, nodoid) was taken
into account. However, the Toroidal assumption leads to a liquid bridge surface, the
mean curvature of which is not constant—and this is inconsistent with the Young–
Laplace equation (by means of which we determine capillary force). In addition,
the adhesive force cannot be expressed as an explicit function of the fluid volume
and the distance between the two particles. Yet another disadvantage of the Toroidal
assumption lies in the fact that the critical bridge length cannot be estimated. As
an alternative to the Toroidal assumption, the calculation of the capillary force
(as in Lian et al. (1993) and Mikami et al. (1998)) can be carried out by solving
the Young–Laplace equation in dimensionless form. The Young–Laplace equation
correlates the pressure difference and the mean curvature of the interphase between
the liquid of the bridge and the ambient fluid. Mikami et al. (1998) developed a
simulation program based on DEM and addressing the adhesive force created by a
liquid bridge. This meant that the agglomeration of wet particles in fluidized beds
could now be calculated successfully. The results of the numerical simulations are
shown in Fig. 3.41 and are correlated with the parameters A, B, and C by regression
analysis:
ˇ ˇ
ˇE ˇ
ˇF P;Adh;f ˇ 1
D exp A C B C C (3.187)
rP rP
The constants A, B, and C are dependent on the dimensionless volume of the

liquid bridge V D Vf =rP3 and can be determined empirically:
Zxc
2
V D 2 y2 .x /dx .1 cos '/2 .2 C cos '/ (3.188)
3
0
2.0 4
rP rP rP
(a) (b)
-5 -5
1.5 V =2 10 3 V =2 10
[-]
[-]
* 2l * l
-4
V =2 10 -4
FP,Adh,f / ( rP
= 0 [deg] = 0 [deg]
FP,Adh,f / ( rP
* V =2 10
*
1.0 -3
= 10 2 = 10
-3
V =2 10 = 20 V =2 10 = 20
* *
-2 = 30 -2 = 30
0.5 V =2 10 1 V =2 10
* = 40 * = 40
= 50 = 50
0.0 0
0.0 0.1 0.2 0.3 0.4 0.0 0.05 0.1 0.15 0.2 0.25
2l / rP [-] l / rP [-]
Fig. 3.41 Dimensionless adhesive force applied (a) to the dimensionless length of the bridge
between two spheres and (b) between a sphere and a wall as per Mikami et al. (1998)
Here the dimensionless coordinates x und y refer to the particle radius. To

calculate the dimensionless volume of the liquid bridge, Weigert and Ripperger
(1999) proposed an easier explicit expression that is a function of both the filling
and the wetting angle:

l
V D 0:96 .sin '/4 1 C 6 .1 C 1:1 sin / (3.189)
rP
To calculate the parameters for the adhesive force between two particles, we use
the following correlations:
AP;P D 1:1V0:53
BP;P D .0:34 ln.V / 0:96/ 2 0:019 ln.V / C 0:48 (3.190)
CP;P D0:0042 ln.V / C 0:078
and for the adhesive force between a particle and a wall we use the following
equations:
AP;Wa D 1:9V0:51
BP;Wa D .0:016 ln.V / 0:76/ 2 0:12 ln.V / C 1:2 (3.191)
CP;Wa D 0:0013 ln.V / C 0:18
To determine the dimensionless critical bridge length l;crit D lcrit =rP between
two particles the following applies:
l;crit;P;P D .0:62 C 0:99/ V0:34 (3.192)
and between a particle and a wall:
l;crit;P;Wa D .0:22 C 0:95/ V0:32 (3.193)
In order to model the adhesion force using the above correlations, Mikami et al.
(1998) based his work on the following assumptions:
1. The particles have a spherical shape and the same diameter.
2. The dynamic force caused by viscosity is negligible compared to the static
adhesive force caused by surface tension.
3. The number of liquid bridges formed per particle corresponds at maximum to the
number of the coordinate axes.
4. All particles are wetted with a liquid film of constant thickness—and in a 3D
case, the liquid film per particle is sufficient for up to three liquid bridges.
5. Falling below the critical length of the bridge between two particles leads to the
formation of a liquid bridge.
(a) (b)
Vf
VVV
Particle
Fig. 3.42 Pure bridge region (a) and transition zone (b)
6. If the critical length of the bridge between two particles is exceeded, the liquid
connection is severed and the liquid is distributed to the collision partners in
equal parts.
7. Assumptions 2, 5, and 6 are applied to the interaction between a particle and a
wall.
Physically satisfactory results are only obtained from the above correlations for
isolated liquid bridges (see Fig. 3.42a), which develop at relatively low moisture
ratios. An increase in the proportion of liquid results in a transition zone in which
liquid bridges and liquid-filled pores can coexist (until we enter the purely liquid-
filled area). If the interstices of the agglomerate are partly or completely filled with
liquid, the adhesive forces acting between the particles can no longer be determined.
To determine the range of validity of the above equations, the so-called liquid
saturation level Sf is introduced; this gives us the ratio of the fluid volume Vf to
the void volume VVV of the agglomerate:
Vf
Sf D (3.194)
VVV
According to Schubert (1979), the border lies between the bridge region and
the transition zone which itself lies between Sf D 0:2 and Sf D 0:4. The liquid
of the bridge must be redistributed to the collision partners involved when the
critical length of the bridge has been exceeded. The redistribution of liquid volume
to the individual collision partners is currently based on three different principles.
Mikami et al. (1998) not only put forward that the bridge shape in existing liquid
bridges is symmetric (rotational symmetry about the x-axis, axially symmetrical
relative to the y-z-plane; see Fig. 3.40); but he also held that the liquid is uniformly
distributed on the particles when separation occurs. This assumption, however,
requires that the transportation of liquid between the colliding partners (especially
relevant for the redistribution of fluid and particularly during dissolution of the
liquid bridge) is disregarded when the viscosity of the liquid is sufficiently low. In
contrast to Mikami et al. (1998), Muguruma et al. (2000) assumes that particles can
be wetted with various amounts of liquid. In the two above-mentioned methods,
the meridian profile of the interphase between the liquid of the bridge and the
ambient fluid is regarded as being parabolic. Geometrically (monodisperse system)
and materially identical particles (i.e., with the same wetting angles) are also taken
as a basis. And the separation of the liquid bridge takes place exactly in the center,
due to its symmetrical geometry. In contrast, during the formation of a liquid
bridge, uneven wetting angles are formed between two monodisperse particles of
different material composition and between two polydisperse particles of the same
or different composition. Since the bridge neck is not centered between the two
particles, but is located closer to the particle with the greater wetting angle, it holds
back the smaller liquid portion when separation occurs. Shi and McCarthy (2007)
calculated the adhesive force taking polydisperse particles into account. Since Shi
and McCarthy (2007) assumed that the moisture distribution in the flow field was
heterogeneous, individual particle surfaces could be wetted with different amounts
of liquid. This meant that for any collision in which at least one collision partner
is wetted, the volume of the liquid bridge had to be separately determined—but the
calculation of this is now proving to be relatively time-consuming. The total volume
of the existing liquid bridge is obtained from the sum of the two partial volumes Vfi
and Vfj (see Fig. 3.43):
Zxc;i
1
Vfi D y2 .x/dx .1 cos 'i /2 .2 C cos 'i / (3.195)
3
xk
Zxc;j
1
Vfj D y2 .x/dx .1 cos 'j /2 .2 C cos 'j / (3.196)
3
xk
(a) y xc,j (b)
i ci y(x)
j
rPi cj
i 0 k rPj
j x
HPj Particle j
Particle i
HPi
2l
Fig. 3.43 bridge between (a) particles with different radii and wetting angles and (b) representa-
tion of the separation process
Alternatively, we can use Eq. (3.195) and Eq. (3.196) to express the total volume
of the liquid bridge through the heights of the particle caps HPi and HPj :
Zxc;j
2
Vf D y2 .x/dx 3
3yc;i HPi C HPi C 3y2c;j HPj C HPj
3
(3.197)
6
xc;i
Furthermore, after the critical length of the bridge has been exceeded, the
redistribution of the liquid is not assumed to be basically uniform; instead it is
calculated by means of the following equations:
Zxc;i
2
Vfi0 D y2 .x/dx 3
3yc;i HPi C HPi (3.198)
6
xmin
Zxc;j
2
Vfj0 D y2 .x/dx 3
3yc;j HPj C HPj (3.199)
6
xmin
where Vfi C Vfj D Vfi0 C Vfj0 applies, based on the mass conservation. We obtain the
heights of the particle caps from the radii of the colliding partners:
s 2
2 rPi rPj
HPi DrPi rPi ;
rPi C rPj
s 2
(3.200)
2 rPi rPj
HPj DrPj rPj
rPi C rPj
The bridge length is given by:
2l D xc;i C xc;j HPi HPj (3.201)
To determine the liquid transport between the particles, however, the thinnest
point (xmin D xk;rupt ) of the liquid bridge must be known shortly before separation
occurs. It can be solved numerically using the following boundary conditions:
q
2
y.xc;i / D rPi .rPi HPi /2 (3.202)
q 2
2
y.xc;j / D rPj rPj HPj (3.203)
y.xmin / D 0 (3.204)
dy.xmin /
D0 (3.205)
dx
Here a second order polynomial function has been used for the meridian profile of
the interphase between the liquid of the bridge and the ambient fluid. If the volume
ratio Vfi0 =Vfi is greater than unity, liquid transport takes place in the direction of the
particle i during the separation process, while transport takes place in the direction
of the particle j if the volume ratio is less than unity. If both particles have identical
wetting angles, the liquid will be evenly distributed to both collision partners. If one
particle has a smaller wetting angle than its collision partner, the volume ratio of
that particle is greater than that of its collision partner.
Based on the above methods, several numerical calculations (using DEM) for
determining the adhesive force created by liquid bridges can be found in the relevant
literature. The adhesive force which occurs mainly at high temperatures and is
created by solid bridges, however, has been given much less attention model-
wise in combination with DEM—and to this end, much more research could be
carried out in future. The DEM simulation of fluidized beds (addressing solid
bridges as the only material connection option) requires much more computing time
than the calculation of the fluidized bed (addressing liquid bridges). In pressure
agglomeration or powder coating, for example, solid bridges can lead to the desired
degree of adhesion through the formation of strong and permanent bonds—but they
have negative consequences as well, caused by the clumping of particles or ash
deposition on boiler walls, especially in combustion systems.
Adhesive Force Created by Solid Bridges
If solid particles come into contact with one another at sufficiently high temperatures
and for a sufficiently long period, a sinter bridge may be created in the contact zone.
It is believed that to form a stable sinter bridge, at least 60 % of the absolute melting
temperature of the bonding partners must be achieved. The more this temperature
limit is undercut, however, the slower sinter neck growth will be—until the adhesive
forces thus formed can ultimately be disregarded. The creation of a sinter neck and
a resulting adhesive force is caused by acting interfacial energies and an external
pressure—here the interfacial tension is crucial in the case of low-pressure loads
and small particles. Pressure sintering, however, only plays a decisive role at higher
pressures (p > 1 bar) and with larger particles (rP > 10 m) (Schubert 1979).
Although theories have already been developed for modeling metallic sinter
bridges in fluidized beds, no attempt has yet been made to describe the entire mecha-
nism of agglomeration, including the fluidization behavior of agglomerated particle
clusters. And in DEM simulations, taking the adhesive forces into consideration
involves a great deal of time and intensive computational costs due to the solid
bridges. Nevertheless, in today’s literature we can find some important works on
adhesive forces created by solid bridges in fluidized beds, such as the contributions
of Mikami et al. (1996), Kuwagi et al. (1999), Knight et al. (1999), and Seville et al.
(2000). Since non-reactive fluid–solid flows are covered in this chapter, we will not
further address the adhesive forces created by solid bridges.
Moments of Force
The total moment of force exerted on a particle i is the sum of the fluid–particle
interaction moments and the moments of force acting between the particles due to
short-range forces (see Eq. (3.156)).
• Short-range moments of force
Short-range moments of force result from forces which act on the contact point—
and as surface forces these therefore lead to particle rotation. The moment of
force-generating contact forces consist of the tangential contact forces and the
contact forces which act asymmetrically in the normal direction. The latter are also
known as rolling friction moments. The resulting tangential contact moment can
be determined by adding together the k moments of force. We obtain each of the
moments of force through the forming of the cross product of the tangential contact
force with the normal unit vector, multiplied by the particle radius rPi :
X
kDN
E tP;Cont;i D
M rPi FEtP;Cont;ik nEik (3.206)
kD1
k¤i
Compared with the tangential component, the determination of the asymmetric

normal component is much more difficult; this is still being researched at the time of
writing. Although the rolling friction moment is disregarded in many DEM models,
it does play an important role in certain applications, such as in the motion of
spherical particles on a plane and in the formation of particle clusters and particle
congestion zones. Various approaches have been developed to calculate rolling
friction moment and these are listed below:
8P ˇ ˇ
ˆ N ˇ En ˇ L̋E
ˆ
ˆ k¤i rf ˇF P;Cont;ik ˇ Pi ; (Beer and Johnson 1976)
ˆ
ˆ
kD1

ˆ
ˆP d'Eik;rel
ˆ
ˆ NkD1 kPr 'Eik;rel rP;Da d ; (Iwashita and Oda 1998);
ˆ
ˆ
ˆ
ˆ k¤i
ˆ
ˆ
ˆ
ˆ (Iwashita and Oda 2000)
ˆ
ˆ
ˆ
ˆ XN ˇ ˇ
ˆ
ˆ ˇ ˇ
ˆ
ˆ 0rf ˇFEnP;Cont;ik ˇ
ˆ
< kD1
E rP;Cont;i D
M k¤i (Brilliantov and Poschel 1998)
ˆ
ˆ ˇ ˇ
ˆ
ˆ ˇ ˇ E
ˆ
ˆ ˇ rPi ˝E Pi C rPk ˝E Pk nEik ˇ L̋ Pi ;
ˆ
ˆ
ˆ
ˆ XN
ˇ ˇ ˇ ˇ
ˆ
ˆ ˇ ˇ ˇ ˇ
ˆ
ˆ
ˆ min rf ˇFEnP;Cont;ik ˇ I 0rf ˇFEnP;Cont;ik ˇ
ˆ kD1
ˆ
ˆ
ˆ
ˆ
ˆ k¤i (Zhou et al. 1999)
ˆ
ˆ ˇ ˇ
ˆ
ˆ ˇ ˇ E
:̂ ˇ rPi ˝E Pi C rPk ˝E Pk nEik ˇ L̋ Pi ;
(3.207)
where rf and 0rf are the material-dependent rolling friction coefficients, L̋EPi D
ˇ ˇ
ˇ ˇ
˝E Pi = ˇ˝E Pi ˇ is the unit vector of the rotational velocity of the particle i, kPr is the
torsional spring stiffness, rP;Da is the rotational damper coefficient, and 'ik;rel is the
relative rotation angle between the collision partners. While the model by Beer and
Johnson (1976) is independent of the rotational velocity, the approaches of Iwashita
and Oda (1998), Iwashita and Oda (2000), and Brilliantov and Poschel (1998) are
functions of the relative rotational velocity. Using a minimum function, Zhou et al.
(1999) combined the approaches of Beer and Johnson (1976) and Brilliantov and
Poschel (1998) into a dynamic model. Just which approach is suitable for a specific
problem must be tested and verified by means of numerical and experimental
investigations.
• Fluid–particle interaction moments of force
The particle moment of force caused by the interaction of the flow field with the
particle can be determined (as per Dennis et al. (1980)) by means of the following
equation:
5 ˇ ˇ
E f !P D rf %f dP ˇˇ˝E P;rel ˇˇ ˝E P;rel
M (3.208)
64
where ˝ E P;rel describes the relative rotational velocity between the particle P and the
fluid. The rolling drag coefficient rf depends on the Reynolds number of rotation
Rerot and is represented by the following threshold functions:
8
16
ˆ
ˆ ; falls 0 Rerot < 101
ˆ
ˆ
Rerot
ˆ
ˆ
ˆ
ˆ
ˆ
ˆ
ˆ p6:45 32:1
falls 101 Rerot < 103
ˆ Rerot C
ˆ
ˆ Rerot ;
ˆ
ˆ
ˆ
ˆ
<
rf D p6:8 ; falls 103 Rerot < 4 104 (3.209)
ˆ
ˆ
Rerot
ˆ
ˆ
ˆ
ˆ
ˆ
ˆ
ˆ
ˆ
0:058
p ; falls 4 104 Rerot < 4 105
ˆ
ˆ
20
Rerot
ˆ
ˆ
ˆ
ˆ
ˆ
:̂ p0:397 ; falls 4 105 Rerot < 107
5
Re rot
with
ˇ ˇ
ˇ ˇ
0:25%f dP2 ˇ˝E P;rel ˇ
Rerot D (3.210)
f
where f represents the dynamic fluid viscosity. In Fig. 3.44, the dependence of the
rolling drag coefficient on the Reynolds number of rotation is shown graphically.
10 2
[-]]
ficient ζ rf [-
10 1
coefficient
Rolling drag coef
10 0
10 -1
10 -2
10 0 10 2 10 4 10 6 10 8
Reynolds number of rotation Re rot
rot
[-]
[-]
Fig. 3.44 Rolling drag coefficient rf against the Reynolds number of rotation Rerot
Contrary to general expectations, it is clear that the moment of force (which is the
result of fluid–particle interactions) should be taken into consideration, especially at
low rotational velocities.
In the previous sections, we discussed the different models for calculating the
volume forces, the surface forces acting between fluid–particle and particle–particle,
and the resulting moments of force. At this point, it should be noted that the
models dealt with here are limited to circular (2D) or spherical (3D) particles.
This is because it is not only the modeling of the mechanical behavior of non-
spherical particles which is difficult—the calculation time needed today would also
be significant. In the current literature that covers research on this topic, there
are two important approximation methods for taking non-uniform particles into
consideration. In the first approach, circles and spheres are combined into particle
clusters that possess complex particle geometries—and in the second method,
the particles have predefined geometries described by polynomial functions. The
advantage of the first method lies in the fact that we can fall back on the
models discussed in this chapter through the approximation of the complex particle
geometry aided by the use of circles or spheres. In contrast, the second method—
in addition to the mathematical functions describing the particle geometries—also
requires the extension of the models required for calculating the volume forces,
surface forces, and moments of force. Since the computational complexity increases
immensely as the order of the polynomial function increases, usage of the second
method is usually limited to simple geometries such as cylinders or ellipsoids.
3.6.4 Deterministic Collision Detection
To determine the short-range forces and moments of force, we must first detect the
collision using a problem-specific criterion. One criterion to be satisfied for a contact
may state that the distance between the two particle centers must be less than the
sum of the two radii. Another criterion that can be used for, e.g., the formation of
liquid bridges would be that of falling below the critical bridge length. In fluid–solid
simulations, deterministic particle–particle and particle–wall collision detection
represents the most part of the entire computation, whereby a substantial difference
exists between 1D and 2D/3D simulations. In a 1D case, only the particles to the left
and right of the particle in question can be candidates for collision and the neighbor-
hood relationships remain unchanged during the course of the calculation—but in a
2D/3D case, the number of possible collision partners is significantly higher—and
the changing neighborhood relationships also increase the degree of computational
complexity. Numerous algorithms for deterministic collision detection in granular
flows can be found in the relevant literature—these algorithms are classified as the
Standard-, Neighborhood-, and Bounding Boxes methods. The general procedure
for deterministic collision detection consists of each particle being checked for
collision with all the particles in the computational domain. Compared to this
standard method, the neighborhood method offers a starting point to increase the
efficiency of the overall process, because it generates a collision list for each
particle—and only potential collision partners are stored in the list. In cases where
widespread particle size distributions and complex particle geometries prevail, the
bounding boxes method offers a more appropriate and significantly more efficient
alternative to the neighborhood method. Deterministic collision detection using
standard, neighborhood, and bounding boxes methods—and their characteristic
properties in terms of efficiency and implementation complexity—will be covered
in the following sections.
The Standard Method
The standard method represents the simplest procedure for detecting a collision
between two particles or particles and walls—here the collision detection of
spherical particles occurs in relatively trivial manner. To this end, every possible
particle pairing is tested for a collision by applying the standard algorithm to
pre-defined collision criteria on all pairs. This means that in each particle time
step, particles which cannot possibly collide are also tested. Since the collision
probabilities between particles are given indirectly by the corresponding particle
spacings, the computational effort of the standard method approximately depends
quadratically on the number of particles (O.N/2 ) and can be calculated as follows:
compl D col .N 1/ N col N 2 (3.211)
where col represents the computation time required for a single collision detection.
Although the level of implementation effort involved in the standard method is
relatively low, an enormous amount of time is required to detect all collisions, even
at low solid loading.
(a) (b) 1 2 3 4
ri,col,max
5 6 7 8
9 10 11 12
Δysg 13 14 15 16
Fluid grid Δx sg Search grid
Fig. 3.45 Neighborhood methods: (a) Verlet algorithm and (b) Search grid method
Neighborhood Method
The neighborhood method, in contrast to the standard method, evinces a sig-

nificant increase in efficiency in terms of collision detection, simply because it
is assumed that a particle may only come into contact with particles from its
direct neighborhood. Collision detection with the neighborhood method consists
of two consecutive steps. The first step includes the search for possible collision
partners—and in the second step collisions between potential collision candidates
are accurately detected. The best-known and most commonly used neighborhood
methods in literature are the Verlet algorithm and the Search grid method. In the
case of the Verlet algorithm expanded by Allen and Tildesley (1987), a circular (2D)
or spherical (3D) collision zone is defined for each particle—the possible collision
partners are present in the zone (see Fig. 3.45a). The radius of the collision zone
ri;col;max depends on the fluid time step size, the characteristics of the particle in
question, and those of the particle collective—the radius can be determined from
the following equation, e.g., as per Hoomans et al. (1996) and Deen et al. (2006):
ˇ ˇ
ri;col;max D rPi C rP;max C 2 ˇwEP;max ˇ f (3.212)
where
rP;max D max .rPi / 8 i 2 A;

ˇ ˇ ˇ ˇ (3.213)
ˇwEP;max ˇ D max ˇwEPi ˇ 8i2A
The list A D f0; 1; : : : ; Ng contains all the particles and walls of the com-
putational domain. Now we must determine the distances between particle i and
all other particles and walls, then compare these distances with ri;col;max . The
particles—and the walls within the collision zone of the particle i—are stored in
particle i’s neighbor list. After the generation of the neighbor lists, precise collision
detection is carried out by checking the particle in question for collisions with its
potential collision partners stored in the neighbor list. Using the Verlet algorithm,
the computational effort involved in creating the neighbor list is similar to that of
the standard method, approximately quadratic to the number of particles (O.N/2 ).

In practice, the updating of particle i’s neighbor list is only carried out when a
particle leaves its collision zone. This means that the distance between particle i
and the particles located in its neighbor list must be recalculated and compared
with ri;col;max for every particle time step. In dilute fluid–solid flows, we can assume
that the individual neighbor lists only change every few particle time step sizes, but
the efficiency advantage of the described procedure cannot be guaranteed for dense
multiphase flows.
The search grid method advocated by Hockney and Eastwood (1981), which is
also suitable for dense fluid–solid flows, requires a virtual orthogonal search grid
with the grid spacing xEsg . The grid includes the entire computational domain and
is independent of the fluid grid and average-value particle grid. With the particle
search grid, a particle can only come into contact with other particles in its own cell
or with those in its adjacent neighboring cells. However, the use of the search grid
method requires that the particle centers of mass must be assigned to the particle
search grid cells and that the generated list be updated after each particle time step
size. The neighborhood relationships of a particle (gray) to its potential collision
partners (white) and its non-collision-eligible partners (black) are shown for a 2D
case in Fig. 3.45b.
The computational complexity of the search grid method for determining particle
collisions depends on both the total number of particles in the computational domain
and the average number of particles N sgc in the search grid cell. In other words,
this means that the computation time is directly correlated to the grid widths of
the particle search grid. The computation time compl required per particle time step
consists of two parts: the time sgc , required for the allocation of the individual
particles to the particle search grid cells and the time col , which is required for the
actual collision detection:

compl D N sgc C aN sgc col : (3.214)
Here a corresponds to the numerical value of 3, 9, and 27 in 1D, 2D, and 3D

problems, respectively. It should be noted at this point that the time sgc is typically
much smaller than the time col . Assuming that we have a monodisperse system and
a homogeneous particle distribution in the flow field—and if we specify the search
grid width in each coordinate direction as 2rP —exactly one particle (Nsgc D 1)
should ideally be located in each search grid cell. The consequence of this is that
the computational complexity of the search grid method is directly proportional
to the number of particles (O.N/). Although a reduction of the search grid width
leads to an acceleration of the collision detection, falling below 2 rP on the search
grid width is undesirable from the physical point of view, since there is no longer
any guarantee that all collision events are detected. Even when the two particles
are in contact, as shown in Fig. 3.46a, the collision is not registered. The centroid
of particle i is assigned to search grid cell 7, so it can only collide with particles
the centroids of which are present in search grid cells 2, 3, 4, 6, 8, 10, 11, 12,
(a) (b)
1 2 3 4 1 2
5 6 7 8 rP,max
rPj rPi
9 10 11 12 3
13 14 15 16
Fluid grid Search grid
Fig. 3.46 Search grid width smaller than 2 rP for (a) a monodisperse system and greater than
2 rP;max for (b) a polydisperse system
and 7. The dependence of the search grid method on the search grid width—i.e.,
the particle radius—is the weak point in this method. The reason behind this is that
in polydisperse systems, the largest particle radius forms the basis for determining
the search grid resolution (2 rP;max )—so the average number of particles N sgc per
search grid cell consequently increases due to a coarser resolution (see Fig. 3.46b).
With regard to collision detection, Eq. (3.214) illustrates an increase in computing
time compl . Nevertheless, the search grid method is implemented into current DEM
programs, since current simulations are often carried out using monodisperse or
polydisperse systems with tight particle size distribution.
Bounding Boxes Method
As per Cohen et al. (1995) and Baraff (1995), the bounding boxes method is
an alternative to the neighborhood method. Although the implementation of the
bounding boxes algorithm is relatively complex, it nevertheless is characterized
by two distinct advantages. On the one hand, the particle size distribution does
not affect the efficiency of the process and on the other, we can incorporate non-
spherical particles into the bounding boxes algorithm. In applying the bounding
boxes method, we start by surrounding each particle with cuboidal blocks, the
edges of which are aligned parallel to the respective axes of the coordinate
system. The vertices of all the blocks are subsequently projected onto the three
rectangular coordinate axes and the corresponding vertex coordinates are stored
in the appropriate particle lists. Each particle list contains the physical and the
geometrical characteristics of one individual particle. A collision between two
particles will take place as soon as the vertices of their blocks overlap in the x-
, y-, and z-directions. In the event of a collision, an additional collision detection
procedure must be used to verify which surfaces of the two collision partners have
come into contact.
The bounding boxes algorithm enables the study of collisions of particles of

different polygonal shapes; however, its computational complexity is proportionally
quadratic to the number of particles (O.N/2 ), since each vertex of a polygon must
be checked against all the other vertices for possible overlap. The computational
complexity of the collision tests can be significantly reduced by applying the
Incremental and Sort Update Algorithm as per Schinner (1999). Here all the vertices
coordinates stored in the individual particle lists are summarized in three new lists
(x-, y-, and z-list) and sorted in each particle time step in ascending order. The
sorting process can exchange the elements within a list as desired, based on simple
rules. The time required for the bounding boxes method (taking the sorting process
into account) is of the order (O.N C sortx C sorty C sortz )), where sortx , sorty ,
and sortz represent the number of comparisons required to complete sorting in the
x-, y-, and z-lists—Sedgewick (1992) states that here the order of (O.N log N/) can
be attained per list at best. The computational complexity of the overall process
behaves approximately linearly in relation to the number of particles (O.N/) and
corresponds more or less to that of the neighborhood method.
Figure 3.47 shows a 2D case of particles surrounded by rectangles, including
the associated sorting lists (plotted against the coordinate axes). For a detailed
description of the incremental and sort update algorithm, please refer to the work of
Schinner (1999).
This method, which functions satisfactorily in dilute fluid–solid flows can,
however, lead to a significant increase in computational complexity in dense
multiphase flows. The reason for the negative effect of the high solid loading is
the fact that the differences in distance between two successive vertex coordinates
are minimal in an already-sorted list. In a worst-case scenario, this would mean
that the currently existing order could be completely reversed as early as the next
particle time step—and this leads to a computational complexity of the order
y
y4,4
y3,4 4 3
4
y4,1
3
y2,4
y3,1
1 2
2
y1,4
y2,1 1
y1,1
x1,1 x3,1 x1,2 x3,2 x2,1 x4,1 x2,2 x4,2 x
Fig. 3.47 Visualization of the bounding boxes method addressing the sorting process
Fig. 3.48 Reversal of the order of the sorted vertex coordinates in the x-list for two successive
particle time steps
(O.N/2 ) per list (see Fig. 3.48). Even assuming minimal particle velocities and
small particle time step sizes, the sorted lists of two successive time steps can
be completely different, resulting in fluctuating computational costs from particle
time step to particle time step. Due to the high computational cost and the intensive
programming effort involved, the bounding boxes algorithm—in comparison to the
neighborhood method—is very rarely found in current DEM codes.
3.6.5 Fluid–Particle Interaction
The simulation of fluid–solid flows combines the classic numerical fluid mechanics
(CFD) for calculating the fluid phase in Eulerian coordinates and the single-particle
method for describing the solid phase in Lagrange coordinates. However, the model-
ing of the fluid phase in fluid–solid flows requires the expansion of the conservation
equations for single flow, since the control volumes of the computational domain
consist of different fluid and solid volume fractions. In this context, exchange terms
must therefore be determined for the characterization of granular systems for each
fluid control volume. To do this, the volumes occupied by the particles which
are present in each fluid cell and the particles’ velocities are first determined and
combined in the form of porosity and momentum transfer ($f and fEP!f ) in order to
solve the conservation equations of the fluid phase. The motion of the fluid phase
is calculated using the continuity equation and the Navier–Stokes equations for
disperse multiphase flows—and to this end, Gidaspow (1994) proposed two options
for the Navier–Stokes equations (see Eq. (3.216)). In model A, it is assumed that the
pressure gradient only takes into account the volume occupied by the fluid, whereas
in model B the gradient refers to the entire control volume:

@ $f %f
C r $f %f wEf D 0 (3.215)
@
8
ˆ
ˆ
ˆ r $f Tf $f rp fEAP!f C $f %f gE
ˆ„ ƒ‚ …
@ $f %f wEf <
C r $f %f wEf wEf D Model A B
@ ˆ
ˆr $f Tf rp fEP!f C $f %f gE
ˆ
:̂„ ƒ‚ …
Model B
(3.216)
with the stress tensor as follows for Newtonian fluids as per Bird et al. (1960):

2 T
Tf D f f r wEf I C f r wEf C r wEf (3.217)
3
Here f represents the bulk viscosity (also known as second viscosity) and I
represents the unit matrix. Bulk viscosity takes into account additional degrees
of freedom of molecules and can be disregarded in the case of both monoatomic
and incompressible fluids. In general, it is also disregarded in the case of subsonic
flows with polyatomic or compressible fluids—but it should be addressed for the
distribution of shock and sound waves.
A problem occurs in the calculation of the velocity field of the fluid phase: the
gradients of the unknown pressure field are included in the momentum equations,
but no explicit equation for the determination of the pressure exists, since the
continuity equation does not include the pressure. In compressible flows, the density
is also included as a variable parameter and this necessitates the use of another
equation (equation of state). Two different approaches are commonly used to
calculate consistent pressure and velocity fields. In one of these methods, the local
density is first determined from the continuity equation with a given velocity field.
The determination of the pressure is then carried out by means of the thermal state
equation for ideal gases:
%f <Tf
pD (3.218)
Mf
Pressure and density are then used in the momentum equations and the velocity
field is calculated. The density-related method, however, requires that a clear rela-
tionship actually exists between pressure and density. If this method is nevertheless
used for incompressible flows, a synthetic relationship between pressure and density
must be created in the form of an artificial compressibility (a weak coupling between
pressure and density).
In the alternative method for determining velocity and pressure, a procedure

relating to pressure is used. Here the local pressure must be already known, in order
to use the momentum equations to determine the velocity components of the fluid
phase in an incompressible flow. If we address compressible flows, then we obtain
the density at a given pressure from Eq. (3.218)—we can then solve the momentum
equations. The advantage in using the procedure related to pressure lies in the fact
that it can in principle be used for both incompressible and compressible flows.
The volume-based particle–fluid interaction forces of the two models are given
by:
FEAP!f
FEBP!f D 1 $f %f gV
E CV (3.219)
$f
According to Kafui et al. (2002), Kafui et al. (2004), and Feng and Yu
(2004a), only slight differences between the models A and B can be observed for
monodisperse systems. In the case of polydisperse systems, however, Feng and Yu
(2004b) showed significant deviations between the two models. When we compare
the simulation results of models A and B with experimental results obtained under
comparable conditions, model B can be recommended for the time being. However,
further numerical and experimental studies are needed to accurately answer the
question regarding which model is definitely to be preferred, taking solid loading
and particle size distribution into account. Regardless of the model chosen—A or
B—the continuity and momentum equations must first be discretized before we can
determine the fluid phase (see Sect. 3.3). The generated linear equations are solved
using an iterative method, after which the velocities and the pressure of every fluid
cell in the flow field are stored (see Sects. 3.5 and 3.7). The fluid–particle interaction
forces and moments of force can be determined through the transfer of the fluid
variables to the particle phase (fluid ! particle).
When we use the single-particle method and take the fluid–particle interaction
forces and moments of force as well as the rest of the surface and volume forces
(particle $ particle) into consideration, we obtain the translational and rotational
velocities of the particles and their new positions. The porosity and the average
particle velocities are subsequently updated and passed back to the fluid phase
(particle ! fluid) (see Figs. 3.31, 3.49, and 3.61). The procedure explained here
is also described in the relevant literature as Four-way coupling (particle $ fluid
(two-way coupling) and particle $ particle (two-way coupling)).
The turbulence modeling of the fluid phase was neglected in the early DEM
programs because, on the one hand, moderate Reynolds numbers (Ref < Ref ;crit )
were used and, on the other, the turbulence in dense fluid–solid flows ($P D 1 $f
> 0.001) is of minimal importance as per Elghobashi (1994), Elghobashi (2006). In
the necessary consideration of the turbulence, direct numerical simulation (DNS),
large eddy simulation (LES), and other conventional computational fluid dynamics
(CFD) techniques are suitable for calculating turbulent time and length scales.
In principle, all of these methods can be combined with DEM to represent the
DEM wP , rP
ff P f P f, ε f
wf , p CFD
Fig. 3.49 Circulation of fluid–particle interaction
(a) (b) (c) (d)
Fluid cell
Sectional sphere volumes
Fig. 3.50 Increasing the resolution of local inhomogeneities by means of grid refinement
fluid–solid flow in detail. In fact, many of these methods have already been used,
such as DNS DEM (Hu 1996) and LES DEM (Zhou et al. 2004a,b). Turbulence
modeling is not covered in this chapter, since it has already been described in
Sect. 2.2—and there are numerous sources available for further study (Pope 2000;
Norberts 2000; Cebeci 2003; Oberlack et al. 2007).
The following chapter deals with the calculation of porosity and momentum
transfer, which are functions of the averaged geometrical and physical particle
variables. However, when determining the average values, care should be taken that
the particles can also intersect the boundary surfaces of the fluid cell—enabling a
particle to influence several control volumes at the same time. An exact calculation
of the porosity in the control volume (i.e., including the volume of all spherical
section volumes in the fluid cell in question (Fig. 3.50a) is hardly applicable for
reasons of efficiency. This is due to the fact that the exact mathematical description
is complex—and the programming is also very time-consuming. The computational
effort can be reduced by the particle center of mass method, where the entire volume
of the particle is assigned to the fluid cell in which the particle center of mass is
also located. The accuracy of the average value also depends heavily on the fluid
grid resolution. Increasing the grid resolution also increases the number of particles
which are part of several control volumes—but each of these is assigned to only one
individual fluid cell during calculation. The reduction of the control volumes does
therefore lead to inaccuracies in the averaging process, but, on the other hand, it also
improves the spatial resolution of local inhomogeneities (see Fig. 3.50b,c, and d). If
the size of a control volume corresponds to that of the particle, no statement about
the local average is possible.
The relevant literature contains various approaches to determining the local
average values; however, the method used should meet the following criteria:
- The averaging procedure should evince a high level of accuracy.
- Local inhomogeneity problems must be resolved.
- The algorithm for averaging should evince a high degree of efficiency.
- The process should be independent of the fluid grid resolution.
Calculating Porosity
The most accurate porosity calculation in a Euler or fluid cell can be performed by
1 X CV
$fCV D 1 $PCV D 1 Pi VPi : (3.220)
V CV
8i2CV
Here PiCV
denotes the proportion of the particle volume VPi located in the control
volume in question and the variable $PCV describes the volume proportion of the
particle phase in the fluid cell. If the porosity calculation is approximated using
the particle center of mass procedure, the complex procedure for determining the
variable Pi
CV
is omitted in Eq. (3.220). The increase in efficiency thus achieved is,
however, associated with a greater degree of uncertainty as regards the determi-
nation of porosity. The determination of porosity can be significantly improved
by using the so-called offset method, which causes a certain number of spatial
displacements of the fluid grid (see Fig. 3.51). Here the porosity in each fluid cell
is calculated and stored in the memory after each displacement of the fluid grid.
We then obtain the porosity in a fluid cell by averaging the calculated porosities for
the corresponding number of displacements—here a large number of displacements
result in a more accurate approximation result.
To check the accuracy of both approaches (particle center of mass method in
combination with and without the offset method), Götz (2006) states that k test
Δy Δy
Δx Δx
Fig. 3.51 Determining porosity using the offset method

volumes with a known porosity $ f are created. The particles are evenly distributed
over the entire computational domain and can be randomly distributed within the
individual test volumes. Each test volume must consist of n fluid cells. To examine
the accuracy of the first two approximations, the approaches are applied to the fluid
cells and the porosity determined for each fluid cell. Subsequent determination of
the average porosity for the n fluid cells enables the porosity of the corresponding
test volume $fi to be approximated. In order to estimate the degree of accuracy, the
standard deviation for the entire computational domain can now be determined:
v
u k
u1 X 2
$f D t $fi $ f (3.221)
k iD1
In addition to the analysis of both methods, the ratio of the edge length of the
cube-shaped fluid cells l to the particle diameter dP is varied and the standard
deviation calculated (see Fig. 3.52). For the offset method, the average of 27 adjacent
fluid cells was formed with the displacements (x; y; z 2 fdP =2; 0; CdP =2g).
We can see from Fig. 3.52 that the average aberration of the particle center
of mass procedure (both with and without the offset method) increases with the
decreasing ratio of the edge length to particle diameter. The use of the offset method
can improve the degree of accuracy by up to one order of magnitude—so we can
make the size of the fluid cell smaller and still retain the same level of accuracy.
In this way, local inhomogeneities in the distribution of solids can be resolved with
a high degree of accuracy. Using the offset method results in the particle loading
having almost no influence on the accuracy of the calculation, whereas without the
offset method the accuracy of the approximation deteriorates with any increase in
solid loading. Combining the particle center of mass and offset methods can only
be applied with satisfactory accuracy if the volume of each fluid cell is significantly
Fig. 3.52 Standard deviation 0.3

of the particle center of mass
method with/without offset f
method plotted against the
0.25
f
ratio l=dP and addressing
f
various solid volume 0.2
[-]
fractions as per Götz (2006)

with offset method
f
0.15
0.1 without offset method
0.05
0.0
1 2 3 4 5
l/dP [-]
greater than the largest existing particle volume in the computational domain. In
general, it can be stated that the accuracy of the solution greatly decreases with
increasing fluid grid resolution (with a constant particle diameter) and if the offset
method is not used. This is due to the fact that the porosities of the individual cells
increasingly approach the limits zero or one when smaller fluid cells are used—and
this can lead to extreme fluctuations from fluid cell to fluid cell and from time step
to time step. In the worst case scenario, the volume of a particle exceeds that of a
fluid cell in such a way that the fluid cell may be completely filled by the particle,
resulting in zero porosity. This would in turn result in numerical instabilities in the
calculation of the fluid variables in the fluid cell in question (see Eq. (3.216)). This
is why we must ensure that the porosity in each fluid cell is greater than zero—
and this results in a minimum volume for the fluid cells, depending on the largest
particle diameter. However, to resolve certain physical phenomena numerically—
such as small-scale eddies in highly turbulent flows—a very fine fluid grid resolution
must be selected. In order to overcome these conflicting requirements on the fluid
grid, Link et al. (2005) and Götz (2006) developed two different approaches for the
calculation of porosity. The approach of Link et al. (2005) is based on monodisperse
systems and represents the particle as a porous cube—a geometry that was selected
because of its relative ease of use. The edge length of the cube is dependent on the
particle diameter and a constant scaling factor a. It is determined according to the
following equation:
dCube D a dP (3.222)
The cube volume should be greater than or equal to the particle volume, so that
the following edge length is obtained for the cube:
13
a 0:8 (3.223)
6
where values of between 3 to 5 for a are recommended for reasons of accuracy. The
porosity of the cube is obtained from the ratio of the particle volume to the volume
of the cube and is only a function of a:
VP
$Cube D D 3 (3.224)
VCube 6a
We can now calculate the porosity of the fluid cell from Eq. (3.220)), using
Eq. (3.224) thus:
X
$fCV D 1 $Cube Cube;i
CV
(3.225)
8i2CV
Here Cube;i
CV
denotes the ratio of the sectional volume of the cube i and the fluid
cell to the volume of the fluid cell (Fig. 3.53a). However, this alternative method has
(a) (b)
Cube 1
2x 1x
P1
Cube 2 4x 2x
P2
P3 CV
Cube Weighting factor: 1
Cube 3 Fluid cell Weighting factor: 2
CV CV CV CV
f Cube 1 2 3 Boundary cell Weighting factor: 4
Fig. 3.53 Calculating porosity as per Link et al. (2005)
to be adapted as soon as a particle is located at the edge of the flow field, i.e., when
the cube representing the particle overlaps the boundary zone. This can be achieved
by folding the cube at the boundary zone, as shown in Fig. 3.53b.
The determination of porosity by means of transforming the particle into cubes is
characterized by an acceptable level of computational complexity and a satisfactory
degree of accuracy. However, we must ensure that the condition:
X
$Cube Cube;i
CV
<1 (3.226)
8i2CV
for Eq. (3.224) is satisfied in order to avoid negative porosity values. In the case
of polydisperse multiphase flows with a broad particle size distribution, negative
porosity values can be obtained if one very small particle (cube) is present in a
fluid cell. Here the volume ratio Cube;i
CV
can take on such a large value that the
unequation (3.226) for a given cube edge length a is no longer satisfied. Although
this unrealistic porosity can be corrected by adjusting or enlarging the cube edge
length, this leads to a clear loss of efficiency due to a significant increase in cube
overlaps.
In the approach advocated by Götz (2006), the calculation of porosity is not
carried out in the fluid cells, but in additionally generated, coarse grid cells
known as average particle grids. This ensures that the averaging of local particle
characteristics is independent of the fluid quantities calculation—and this in turn
means that the resolution of the fluid grid can be varied when detached from the
particle size. After carrying out an interpolation, the interphase values such as
porosity and momentum transfer are assigned to their associated fluid cells (see
Fig. 3.31). To approximate the porosity, the average particle grid can either be
combined with the particle center of mass procedure or the offset method. The
particle diameter is used to determine the grid width of the average particle grid and
a minimum length of around l 2:1dP is proposed (see Fig. 3.52). In polydisperse
systems, the average particle grid method evinces neither a loss of efficiency nor a
(a) (b)
Particle cell
Fluid cell
Fig. 3.54 Determining porosity in complex geometries
loss of accuracy—the minimum grid width of the particle grid is now based on the
largest particle diameter which is present in the computational domain.
For complex geometry problems, the approaches of Link et al. (2005) and Götz
(2006) that use structure grids may lead to inaccuracies at the boundaries, since the
available volume of the control volumes is difficult to calculate (see Fig. 3.53a).
Independent, orthogonal grids can therefore only be used in complex geometries
with a high degree of computational and implementation complexity. In accordance
with Götz, it is for this reason that fluid cells are combined into suitable border-
adjusted particle cells with an appropriate volume (V 9dP3 ) for determining local
porosity (see Figs. 3.52 and 3.54b). Since both the fluid cell (in which a particle is
located) and the volume of all fluid cells (and consequently the characteristics of the
particle cells) are known, porosity can be efficiently determined with a satisfactory
degree of accuracy.
Momentum Transfer
In the calculation of the flow pattern and the particle trajectories in fluid–solid flows,
the interaction forces occurring between the two phases (fluid $ particles) play a
decisive role. As per Newton’s third axiom, the force exerted by the fluid phase on
the solid phase must be equal to the force of the fluid phase acting on the particle
phase, but with opposite signs. The change in momentum in the fluid caused by the
particle phase is determined by using the velocity changes of the individual particles
along their trajectories. According to the Particle Source In Cell Method (PSIC)
developed by Crowe et al. (1977), the particle–fluid interaction for a given control
volume is obtained by the sum of the changes in momentum of all the particles
which have moved through the control volume in the fluid time step size f and
which are present in the pertinent control volume N CV :
1 X
NP N
X

CV
E .j/ .j1/
FP!f D mPi wEPi wEPi
f jD1 iD1
(3.227)

E E E
FP;Vol;i C F P;Cont;i C FP;Adh;i j :
Here the indices .j/ and .j 1/ denote the sizes of the current or the previous
particle time step. NP represents the number of particle time steps required for the
calculation of a fluid time step f . The particle-to-fluid interaction must be reduced
by the volume, contact, and adhesive forces, since these forces—although they have
to be addressed in the calculation of the particles’ change in momentum—do not
result from the momentum exchange with the fluid phase. According to Crowe
et al. (1977), the momentum transfer term fEP!f D FEP!f =V CV is included in the
fluid-balance equation (3.216) as a fully explicit, i.e., already-calculated or already-
known quantity. This leads to convergence problems in the case of dense fluid–solid
flows, since the Navier–Stokes equations become stiff at high loadings or with high
differential velocities as per (3.227). A semi-implicit method is usually used, since
the fully implicit determination of momentum transfer leads to conflicts regarding
the appropriate model selection for calculating the resistance coefficient (interphase
momentum transfer coefficient) ˇ (as explained below). Feng and Yu (2004a) state
that the coupling of the fluid and disperse phases—which are modeled on different
length and time scales—can be carried out in three different ways. In scheme 1, the
observance of this third Newtonian axiom cannot be guaranteed, as the force exerted
by the particles on the fluid is determined similar to the two-fluid method by means
of local arithmetic averaging:
2 0 13
1
N CV
X
FEP!f D ˇ wEf wEP V CV D ˇ 4wEf @ CV wEPi A5 V CV : (3.228)
N iD1
The force exerted by the fluid on the particle phase is calculated separately for
each particle, dependent on the respective particle velocity:
FEf !P;i D FEP;drag;i C FEP;Bas;i C FEP;Saf ;i C FEP;pr;i C FEP;Rm;i C FEP;Mag;i : (3.229)
The variable ˇ denotes the resistance coefficient and wEP the average particle
velocity in a fluid cell. Although this scheme was mainly used in the early
development phase of coupling modeling, it can still occasionally be found in
the relevant literature (Tsuji et al. 1993; Hoomans et al. 1996; Limtrakul et al.
2003; Götz 2006). According to scheme 2, the force for particle-fluid coupling is
determined by local averaging as shown in scheme 1 and as per Eq. (3.228). In
the case of monodisperse systems, the force thus obtained FEP!f is then equally
distributed on the particles that are present in the control volume V CV :
FEP!f
FEf !P;i D CV : (3.230)
N
Here N CV denotes the number of particles in the fluid cell and FEf !P;i is the fluid
force acting on the particle i. Although scheme 2 satisfies the third Newtonian axiom
and is therefore used by many authors (Mikami et al. 1998; Kaneko et al. 1999;
Han et al. 2003) the description of the momentum exchange is inaccurate from a
physical standpoint. The development of a suitable method for determining average

particle velocity is also very difficult, especially in polydisperse systems. In contrast
to scheme 2, the fluid force acting on the individual particles is first calculated in
scheme 3 as per Eq. (3.229); the particle force acting on the fluid of the fluid cell in
question can then be determined from the sum of these forces as follows:
2 CV 3
X
CV
N XN

FEP!f D FEf !P;i D ˇ4 wEf wEPi 5 V CV (3.231)
iD1 iD1
The above-described stability and accuracy problems which occur in schemes 1

and 2 no longer take place in scheme 3—and this has made it very popular with
many authors (Link 2006; Kafui et al. 2002; Hoomans et al. 2000; Zhou et al.
2002a,b; Li and Kuipers 2003; Feng and Yu 2004a) since its introduction by Xu
and Yu (1997). The resistance coefficient ˇ (which can be regarded as a momentum
transfer coefficient between the two phases as a result of resistance) is a function
of the particle Reynolds number ReP and the porosity $f . The modeling of the
resistance coefficient can be carried out using various approaches, although the use
of a model is usually only possible for a defined area regarding porosity and the
particle Reynolds number. The selection of the model therefore requires that both
the porosity and the particle Reynolds number in a control volume must be known
in advance. Since the resistance coefficient ˇ must be determined explicitly, the
method of determining the momentum exchange cannot be regarded as being fully
implicit. The semi-implicit procedural method for determining momentum transfer
is advantageous in that the resistance coefficient can be regarded as being constant
during a fluid time step.
The most important approaches for determining the resistance coefficient have
been compiled below, together with definitions of their ranges of application. The
most commonly used model combination consists of two elements: 1) the Ergun
equation (Ergun 1952) which was originally developed for fixed beds:
f 1 $f
ˇErgun D 2
150 1 $f C 1:75ReP ; if $f < 0:8 (3.232)
dP $f
and 2) the correlation as per Wen and Yu (1966) which was proposed for “dilute”
systems:
3 f
ˇWen D 2
sphere 1 $f $f2:65 ReP ; if $f > 0:8 (3.233)
4 dP
Here sphere represents the drag coefficient for an isolated spherical particle and
can be determined (see Schiller and Naumann (1933)) as follows:
(
24
1 C 0:15Re0:687 ; if ReP < 103
sphere D ReP P
(3.234)
0:44; if ReP 103
Fig. 3.55 Comparison of 106
[kg/m s]
different models for the
3
determination of the 105
resistance coefficient as per
Goldschmidt et al. (2004) 104
Resistance coefficient
103
102 (Ergun 1952) and (Wen 1966)

(Foscolo 1982)
10
(Garside 1977)
1
0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Porosity f [-]
with the particle Reynolds number:

ˇ ˇ
ˇ ˇ
$f %f ˇwEf wEP ˇ dP
ReP D (3.235)
f
Here wEP represents the average particle velocity and dP denotes the particle
diameter (monodisperse) or the equivalent particle diameter (polydisperse) in the
control volume in question. The combined model as per Ergun (1952) and Wen
and Yu (1966) evinces a discontinuity in $f D 0:8 (see Fig. 3.55). Compared to the
models of Ergun (1952), Wen and Yu (1966), and Garside and Al-Dibouni (1977),
the approach of Foscolo et al. (1982) predicts the smallest resistance coefficient for
$f > 0:4:

17:3 1 $f f
ˇFoscolo D C 0:336 ReP (3.236)
ReP $f2:8 dP2
whereas the approach of Garside and Al-Dibouni (1977) calculates the largest
resistance coefficient for almost all porosity values, except for the porosity zone
0:8 > $f > 0:75:
s !2
3 $f Rt f
ˇGarside D 0:63 C 4:8 1 $f ReP (3.237)
4Re2t Ref dP2
with
2 s 3
2
ReP ReP ReP
Rt D 0:5 4A 0:06 C 0:06 C 0:12 .2B A/ C A2 5
$f $f $f
(3.238)
and
A D$f4:14
(
0:8$f1:28 ; if $f 0:85 (3.239)
BD
$f2:65 ; if $f > 0:85
The influence of the Foscolo et al. (1982), Garside and Al-Dibouni (1977),
Ergun (1952), and Wen and Yu (1966) models to the characteristics of a fluid–
solid fluidized bed was compared by Goldschmidt et al. (2004). The authors used
the example of the particle diameter dP D 2:5 mm and the dynamic viscosity
f D 18 106 Pa s with a particle Reynolds number of ReP D 318 for
their calculations—and graphically represented the resistance coefficient as being
dependent on the porosity (see Fig. 3.55). As the work group noted, certain variables
such as minimum fluidization velocity and average bed height are heavily dependent
on the resistance model used. And this is why none of the models can be used
universally (Goldschmidt et al. 2004).
Using simulation results that he obtained by means of the Lattice-Boltzmann
method, Hill et al. (2001) derived the following relationship for the resistance
coefficient:
" 2 #
f 1 $f
ˇHill D 2 A C B 1 $f ReP ; if ReP > 40 (3.240)
dP $f
with the coefficients:

8
<180; if $f < 0:6
p
AD 18$f3 1C p3 64 .1$f / ln.1$f /C16:14.1$f /
1$f C 135
: 2
; if $f > 0:6
.1$f / 1C0:681.1$f /8:48.1$f /2 C8:16.1$f /3
2
B D 0:6057 1 $f C 1:908 1 $f $f2 C 0:209$f3
(3.241)
It should be noted that the expression for A differs slightly from the current
Lattice-Boltzmann data, as per Hill et al. (2001). For a detailed discussion on this
subject, please refer to the work of Benyahia et al. (2006). Based on the work of
Hill et al. (2001) and on a broader data set, Beetstra et al. (2007) developed a similar
approach for the resistance coefficient—but his method was more accurate:
" 2 #
f 1 $f
ˇBeetstra D 2 A C B 1 $f ReP ; if ReP < 1000 (3.242)
dP $f
with

q
18$f4
A D180 C 1 C 1:5 1 $f
1 $f
h i (3.243)
0:31 $f1 C 3$f 1 $f C 8:4Re0:343
P
BD
.2$f 2:5/
1 C 103.1$f / ReP
This model is also more useful for practical applications, since it provides
satisfactory results for particle Reynolds numbers up to 1000.
3.6.6 Calculating the Particle Time Step Size
Different time step sizes are used in the simulation to calculate the time-dependent
movement of the solid and the fluid phases. While the fluid time step f is constant
and is used to solve the fluid balance equations and the fluid–particle interactions,
we can assume that the particle time step size P is variable or constant, depending
on the selected particle–particle/wall interaction model. If the single-particle method
is combined with deterministic collision detection in the case of the hard sphere
model, calculation of the particle phase occurs with adaptive particle time step
size—but in the case of the soft sphere model calculation takes place with constant
particle time step size. Determination of the particle time step size in the hard sphere
model differs from that of the soft sphere model in that the hard sphere model is an
event-based method (Hoomans et al. 1996). Here it is assumed that no collision
occurs between two successive particle time steps and that a particle may collide
with another particle or with the wall only at the time C P . Starting from the
last particle time step, the time a particle i requires to come into contact with a
possible collision partner j is calculated from:
rij wEPij
E
Pi .j/ D
wE2Pij
r h
2 2 i (3.244)
rEij wEPij wE2Pij E
r 2ij rPi C rPj
; 8j 2 A
wE2Pij
Here A D f0; 1; : : : ; Ng represents a list in which all the particles and the walls
of the computational domain are stored. If the scalar product is rEij wEPij < 0, the
particles move towards one another, whereas in the case of rEij wEPij > 0 the particles
move away from one another—and a collision can be excluded (see Fig. 3.27). The
minimum of all Pi .j/ of particle i with the possible collision partners j (8j 2 A)
is the so-called collision time P;col .i/ of the particle i:
P;col .i/ D min.Pi .j//; 8j 2 A (3.245)
For the entire computational domain, the minimum collision time is P;col .i; j/
and is obtained from:
P;col .i; j/ D min.P;col .i//; 8.i; j/ 2 A (3.246)
We then add P;col .i; j/ to the last minimum collision time (within the current
fluid time step size):
0
P;acc D P;acc C P;col .i; j/ (3.247)
To reduce the level of computational complexity, only the particle i and its
collision partner j are moved to their collision positions at the point in time
C P;acc —here the distance traveled in each case is the result of the product
of the old velocity and the current minimum collision time P;col .i; j/. Now
that the collision has been determined, the calculation of the momentum transfer
between the two collision partners is carried out as per Eq. (3.152). We subsequently
update the translational and rotational velocities of the colliding particles as per
Eqs. (3.141) and (3.142). In the next step, a new minimum collision time is
detected—and the described sequence is repeated (see Fig. 3.62). This cycle runs
until the accumulation time P;acc is greater than or equal to the fluid time step size
f . When this occurs, all the particles of the computational domain are moved to
their new positions and the distance traveled by particle k is determined as follows:

xEk D wEk f .P;acc P;col .i; j// ; 8k 2 A (3.248)
Here the values for P;acc and P;col .i; j/ which are stored in the memory after
the cycle has terminated must be inserted into Eq. (3.248).
In the soft sphere model, the fluid time step size is subdivided into several
constant particle time step sizes P . Using the particle time step size and in
most cases the explicit Euler method, the translational and rotational velocities of
the particles are determined by solving the momentum conservation and angular
momentum conservation equations:
Z P
C
X
1
wEP . C P / D wEP ./ C FEPk ./d
mP k
(3.249)
.j/ .j1/ P E
) wEP D wEP C FP;compl
mP
Z P
C
X
1
˝E P . C P / D ˝E P ./ C E Pk ./d
M
JP k
(3.250)
.j/ .j1/ P E
) ˝E P D ˝E P C M P;compl
JP
The indices .j/ and .j 1/ characterize the appropriate size for the current and
previous particle time steps. The particle’s current position and rotation angle can
be calculated from the time integration of the latter two equations:
Z P
C
.j/ .j1/ .j/
xEP . C P / D xEP ./ C wEP ./d ) xEP D xEP C P wEP (3.251)

Z P
C
'EP . C P / D 'EP ./ C E P ./d ) 'E.j/ D 'E.j1/ C P ˝E .j/ (3.252)
˝ P P P

With regard to computational effort, the Euler polygonal traverse draft method
(explicit Euler method) is of the first order (O.N/)—and it is only slightly time-
consuming in terms of implementation. Despite these advantages, unstable behavior
and inaccuracies in the conservation of energy occur in the case of large particle time
step sizes, with the result that a higher-order method, such as a multi-step procedure
or the Runge–Kutta method is recommended (Van der Hoef et al. 2006). However,
higher order methods may be disregarded, since all the methods provide good results
with a sufficiently small particle time step size—and we must select a small particle
time step for resolving the force curve during a collision in any case. In determining
the particle time step size, the following points must be considered:
1. The particle time step size must be chosen in such a way that the particle
trajectory is approximated with acceptable accuracy during the free flight phase.
This criterion must be considered—especially in the case of turbulent fluid–solid
flows—because the interaction forces of the fluid acting on the particle can be
subject to strong temporal and spatial fluctuations. Turbulence is often neglected
in the simulation of fluid–solid flows with solids loadings greater than 0.001
($P D 1 $f > 0:001 in each control volume) (Elghobashi 1994, 2006). The
temporal and spatial gradients of the fluid phase are relatively small as a result,
so that the influence of the fluid behavior on the determination of the particle
time step can be disregarded. The assumptions made to simplify the problem are
usually invalid for practical applications such as the circulating fluidized bed
or pulverized combustion. Disregarding turbulence is associated with serious
errors in the simulation results—these are either caused by high velocities in
the real system or are the result of the simultaneous occurrence of zones with
great differences in porosity. Great efforts in terms of meaningful experimental
and numerical investigations must therefore be made in order to gain a better
understanding of turbulence–particle interactions.
2. The particle time step size must be adapted to the required degree of accuracy
in the approximation of the tangential and normal contact force curves during
a particle–particle/wall collision. In the case of the linear spring-damper model,
the duration of a particle collision can be determined from the damped oscillation
equation (3.169) or (3.182) for the normal or tangential direction (as per Cundall
(1979)). The contact time describes the collision duration and corresponds to the
duration of the period T D =P . If the total contact time is resolved by NT
sub-time steps, we obtain the sub-time step size in the normal direction from:
s
Tn 2 mPij;min
Tn D D D 2
(3.253)
NT NT nP NT kPn 4 ˛P;Da .en /
and in the tangential direction from:

s
Tt 2 7 mPij;min
Tt D D D 2
(3.254)
NT NT tP NT 2 kP 4 ˛P;Da
t
.ˇ t /
Here ˛P;Da .en / and ˛P;Da .ˇ t / are determined from Eq. (3.167) and
Eq. (3.176). The smallest reduced mass mPij;min amounts to 0.5 mP in a
monodisperse system and 0.5 mP;min in a polydisperse system. If only the
absolute values after the collision are of interest, NT D 10 to 20 sub-time steps
suffice for an approximation. Precise course calculations of the contact force
curves, however, require a significantly higher number of sub-time steps (with
dependence on the spring constant). Götz (2006) compared the course of normal
penetration depth •n for a linear spring-damper contact model (as a function
of time) with different damping parameters ˛P;Da .en /. When we increase the
damping ratio in the oscillation equation, the contact time T n increases—
and consequently the sub-time step size T also increases. In addition, the
maximum penetration depth •nmax of the locus shifts to smaller values and •nmax
is achieved at an earlier point in time (see Fig. 3.56a). If the selected sub-time
step size is too large, as shown in Fig. 3.56b, the collision partners can already
exceed the physically meaningful, maximum penetration depth •nmax by •n
within the first sub-time step if their movement is linear and unrestrained. This
not only leads to an overestimated spring force due to the excessive depth of
penetration (•nmax C •n ), but also to an overestimated damping force caused by
(a) n (b ) n
n
max n
n n
max max
No contact force Spring force only Spring and damping force

( P,Dä (en) = 0) ( P,Dä (en) = 1.5)
Fig. 3.56 Penetration depth course in the normal direction as a function of time
the excessive relative velocity (wEnPij C wEnPij ). In this case, a too-large contact
force in the normal direction is calculated as per Eq. (3.162)—and this leads to a
faulty energy balance, since violation of the third Newtonian axiom takes place.
3. The particle time step size must be selected in such a way that each particle is
registered in good time. Regardless of the relative velocity, neither of the two
collision partners may penetrate too far into the other before the collision is
detected and the appropriate contact forces counteract the particle movement.
As already mentioned, too-large penetration depths result in unrealistic spring
and damping forces and thus lead to an erroneous energy balance. To detect
a collision in good time, a maximum path length is needed, one which both
collision partners can cover together within one sub-time step. To this end, the
maximum normal penetration depth is determined using Eq. (3.169):
ˇ ˇ
ˇ n ˇ
n
ˇ.wEPij;max /.0/ ˇ DnP P
•nmax D q exp arctan (3.255)
2 2 P
n
DnP
nP C DnP
Here the normal time constants DnP and nP are calculated as per Eqs. (3.170)
or (3.171) for the greatest reduced mass mPij;max , since the maximum penetration
depth increases for large masses. The normal sub-time step size •n , in which
the maximum penetration depth is traveled, is given by:
•nmax
•n D ˇ ˇ
ˇ n ˇ
ˇ.wEPij;max /.0/ ˇ

n (3.256)
1 DnP P
D q exp n arctan
2 2 D n
nP C DnP P P
The maximum tangential penetration •tmax and tangential sub-time step size
•t are determined in a similar way. While maximum penetration depth is a
function of relative velocity, the sub-time step size evinces no dependence on the
relative velocity. Götz (2006) found that a ratio of N• D 0.2 for the maximum
path length had a positive influence on the maximum depth of penetration:

n
N• DnP P
•n D q n 2 exp arctan (3.257)
n 2 nP DnP
P C DP
In this case, •n;t Tn;t (with NT D 10) applies for a visco-elastic collision
and •n;t D Tn;t for the purely elastic collision. To ensure the conservation of
energy, the previously calculated sub-time step sizes Tn and Tt , or •n and
•t must be identical and this results in the following relationship between kPn
and kPt :
2

kPt 7 4 ˛P;Da .en /
D 2
(3.258)
kPn 2 4 ˛P;Da .ˇ t /
In the two previously mentioned time step criteria, the normal spring constant
is determined as per Eq. (3.163). Equations (3.174) and (3.258) are available
for the calculation of the tangential spring constant. In Table 3.5, the tangential
spring constant kPt is calculated for the same collision configuration. The collision
partners are two identical spherical glass particles with a radius of rP D 1 mm
and the material properties P D 0:17, GP D 31 GPa (see Table 3.3), ˇ t D 0:33,
and en D 0:97 (Link 2006).
The approaches described above for calculating the normal and tangential
spring constants use only material properties and result in values of very high
magnitude. The resulting small sub-time step sizes can hardly be realized with
the computing power available today. Although the spring constants determined
in this way approximate reality satisfactorily, relative collision velocity is not
addressed in the models, so penetration may be unrealistic in the case of
a sufficiently high relative velocity (see Fig. 3.57). Since no limitation to a
maximum penetration depth exists, an additional criterion must be defined to
prevent unphysical penetration of particles or walls. It is specified by definition
that a penetration counts as unrealistic when the maximum penetration depth
is greater than the smallest particle radius (•nmax > rP;min ). When we apply the
condition •nmax rP;min , a minimal normal spring constant can be determined as
Table 3.5 Calculation of the tangential spring constant kPt

As per Götz (2006) (Eq. (3.174)) As per Link (2006) (Eq. (3.258))
kPn 1:1 109 1:1 109
kPt 1 109 4 109
n
n
wPij,3 n n n
wPij,1 < wPij,2 < wPij,3
n
wPij,2 n n n
,1 ,2 ,3
n n n n
wPij,1 max,3 max,2 max,1
ˇ ˇ
ˇ ˇ
Fig. 3.57 Diagram illustrating the dependency between •nmax and ˇwEnPij ˇ
follows:
3 ˇ n ˇ2
4 rP;max
D %P ˇwEPij;max ˇ
n
kP;min
3 •n 2
max
2 0q 13 (3.259)
6 2˛P;Da .e /
n
B 4 .˛P;Da .en //2 C7
exp 4 q arctan @ A5
2 ˛P;Da .en /
4 .˛P;Da .en //
The maximum relative velocity wEnPij;max and the maximum penetration depth
•nmaxmust be specified here. The minimum tangential spring constant kP;min t
is
n n t
determined from Eq. (3.258) using kP;min . The variables kP;min and kP;min can now

be used to calculate T D Tn D Tt and • D •n D •t . The particle
time step size P can then be calculated from the following minimum function:
P D min .T I • / (3.260)
If the normal spring constant and the particle time step size are determined
using Eq. (3.259) and Eq. (3.260), respectively, this ensures that both the courses
of the locus (penetration depth) and the force curves can be approximated with a
satisfactory degree of accuracy—and that unphysical penetration of particles and
walls is avoided. With decreasing spring stiffness and the resultant increasing
particle time step size, a more concentrated decrease in total particle volume
occurs as a result of larger penetrations (see Fig. 3.58a). A full penetration during
a particle–wall collision represents the worst case scenario, since the particle
leaves the computational domain and is no longer available for the following
calculation (see Fig. 3.58b).
The use of exact spring constants is difficult to achieve in practice because
of long processing times and limited computing capacity—and this is why
we usually focus on reducing the order of magnitude. To find an acceptable
compromise between efficiency and the accuracy of results, Alobaid et al. (2010)
(a) (b)
n 2 n 7
kP = 3 10 N/m kP = 3 10 N/m
3 3
N = 25 10 N = 25 10
Fig. 3.58 Influence of spring stiffness on the penetration behavior of collision partners
105
10 ms
Average computational time
104 20 ms
30 ms
per time step [s]
103
102
10
1
3 102 3 103 3 104 3 105 3 106 3 107 3 108
n
Spring stiffness kP [N/m]
Fig. 3.59 Average computation time required for various spring constant values (Alobaid et al.
2010)
examined the influence of spring stiffness on the required computational time.

To this end, three series of experiments were performed, using 10 ms, 20 ms,
and 30 ms fluid time step sizes. 25000 identical glass beads with a diameter of
2.5 mm and a density of 2500 kg/m3 were used for the calculations. Simulations
with spring constants of different orders of magnitude were carried out in each
series of experiments. In Fig. 3.59, the average computation time per fluid time
step size is shown as a function of the spring constant.
We can see that all three graphs have an almost constant slope for the different
fluid time step sizes. The choice of the fluid time step size has no discernible
influence on the slope of the graphs here. If we examine the computational times
for the spring stiffnesses 3 105 N/m and 3 107 N/m with a fluid time step
size of 10 ms, for example, we can see that increasing the spring constant by two
orders of magnitude results in an increase in the computation time of one order of
magnitude. In general, the following relationship can be derived for the average
computational time per fluid time step size T f in the case of a logarithmic plot
of the abscissa:
p n
T f kP (3.261)
It should be noted that a fluid time step size usually consists of several particle
time steps. The general opinion is that in the case of identical simulation duration
periods, an increase in the fluid time step size will result in an acceleration
of the simulation. Alobaid et al. (2010) were able to show, however, that this
relationship need not necessarily apply. To this end, he examined the influence
of the fluid time step size on the required computational time per fluid time step
size with otherwise identical simulation configurations and the same simulation
duration period (120 ms). A millisecond fluid time step size was subdivided into
eleven particle time steps. In this particular case, an increase in the fluid time
step size resulted in no appreciable acceleration of the calculation (see Fig. 3.60).
The underlying reason for this is because, on the one hand, the ratio of fluid to
particle time step size is greater than unity and, on the other, the computational
time required to calculate the particle phase accounts for a significantly larger
proportion of the total computational time than the computational time needed to
calculate the fluid phase; this is due to the great number of particles involved.
From the course of the curve, we can assume that even fluid time step sizes
smaller than 15 ms do not cause any significant increase in computational time.
Small fluid time step sizes lead to more accurate results in the simulation—and
that is generally the objective for practical applications—but reducing the fluid
time step size too much will result in a significant increase in computational time.
This gives rise to the following question—if we reduce the fluid time step size
in a specific case, which ratio of fluid to particle time step size will start to lead
to a noticeable increase in computational time? In order to answer this question,
further series of simulations must be carried out to determine the influence of the
fluid time step size on the computational time.
Computational time per
fluid time step size [s]
Fluid time step size [ms]
Fig. 3.60 Computational time when varying the fluid time step size (Alobaid et al. 2010)
3.6.7 Simulation Procedures
This chapter covers the flow chart of the soft sphere model (see Fig. 3.61) and that
of the hard sphere model (see Fig. 3.62). Calculation examples for the DEM model
can be found in Sect. 4.6.
Flow Chart of the Soft Sphere Model
To calculate a fluid–solid flow using the soft sphere model, we require the geometric
data of the problem domain to generate the fluid grid (and possibly also the average
particle grid and the particle search grid). The multi-grid method is one option for
reducing the level of computational complexity involved in calculating the fluid
phase. To further accelerate the simulation, we can use parallelization, i.e., where
the computational domain is divided into several blocks and each sub-domain
is assigned to one processor. Data transfer between the blocks, which is carried
out by means of special software (e.g., MPI) requires that the boundary cells of
adjacent areas are linked with one another. In the next step, we define the boundary
conditions, such as the inlet mass flows, the fluid time step size, the number of
particles, and the material properties of the fluid and solid phases. After specifying
the particle size distribution function, the particles can be generated and distributed
anywhere in the computational domain. The reservation and initialization of the
solid and fluid variables, including velocities, pressure, and porosity must now be
carried out. To calculate the fluid phase, the continuity and momentum equations
are discretized—here the generated linear equations are solved iteratively. A direct
solution of the Navier–Stokes equations for the fluid phase is not possible, because
the pressure is not yet known—and its gradients are included in the momentum
equations. This is why the pressure correction equation is introduced, through
which the mass conservation kinematically restricts the velocity field, i.e., the
pressure correction ensures the conservation of the continuity equation (in case of
incompressible flows). The velocity and pressure fields of the fluid phase are stored,
then transferred to the average particle grid by means of averaging. The pressure
and velocity gradients of the fluid are determined in the average particle cells. Now
we can perform the calculation of the moment of force and volume forces acting on
the particle and also calculate the fluid–particle interaction and short-range forces
(which are themselves surface forces) between the particles. The translational and
rotational velocities of the particles and their new positions and rotation angles
are obtained from the momentum and angular momentum conservation equations.
Using the current location of particles, the particles are assigned to the different
grids (fluid grid, average particle grid, and particle search grid). The momentum
transfer from the particle to the fluid phase and the determination of porosity is
carried out only when the sum of the sub-time step sizes has attained the value of
the fluid time step size. A data backup of the particle phase is then carried out and a
check performed to ascertain whether or not the predetermined number of fluid time
Start
Reading in of geometry data and decomposition of the computational domain

Generation and distribution of the particles in the computational domain
Reservation and initialization of the fluid and solid variables
Updating of macroscopic
Data backup of
the fluid phase
Solving of the momentum
conservation equations for values
the fluid phase
Calculation of volume
Fluid phase
forces, fluid-particle
Mass balance interaction forces
completed and moments of force
satisfactorily? Yes
No Deterministic
collision detection
Solving of the pressure
correction equation
Determination of short-range
forces and moments of force
Time loop
Solving the equations of
Particle phase
No Number of fluid motion for the particle phase
time steps complete?
Updating of particle location,

Yes
generation/deletion
of particles
the particle phase
End
Data backup of
Assignment of particles (fluid

grid, average particle grid
and particle search grid)
Particle time step No

sizes complete?
Yes
Momentum transfer and

determination of porosity
Fig. 3.61 Flow chart for the calculation of a fluid–solid flow using the soft sphere model (Alobaid
et al. 2013)
Start
Reading of geometry data

Generation and distribution of the particles in the computational domain
Reservation and initialization of the fluid and solid variables
Solving of the momentum

conservation equations for
the fluid phase Data backup of
n the fluid phase
In: wfn-1, pn-1, nf , fP f
Out: wfn , pn
Volume forces, fluid-particle
No interaction forces
In: wfn, pn, wPn , r n Out: wPn+1/2
Number of fluid
time steps complete?
Determination of all
collision times
Yes (i)
P,col
End
Minimal collision time Updating of all
(i,j) collision times
P,col
the particle phase
Data backup of
Adding up the minimal Carrying out of procedural

collision times method for collisions
n
In: wPij Out: wP(n+1/2) + P,col (i,j)
P,col(i,j)
(0)
P,acc = P,acc +
Movement of particles i and j

Collision time No to their collision positions
complete?
P,acc > f In: (i,j), ri,jn Out: ri,jn+ P,col (i,j)
P,col
Yes
Updating of particle location
In: wPn+1, r n Out: r n+1
Momentum transfer and

determination of porosity
n+1 n+1
In: wPn+1, r n+1 Out: , n+1
f , fP f
Fig. 3.62 Flow chart for the calculation of a fluid–solid flow using the hard sphere model
steps has been attained. If this is not the case, the entire algorithm is run again until
all the fluid time steps are complete.
Flow Chart of the Hard Sphere Model
The flow chart of the hard sphere model is similar to that of the soft sphere mode in
design—it is the type of collision detection that constitutes the essential difference
between the two models (see Fig. 3.62).
3.7 Solution Algorithms
3.7.1 Introduction
The problems an engineer has to face have always been complex—and to calculate
a solution, he was often forced to simplify many details of well-known models,
simply because he did not have the proper computational means at his disposal.
With today’s computers, however, the performance of which is increasingly pushing
the envelope, the modern engineer can now program—and solve—even the most
complex problems or systems of equations in the form of a computer program.
Mathematics has long been developing relevant algorithms to solve complex
systems of equations—but it is only through computers that these algorithms show
their true worth—and they also be refined. Table 3.6 lists several types of equation
systems with examples from the energy sector and their solution algorithms.
Not all solution algorithms are based on analytical approaches. There are two
reasons for this:
1. no analytical solutions have been found for many complex systems of
equations—and it is very often doubtful that any will be found;
2. the implementation of a computer program can often be used for more problems
if we do not use analytical procedures.
This leads to a new problem area, namely the field of numerical errors—the engineer
must know which numerical algorithm to use to solve a problem, under which
boundary conditions the algorithm applies and what errors to expect. An engineer
can never assume that the algorithm will also calculate the physically correct result
even in the case of convergence. This is evident in the fact that even analytical
methods such as the Gaussian algorithm cannot calculate correctly—because a
computer can only calculate with rational numbers, not real ones.
Table 3.6 Classification of systems of equations and solution algorithms

System of equations Examples Solution algorithm
Linear system of equations Energy and mass balances Gaussian algorithm TDMA,
LU Decomp.
Non-linear system of Transport equations Newton-Algorithm
equations
Ordinary differential system Controller Euler, Runge–Kutta,
of equations Adam–Bashforth,
Predictor-Corrector method
Partial differential system of Fluid flows Finite volume method
equations
Differential algebraic Combined equations Predictor–Corrector method
system of equations
3.7 Solution Algorithms 293
This is why the principles of the algorithms used in the book will now be briefly
introduced in this chapter—and the following chapters have been adapted from
Bronstein et al. (2000), Papula (1994), Patankar (1980), and Press et al. (1989).
3.7.2 Systems of Linear Equations

Representation of the Equations and Solvability
As per Papula (1994), a linear system of equations with n variables and m equations
in the following form:
a11 x1 C a12 x2 C C a1n xn D b1

a11 x1 C a22 x2 C C a2n xn D b2
::
:
am1 x1 C am2 xv C C amn xn D bv
can be represented compactly using vectors and matrices.

0 1 0 1 0 1
a11 a12 a1n b1 x1
B a21 a22 a2n C B b2 C B x2 C
B C B C B C
ADB : :: :: C ; bE D B : C ; xE D B : C
@ :: : : A @ :: A @ :: A
am1 am2 amn bm xn
The matrix A is known as the coefficient matrix, the vector bE is the vector of
the right-hand side, and the vector xE is the solution vector. The linear system of
equations can then be presented as follows, using matrix notation:
AE xE D bE (3.262)
A linear .m; n/ equation system of the form A xE D bE is solvable if the rank r of

the coefficient matrix A is equal to the rank of the coefficient matrix extended by
E
the vector on the right-hand side .Ajb/:

Rg.A/ D Rg AjbE D r
The rank describes the number of rows of the triangulated matrix A and of the
extended triangulated matrix .AjbE / (also staggered system of equations), which are
not equal to zero. Triangulation is carried out using equivalent transformations of
matrices—and these transformations can be automated by means of the Gaussian
algorithm.
If the ranks are not identical, no solution exists—we call this a singular system
of equations. If the ranks are equal, we must differentiate between the following
cases:
1. If r D n, exactly one solution exists.
2. If r < n, an infinite number of solutions exist. Here nr parameters can be freely
chosen.
For the special cases of the quadratic, linear (and inhomogeneous) systems of
equations, i.e., n D m, singularity can be ascertained by means of the determinant
of the matrix A. If
det .A/ ¤ 0;
the matrix is nonsingular and only one solution exists.
Gaussian Algorithm
The Gaussian algorithm can be used to solve a linear system of equations (as per
Press et al. (1989) and Papula (1994)). The algorithm triangulates the extended
coefficient matrix.
0 1
a1;1 a1;2 a1;n1 a1;n b1
Ba b2 C
B 2;1 a2;2 a2;n1 a2;n C
B C
B a3;1 a3;2 a3;n1 a3;n b3 C
B: :: :: :: :: C
B: C
B: : : : : C
B C
@ am1;1 am1;2 am1;n1 am1;n bm1 A
am;1 am;2 am;n1 am;n bm
+
0 1
a1;1 a1;2 a1;n1 a1;n b1
B0 a2;2 a2;n1 a2;n b2 C
B C
B C
B0 0 a3;n1 a3;n b3 C
B: :: :: :: :: C
B: C
B: : : : : C
B C
@0 0 am1;n1 am1;n bm1 A

0 0 0 am;n bm
The Gaussian algorithm now performs i D 1 : : : m elimination steps: zeros are

after each step i in the column i of the extended coefficient matrix below the row i.
In one elimination step, each row i is multiplied by the pivot element and subtracted
from the row j D i C 1 : : : m:
Index of the elimination step i D 1:::m

Index of the rows j D .i C 1/ : : : m
Index of the columns k D i:::n
aj;i
aj;k D aj;k ai;k
ai;i
„ƒ‚…
Pivot element
aj;i
bj D bj bi
ai;i
If division by small numbers occurs, this leads to serious numerical errors. To

reduce these division errors, we try to maximize the element ai;i by means of row
and column exchange operations. Since row exchange operations require much less
computational time than column exchange operations, we often omit the exchanging
of columns. We then speak of a simplified instead of a full pivot search. The
simplified pivot search takes place before each elimination step:
1. On the elimination step i the largest element in the column i is sought starting
from the row i
2. The row with the largest element in the column i is replaced by the row i.
When all m elimination steps have been performed, triangulation of the extended
coefficient matrix is complete. If the matrix is nonsingular, the solution vector can
now be calculated using the backup substitution.
bm
xm D
am;n
Index of the rows j D .m 1/ : : : 1
X n
1
xj D bj aj;k xk
aj;j kDjC1
Gauss–Seidel Method
The Gauss–Seidel method (as per Bronstein et al. (2000)) is a single-step iterative
method for solving systems of linear equations. It is based on an estimated solution
vector xE , which is then improved in each iteration step.
The Gauss–Seidel method is derived from the Jacobi method, where each
equation fi is solved using the variable xi , with the proviso that all diagonal elements
do not equal 0.
Index of the rows i D 1 : : : n

.C1/ bi X
n
aik ./
xi D x
aii aii k
kD1Ik¤i
The solution vector xE is thus improved in each iteration step. The Jacobi method is
not covered in this book, since—in contrast to the Gauss–Seidel method—it has very
simple convergence criteria. While the Jacobi method calculates the solution vector
xE.C1/ from the solution vector in the preceding iteration step xE./ in one single step,
the Gauss–Seidel method attempts to augment the following individual steps with
.C1/
the enhanced information (from the past individual steps) of each component xi
.C1/
in the vector xE .
Index of the rows i D 1 : : : n

bi X aik .C1/ X
i1 n
.C1/ aik ./
xi D xk x
aii kD1 aii a k
kDiC1 ii
The Gauss–Seidel method generally converges faster than the Jacobi method.
Tridiagonal Matrix Algorithm
Quadratic tridiagonal coefficient matrices (tridiagonal matrix algorithm, TDMA)

are used when flow problems in single-tube models are to be solved by means of
finite volume methods. Only the main diagonal and the two subdiagonals are given
values—the remaining elements are all zero.
0 10 1 0 1
amd 1 ausd 1 0 0 0 0 0 x1 b1
Ba C B C B C
B lsd 2 amd 2 ausd 2 0 0 0 0 C B C B
x2 C b2
B C B C B C
B 0 alsd 3 amd 3 ausd 3 0 0 0 C B C B
x3 C b3
B : :: :: :: :: :: :: C B CDB
:: C ::
B : C B C B C
B : : : : : : : C B C B
: C :
B C B C B C
@ 0 0 0 0 0 amd n1 ausd n1 A @xn1 A @bn1 A
0 0 0 0 0 alsd n amd n xn bn
Tridiagonal systems of equations can be solved very efficiently (e.g., as per

Patankar (1980) and Press et al. (1989)) and do not require a pivot search. The
equation of row 1 states that x1 can be calculated if we know the value of x2 . As per
the equation in row 2, x2 is correlated to x1 and x3 . x1 , however, can be substituted
by x2 using the equation of row 1. This substitution can be performed up to the last
equation and xn . Since the equation in the last row only correlates xn1 and xn , xn can
be calculated in the last step. If we know xn , the other variables can be calculated in
the opposite direction (i.e., backwards).
The algorithm first calculates initial values:
ausd 1
c1 D and
amd 1
b1
k1 D :
amd 1
The forward substitution is then performed:
Index i D 2:::n
ausd i
ci D and
amd i alsd i ci1
bi C alsd i ki1
ki D :
amd i alsd i ci1
The last value can be calculated after the forward substitution:
xn D kn
Backward substitution now takes place:
Index i D .n 1/ : : : 1
xi D ci xiC1 C ki
Line-by-Line Algorithm
According to Patankar (1980), the line-by-line algorithm is a combination of the

TDMA algorithm and the Gauss–Seidel method. It is used to transfer the efficient
TDMA algorithm (for solving linear systems of equations for 1D flows) to 2D
and 3D flows. Figure 3.63 illustrates how the line-by-line-algorithm functions—
the temperature grid of a 2D flow is shown by way of example. The principle also
applies to 3D flows.
We assume that the flow goes through the grid from top to bottom. Each grid
point represents the center of a volume element. In this example, the temperature
is calculated in the volume element. Estimated values must be available before
calculation starts. Boundary conditions are also predefined at the edge of the grid.
The temperatures along a line (black dots in Fig. 3.63) are regarded as variables in
one iteration step, whereas the temperatures in the neighboring volumes (crosses
in Fig. 3.63) are regarded as constants. A tridiagonal system of equations is now
positioned along the variables, in accordance with the shaded areas in Fig. 3.63 and
Fig. 3.63 Temperature grid Variables

of a 2D flow x
Constants
(known from the last iteration)
taking the neighboring elements into consideration. Two different shaded areas are
shown in the figure, one for a boundary condition and one for a center element.
./ ./
cx;y D bx;y C ax1;y Tx1;y C axC1;y TxC1;y
.C1/ .C1/ .C1/
ax;y Tx;y D ax;y1 Tx;y1 C axC1;y TxC1;y C cx;y
The coefficients are derived from the linearization of the partial differential
equation. This iteration step is now repeated for all lines in all coordinate directions
until the desired overall quality is achieved.
The line-by-line algorithm converges very quickly, because boundary values
are immediately written into the computational grid during each iteration step,
regardless of the number of points the grid in question has. The lines should
therefore start (as often as possible) from volume elements in which boundary values
are defined. It is also useful to iterate more often within the flow than across it.
3.7.3 Non-linear Systems of Equations

The Newton Algorithm
An implicit system of equations of n non-linear (or algebraic) equations in the form
0 D f.xE /
E The solution vector for the implicit system of

for n variables has a solution vector x.
equations can often only be determined numerically.
One method for solving non-linear implicit systems of equations is the Newton
algorithm (Press et al. 1989; Bronstein et al. 2000). Based on an estimated solution
vector xE and the assumption that partial derivatives exist, the equations can be
linearized as per Taylor—we thus convert the non-linear system of equations in
the current working point into a linear system of equations—and with this we can
improve the estimated solution vector.
0 1
@f1 xE./ @f1 xE./ @f1 xE./
B @x C
B 1./ @x
2./ @x
n./ C
B @f2 xE @f xE @f xE C
B 2

2 C
B @x @xn C
J./ DB 1 @x2 C
x
B :: :: :: C
B : C
B : : C
@ @fn xE./ @fn xE./ @fn xE./ A

@x1 @x2 @xn
„ ƒ‚ …
./
Jacobian matrix Jx
0 ./ 1 00 .C1/ 1 0 ./ 11

f1 xE x x
Bf2 xE./ C BB 1.C1/ C B 1./ CC
B C B B x2 C Bx CC
0 D B : C CJ./ BB : C B 2: CC
: x BB C B CC
@ : A
./ @@ : A @ :: AA
:
.C1/ ./
fn xE xn xn
„ ƒ‚ … „ ƒ‚ …
Residual Vector of
vector RE./ improvements vE./
J./
x vE./ D RE ./
A linear equation system must therefore be solved in each iteration step. This can
be done using the Gaussian algorithm, for instance. The improved solution vector
can then be calculated as follows:
0 .C1/ 1 0 ./ 1 0 ./ 1
x1 x1 v
B .C1/ C B ./ C B 1./ C
Bx2 C B x2 C Bv2 C
B : C D B : C C fDa B : C
B : C B : C B : C
@ : A @ : A @ : A
.C1/ ./ ./
xn xn vn
Here fDa is a relaxation or damping factor, which reduces the procedure’s

dependency on initial values—and it can also improve convergence behavior.
Variants of the Newton algorithm refine the damping in different ways.
Fig. 3.64 Newton algorithm

for an equation R
x( ) (
x )
x( ) x
The partial derivatives in the Jacobian matrix can also be calculated numerically,
in that the difference quotient is used in the first approximation instead of the
differential quotient.
@fi .x/
E fi .x1 ; : : : ; xi1 ; xi C ; xiC1 ; : : : ; xn /

@xi
The iteration can be stopped when the residual vector RE has achieved the desired
quality. The method is locally quadratic convergent. If the start vector is too far from
the solution vector, however, divergence quickly occurs.
A graphical interpretation of the method using a 1D case is shown in Fig. 3.64.
A tangent is applied to the residual function in the current estimated value. The
intersection of the tangent with the x-axis creates the new estimated value. Graph-
ical interpretations can, however, quickly become confusing in multidimensional
systems of equations.
3.7.4 Relaxation
For the iterative solution of algebraic systems of equations or a parent or higher

order iterative solution scheme (e.g., those that represent the pressure correction
process), it is often desirable to influence the change in the dependent variables
during the course of two consecutive iteration steps, i.e., to optimize the convergence
of the method by strengthening or weakening the corrections. This process is
known as over-relaxation or under-relaxation. In the Gauss–Seidel method, for
example, the convergence rate is relatively low—and an over-relaxation (gain
or strengthening) is often made as a result. The resulting method is known as
“Successive Over-Relaxation” or SOR (see also Patankar (1980), Noll (1993), or
Ferziger and Perić (1999)). In contrast, over-relaxation is not effective in the case of
the line-by-line algorithm and this is why an under-relaxation (weakening) of the
method is carried out.
Under-relaxation is a particularly helpful tool for markedly non-linear problems,
since it avoids a divergence of the iterative method. The numerical solution of
large non-linear systems of equations is therefore usually associated with an under-
relaxation of the method.
The following shows how an under-relaxation can be included in the algebraic
equations used in the pressure correction methods. To do this, we base our calcu-
lation approach on the discretized conditional equation of the general differential
equation for the grid point P (shown in Fig. 3.19) up to the iteration step of the
outer loop.

X
a P P D anb nb C bP (3.263)
nb
1
Converting and adding P gives us
P
1 anb ˚nb C bP 1
P D P C nb
P (3.264)
aP
1
where i denotes the value of the required variable from the previous iteration
step. If we now expand Eq. (3.264) with the relaxation factor Rel and subsequently

convert it, the result is the new conditional equation for the variable P :
aP X aP 1
P D anb nb C bP C .1 Rel/ (3.265)
Rel nb
Rel P
where 0 < Rel 1.

It should be noted at this point that in the case of convergence, the variable
1
i is identical with the i variable. So it follows that Eq. (3.265) devolves
into Eq. (3.263) if convergence applies—i.e., the relaxation factor has no effect
on the required solution, but it does have an impact on the iterative convergence
rate of the calculation. The convergence rate and the stability of the method often
depend on the selection of a suitable relaxation factor, especially in the case of
non-linear systems of equations. In contrast to linear systems of equations, where
relationships exist for calculating an optimal relaxation factor in exceptional cases
(see, e.g., Smith (1978)), an optimal relaxation factor in the case of a non-linear
system of equations (as occurs, e.g., in the flow simulation) can only be determined
empirically. However, this optimal relaxation factor is heavily dependent on the
problem to be solved, the number of control volumes, the sizes of the computational
cells, the time step size (in the case of a dynamic simulation), and the iterative
method itself. No generally valid statements concerning the factors can therefore
be made. This is why (when choosing appropriate factors for under-relaxation), the
experience of the engineer is all-important—he may be able to achieve a high rate

of convergence in the numerical calculation—and in some cases even a convergence
of the method itself. A good strategy here is to use small factors at the beginning
of the calculation and to gradually increase them as iteration continues. If the
solution process diverges, reducing the under-relaxation factors can stabilize the
method and lead to a solution. This approach does not, however, always lead to the
desired objective. In these cases (as per Noll (1993)), the iterative calculation can
usually only be stabilized in conjunction with a time step method—but it has been
shown that larger under-relaxation factors can be used for determining a steady-state
solution than can be used in a dynamic simulation.
In addition to the dependent variables, other variables of the equations can
be subjected to an under-relaxation. This is often necessary when the physical
properties are dependent on the required solution and have to be updated after each
iteration step. One example of this is the under-relaxation of the density of any
substance:
% D Rel %=2 C .1 Rel/ %1 (3.266)
%=2 represents the value of the density after the update, while % denotes the value
for the new iteration step.
Basing their work on the 1-dimensional transient simulation of hot startup proce-
dures of two heat recovery steam generators, Walter and Weichselbraun (2002b) and
Walter (2007a) showed the influence of the under-relaxation factors for pressure,
density, spec. enthalpy, and velocity on the convergence of the four pressure
correction methods SIMPLE, SIMPLEC, SIMPLER, and PISO. The necessary
calculations required for this study were carried out on a staggered computational
grid based on the steam generator models in Sect. 6.3. Majumdar (1988) illustrates
the influence of under-relaxation on the interpolation of the velocities in momentum
balance, using flow calculation on a non-staggered computational grid.
3.7.5 Systems of Differential Equations
Initial Value Problems
In many cases, an analytic solution of differential equations is not possible. How-

ever, the solution functions that exist under general conditions (Cauchy existence
theorem, Lipschitz condition) can be determined numerically. The result of a
differential equation is then a particular solution in the form of a vector of points
that represent the solution function.
In transient processes, we can concentrate the parameters to transform a system
of partial differential equations into a system of ordinary differential equations
(lumped parameter model). This can be done, e.g., by examining changes of state in
subassemblies or by sub-dividing larger units into sections, such as heat exchangers.
In these zones, the time variation of the state variables is in the foreground—
so the changes of state can be described mathematically by ordinary differential
equations. The flows between the individual areas or subassemblies are included in
the parameters.
With this modeling, we can make use of the integrators already available in
various simulation software programs (such as MATLAB/SIMULINK). These are
used to calculate the changes of state in the individual zones. Since each block can
only be processed one after the other, the influence of the flows between the zones
can only be considered explicitly.
Depending on the point at which the boundary conditions of the differential
equations are defined, this is known as initial value problems (boundary condition
at the point D 0) or boundary value problems (boundary condition at the point
¤ 0).
This problem belongs to the standard repertoire of differential calculus and is
of course discussed in numerous textbooks with the help of different approaches—
examples here are Stiefel (1970), Becker et al. (1977), Vesely (2005), or Press et al.
(1992) inter alia.
In the following, the initial value task
yE 0 D fE.; y/
E E 0 / D yE0
y. (3.267)
is dealt with procedurally as shown in Becker et al. (1977). For some functions
fE.; y/,
E exact solutions of Eq. (3.267) are known, but approximation methods must
be used in all other cases. If the independent variable yE D yE0 is given or calculated
for a point D 0 , the result from Eq. (3.267) is as follows:
yE 0 D fE.0 ; yE0 / (3.268)
so the derivative at this point is also known. Figure 3.65 illustrates this.
If the differential equation is of the k-st/nd/rd/th order, it can be transformed into
a system of k differential equations of the 1st order, which is why only the differential
equations of the 1st order are processed further.
The following approaches are mainly used for the numerical solution of the
differential equation (3.267):
Fig. 3.65 Initial value y

problem
y0 y1
0 1= 0+h
The Series Approach
For the unknown function, the approach

1
X
y D y0 C ai . 0 /i (3.269)
iD1
is used, with undetermined coefficients ai . From this, we formally create y0 and

f .; y/ is expanded into a series of two variables, whereby Eq. (3.269) is again used
for y. We thus obtain a generally complicated system for the unknown ai based
on a coefficient comparison. As this method is complicated, it will not be further
discussed here.
The Taylor Series Expansion
All the procedures in this section are based on the principle of considering only
discrete values for the independent variable. This creates a discretized alternative
problem from Eq. (3.267). A fixed step size h is given, as well as
n D 0 C n h yn D y.n / for n 2 Nn (3.270)
While the pair of points .n ; yn / lies on the solution curve of the differential
equation (3.267), .n ; un / denotes an approximation for .n ; yn /.
Using the fundamental theorem of differential and integral calculus, we obtain
the following from Eq. (3.267):
Z1

y1 y0 D f ; y./ d D J.0 ; h/ (3.271)
o
As per Taylor, on the other hand—by reason of y1 D y.0 C h/—we obtain
h2 00 h3 000
y1 y0 D h y00 C y C y0 C : : : (3.272)
2Š 0 3Š
We now look for approaches for J.0 ; h/, with the aim of achieving compatibility
with the right-hand side of Eq. (3.272) in as many powers of h as possible.
The One-Step Method
We know 0 and y0 , so y00 D f .0 ; y0 / is also known. Other values of f are created
for 0 ˛i 1 and combined in such a way that
X
m
J.0 ; h/ ai f .0 C ˛i h; y0 C bi / (3.273)
iD1
is compatible with Eq. (3.272), when suitable choices are made for ai ; ˛i and bi ,
and in as many powers of h as possible. All the values used are derived from the
one interval Œ0 ; 0 C h—hence the name one-step method. An approximation u1 is
therefore determined by means of
X
m
u 1 D y0 C ai f .0 C ˛i h; y0 C bi / (3.274)
iD1
In further steps, approximations un occur on the right-hand side as follows:
X
m
unC1 D un C ai f .n C ˛i h; un C bi / n 2 Nn (3.275)
iD1
The Forward Euler Algorithm
According to Brenan et al. (1995), Ascher and Petzold (1998), and Bronstein et al.
(2000), the simplest method for numerical integration of differential equations is
the forward Euler algorithm. Here the integration intervals are discretized with a
step size iC1 i D hi . In the case of an initial value problem, the initial vector
of the solution functions yE0 is known. Continuing from this point, we can integrate
step-by-step by using the last calculated reference points. The solution function is
expanded using a Taylor series and truncated after the linear term.
yE .iC1 / D yE .i / C hi yE0 .i / C : : : (3.276)
The vector of the first derivative of the solution function can be replaced by the
vector of the explicit differential equations.

yE .iC1 / D yE .i / C hi fE i ; y.
E i/ (3.277)
The forward Euler algorithm is an extremely simple method of integration. The

calculated solution function can deviate greatly from the analytical solution, since
the integration errors add up in each iteration step. The only way to minimize the
errors is to select a very small step size.
The Backward Euler Algorithm
In the case of stiff systems of differential equations, the solutions of explicit solution
algorithms such as the forward Euler may deviate greatly from the analytical
solution (Ascher and Petzold 1998; Brenan et al. 1995). This is why a system
of differential equations is known as stiff, where a very small step size of the
numerical solution procedure has to be chosen in order to obtain acceptable
solutions. Figuratively speaking, stiff systems of differential equations are systems

in which the solution equations evince greatly fluctuating gradients. One example
of this is the solution function of the differential equation y0 D 100.y sin.//.
Stiff differential equations are easier to calculate with implicit solution algorithms,
because the solution quality does not depend so heavily on the step size. One
implicit numerical solution method is the backward Euler algorithm, briefly dealt
with below. If the differential equation system is defined by
yE .0 / D yE0 (3.278)

yE0 D fE .; y/
E (3.279)
it can be solved with the following rule:

yE .iC1 / D yE .i / C hi fE iC1 ; y.
E iC1 / : (3.280)
The geometric interpretation of the backward Euler algorithm is that the slope
is not calculated from the last calculated time step , but from the time step
C 1, which has to be calculated afresh. With each time step, the backward
Euler algorithm creates an implicit system of equations that must be solved—
and a relevant solution procedure (Gauss or Newton) must be used to solve them,
depending on the nature of the equations (linear or non-linear).
The Runge–Kutta Method
As described above,
Z1

yE1 D yE0 C fE ; y./
E E 0 ; h/
d D yE0 C R.
0
is used to approximate the functions R.E 0 ; h/ through a linear combination of

E
functions f .; y/
E with different arguments mit o 1 with
X
m

E 0 ; h/ D
R. ai fE 0 C ˛Ei h; yE0 C bEi (3.281)
iD1
so that the expansion of
X
m

uE1 D yE0 C ai fE 0 C ˛Ei h; yE0 C bEi (3.282)
iD1
is compatible with the Taylor expansion in as many powers of h as possible:
h2 00 h3 000
yE1 D yE0 C h yE00 C yE C yE C : : : (3.283)
2Š 0 3Š 0
To clarify the method, we first look for a solution to this problem in such a way
that compatibility in the powers from h up to h2 is achieved. To this end, two values
kE1 D h fE .0 ; yE0 / kE2 D h fE .0 C ˛E2 h; yE0 C Ě1 kE1 /
are introduced and Eq. (3.282) with ˛E1 D bE1 D 0 and bE2 D ˇE1 kE1 in the form
uE1 D yE0 C a1 kE1 C a2 kE2 (3.284)
is expanded with powers of h. For kE2 , we obtain the Taylor expansion

kE2 D h fE 0 C ˛E2 h; yE0 C Ě1 kE1

D h fE 0 C ˛E2 h; yE0 C Ě1 h fE.0 ; yE0 /
˚
D h fE .0 ; yE0 / C ˛E2 h fE .0 ; yE0 / C Ě1 h fE .0 ; yE0 / fEy .0 ; yE0 / C : : :
And now, as per Eq. (3.284)
uE1 D yE0 C a1 h fE .0 ; yE0 / C a2 h fE.0 ; yE0 / C

Ca2 ˛E2 h2 fE .0 ; yE0 / C a2 Ě1 h2 fE .0 ; yE0 / fEy .0 ; yE0 / C : : : (3.285)
we can write Eq. (3.283) (by reason of yE 0 D fE and yE 00 D fE C fEy fE) in the following
form:
h2 E
yE1 D yE0 C h fE .0 ; yE0 / C f .0 ; yE0 / C fEy .0 ; yE0 / fE.0 ; yE0 / C : : : (3.286)
2
The coefficient comparison between equations (3.285) and (3.286) gives us
a1 C a2 D 1
1
a2 ˛E2 fE .0 ; yE0 / C a2 Ě1 fE.0 ; yE0 / fEy .0 ; yE0 / D fE .0 ; yE0 / C
2
1
C fEy .0 ; yE0 / fE.0 ; yE0 /
2
This system should be fulfilled for all functions fE, fE , and fEy . This results in
1 1
a1 C a2 D 1; a2 ˛E2 D and a2 Ě1 D (3.287)
2 2
These are three equations for each function with four unknowns, so one unknown
can be chosen freely. In
1 1
a1 D 1 ; a2 D and ˇE1 D ˛E2
2 ˛E2 2 ˛E2
˛E2 is the parameter to be selected. This results in the following for ˛E2 D 1=2:

h kE1
kE1 D h fE .0 ; yE0 /; kE2 D h fE 0 C ; yE0 C and uE1 D yE0 C kE2 (3.288)
2 2
However, if we use ˛E2 D 1, we obtain
1E
kE1 D h fE .0 ; yE0 /; kE2 D h fE 0 C h; yE0 C kE1 and uE1 D yE0 C k1 C kE2
2
(3.289)
Eqs. (3.288) and (3.289) are both one-step methods of second order. In general,
we cannot say that one of the formulae is better than the other. This can be different
with differing right-hand sides fE.; yE/.
The approach to achieve compatibility of the powers from h to h4 is of
considerably greater importance. The computational complexity involved is much
greater, but in principle, it gives us nothing new. With
kE1 D h fE .0 ; yE0 / (3.290)

kE2 D h fE 0 C ˛E2 h; yE0 C Ě1 kE1 (3.291)

kE3 D h fE .0 C ˛E3 h; yE0 C Ě2 kE1 C
E2 kE2 (3.292)

kE4 D h fE 0 C ˛E4 h; yE0 C Ě3 kE1 C
E3 kE2 C ıE3 kE3 (3.293)
uE1 D yE0 C a1 kE1 C a2 kE2 C a3 kE3 C a4 kE4 (3.294)
we obtain the following eight equations for ten unknowns per function:
a1 C a2 C a3 C a4 D 1 (3.295)
1
˛E2 a2 C ˛E3 a3 C ˛E4 a4 D (3.296)
2
1
˛E22 a2 C ˛E23 a3 C ˛E24 a4 D (3.297)
3
1
˛E32 a2 C ˛E33 a3 C ˛E34 a4 D (3.298)
4
1
˛E2
E2 a3 C .˛E2
E3 C ˛E3 ıE3 / a4 D (3.299)
6
1
˛E22
E2 C .˛E22
E3 C ˛E23 ıE3 / a4 D (3.300)
12
1
˛E2 ˛E3
E2 a3 C .˛E2
E3 C ˛E3 ıE3 / ˛E4 a4 D (3.301)
8
1
˛E2
E2 ıE3 a4 D (3.302)
24
It can be shown that ˛E4 D 1 always applies. Since we have eight equations with
ten unknowns, we can choose two unknowns freely (2 degrees of freedom).
The Runge–Kutta Approach
By selecting two parameters of the system (3.295), Runge and Kutta expanded
several one-step methods of the fourth order. The method which results from
˛E2 D 1=2 and ıE3 D 1 is very often used.
kE1 D h fE .0 ; yE0 / (3.303)

h kE1
kE2 D h fE 0 C ; yE0 C (3.304)
2 2

E E h kE2
k3 D h f 0 C ; yE0 C (3.305)
2 2

kE4 D h fE 0 C h; yE0 C kE3 (3.306)
1 E
u.0 C h/ D y.0 / C k1 C 2 kE2 C 2 kE3 C kE4 (3.307)
6
To clarify Eq. (3.303), the geometric meaning of this approximation is shown in
Fig. 3.66, using the example of the differential equation y0 D C y where y.0/ D
0:1. The exact solution is y D 0:9 e 1.
Step Size Control
The goal of step size control is to achieve a pre-defined degree of accuracy in the
calculation result—with a minimum of computational time. In zones in which strong
y’ = τ + y h = 1
0.5 τ0 = 0 P
y0 = -0.1
0.4
0.3 y(τ) 1 1 1 1
u1 = y0+ k1+ k 2 + k3 + 6 k4
6 3 3
0.2
0.1 P 1 1 1
y0+ k1+ k 2 + k3
τ0 + 61 h 1 1
6 3 3
0.0 y0+ k1+ k 2
6 3
τ0 τ
P τ0+21 h τ0+ 65 h τ 1= τ 0+h
y 1
y0+ k1 P
6
Fig. 3.66 Example of the Runge–Kutta method
gradient changes occur, many small steps should provide the necessary precision,
while zones with minimal gradient changes should be bypassed by means of a few
large steps.
The simplest type of error estimation upon which a step size control can be
established is based on carrying out the calculation once with the step size h and
once again with twice the size hQ D 2h. The error is then determined from the
difference between the two approximate solutions.
If yEi . C 2h/ is the exact solution at the point C 2h and uE1 and uE2 are two
approximate solutions obtained by simple application of the double step size hQ (or
two times the simple application of the step size h), then yEi . C2h/ can be developed
as follows in a Taylor series expansion:
yEi . C 2 h/ D uE1 . C h/ Q 5 E C O.h6 / C : : :

Q C .h/ (3.308)
D uE1 . C 2 h/ C .2 h/5 E C O.h6 / C : : : (3.309)
yEi . C 2 h/ D uE2 . C 2 h/ C 2.h5 /E C O.h6 / C : : : (3.310)

.5/
From this it follows that the vector E is of the order of magnitude uE 5Š. / .
Equation (3.309) contains the term .2 h/5 by reason of the step size hQ D 2 h, while
Q the
Eq. (3.310) contains the expression 2.h5 /. In the first case (twice the step size h),
deviation from the exact solution is thus 16 times greater than that when the double
application of the simple (1x) step size h is used.
The approximation
E D uE2 uE1
ıFe
E k below a predetermined limit,

can be used as an indicator of the error. To keep kıFe
the step size is reduced if the limit is exceeded. Specifically, this means that in the
positions where the function values change rapidly, the step size h is reduced to
E k remains below a specified tolerance limit. In contrast,
the extent that the error kıFe
the step size is increased when zones are reached in which the function only changes
slowly. Mathematically, this is expressed by an approximation of kıFe E k against zero.
One modern method for error control and thus for the adaptive step size is the
use of embedded Runge–Kutta formula. Runge–Kutta formula of an n > 4 order
generally require between n and n C 2 equations—and this is mainly why the fourth
order method is so popular—it gives us the best balance between computational
accuracy and computational time.
Higher levels of accuracy can be achieved through the use of higher-order
Runge–Kutta methods, but this has an adverse effect on the computational time.
The general form of a fifth order Runge–Kutta method can be written as:
kE1 D h .uEi; j ; j / (3.311)

kE2 D h uEi; j C b21 kE1 ; j C a2 h (3.312)
::
:
5
X
kE6 D h uEi;j C b6k kEk ; j C a6 h (3.313)
kD1
6
X
uEi;jC1 D uEi;j C ck kEk C O.h6 / (3.314)
kD1
According to E. Fehlberg, a formula of the n-st/nd/rd/th order in embedded form

(these are known as “embedded formula” in numerical mathematics) contains a
formula of the order n 1. The difference ıFe E between the fifth order and the
embedded fourth order can be used as an error estimate for an adaptive step size
control.
Equation (3.314) indirectly contains the expression as an embedded Runge–
Kutta formula of the fourth order:
6
X
uEi;jC1 D uEi;j C ck kEk C O.h5 / (3.315)
kD1
Equation (3.315) differs from Eq. (3.314) in the use of other coefficients c and
the omission of the terms of the sixth order in h. The difference between the results
Table 3.7 Coefficients for the embedded Runge–Kutta method of the fourth order with adaptive
step size control
i ai bi;j ci c
i
37 2825
1 378 27648
1 1
2 5 5
0 0
3 3 9 250 18575
3 10 40 40 621 48384
3 3 9 6 125 13525
4 5 10
10 5 594 55296
5 1 11
54
5
2
70
27
35
27
0 277
14336
7 1631 175 575 44275 253 512 1
6 8 55296 512 13824 110592 4096 1771 4
jD 1 2 3 4 5
of different step sizes h again provides us with the error estimate:
6
X
ıFei D nEi;jC1 nEi; jC1 D .ck ck / kEk
kD1
The values listed in Table 3.7 are used as special coefficients a; b; c.

Since ıEFe behaves like h5 , the relationship of ıEFe i to h can be clearly seen. If a
step h1 produces an error ıEFe i; 1 , the step h2 , which would produce an error ıEFe i; 2 , is
thus given by
5
h2 kıEFe i; 2 k
D
h1 kıEFe i; 1 k
! 15
kıEFe i; 2 k
, h2 D h1 (3.316)
kıEFe i; 1 k
Now we can use Eq. (3.316) to define a required degree of accuracy ıFeset :
ıFeset kıEFe i; 2 k
If the case max kıEFe i k > ıFeset arises in the simulation, a reduced step size h2
can be determined, with which we can attempt to carry out the failed step again. If
max kıEFe i k < ıFeset is the case, however, we can derive from this the value by which
we can safely increase the step size for the next step.
Fig. 3.67 Principle of a y

multi-step method
y-1 y0 y1
τ-1 τ0 τ1 τ
Multi-Step Methods
Here it is assumed that not only y0 and thus y00 are known, but also y0 ; y1 ; : : : ; ym
and thus y00 ; y01 ; : : : ; y0m . The following approach
X
m

J.0 ; h/ ai y1 C bi h y0i C b1 h u01 (3.317)
iD1
is then made for the broadest possible approximation to the Taylor expan-
sion (3.272). The coefficients ai and bi are determined accordingly.
Figure 3.67 illustrates the problem. If b1 ¤ 0, the still unknown value u01 D
f .1 ; u1 / occurs on the right-hand side of
X
m

u 1 D y0 C ai yi C bi h y0i C b1 h u01 (3.318)
iD0
Equation (3.318) can then only be solved iteratively. In the second and subse-
quent steps, approximate variables appear on the right-hand side, as in the one-step
method
X
m

unC1 D un C ai uni C bi h u0ni C b1 h u0nC1 (3.319)
iD0
Since we use the function values of several intervals for each computation of
a new value, this is known as the multi-step process. However, it must be borne
in mind that only one further step is calculated in both one-step and multi-step
methods.
Adams–Bashforth Method
To illustrate the multi-step method, a special case of the general approach in

Eq. (3.275)
uEnC1 D uEn C h .b0 uEn0 C b1 uEn1

0 0
C b2 uEn2 / (3.320)
will now be used. To compare this approach with the Taylor expansion in
Eq. (3.272), we form
0 h2 000
uEn1 D uE 0 .n h/ D uEn0 h uEn00 C uE : : : (3.321)
2 n
0
uEn2 D uE 0 .n 2h/ D uEn0 2 h uEn00 C 2 h2 uEn000 : : : (3.322)
We then use this development in Eq. (3.320)
uEnC1 D uEn C h b0 uEn0 C (3.323)

h3
Ch b1 uEn0 h2 b1 uEn00 C b1 uEn000 : : : (3.324)
2
Ch b2 uEn0 2 h2 b2 uEn00 C 2 h3 b2 uEn000 : : : (3.325)
Comparing the first three powers of h with Eq. (3.272) results in the following:
b0 C b1 C b2 D 1 (3.326)
1
b1 2 b2 D (3.327)
2
1 1
b1 C 2 b2 D (3.328)
2 6
This in turn results in b0 D 23=12, b1 D 16=12, and b2 D 5=12. We then obtain

one of the formulae of Adams–Bashforth from Eq. (3.320):
h
uEnC1 D uEn C .23 uEn0 16 uEn1
0 0
C 5 uEn2 / (3.329)
12
The Predictor–Corrector Method
There are also different versions of the predictor–corrector method for solving
ordinary differential equations. The basic idea here is to progress with one step
on the -axis by a specific distance h and determine (for this new value) estimated
values for the corresponding function values y.E These estimates are then integrated
E
into an algorithm for correcting the function values y.
The simplest approach is the method of Heun with a predictor step as per Euler:
Predictor: 0
yEiC1 D yEi C fE.i ; yEi / h (3.330)
fE.i ; yEi / C fE.iC1 ; yEiC1

0
/
Corrector: yEiC1 D yEi C h (3.331)
2
Here the predictor step error is of the h2 order, while the corrector step error is of
the order h3 . One way of increasing the predictor step error order to h3 is to use the
function values yEi1 instead of the function values yEi and proceed with 2 h.
Predictor: 0
yEiC1 D yEi1 C fE.i ; yEi / 2 h (3.332)
fE.i ; yEi / C fE.iC1 ; yEiC1

0
/
Corrector: yEiC1 D yEi C h (3.333)
2
This, however, results in this algorithm not being able to start from the initial
value, since the function values yEi1 are also needed—so the first step at least must
be calculated by a different method.
Another way of achieving a high degree of accuracy is to use an iterative method
Predictor: 0
yEiC1 D yEm E
i1 C f .i ; yEi / 2 h
m
(3.334)
fE.i ; yEm E j1

j i / C f .iC1 ; yEiC1 /
Corrector: yEiC1 D yEm
i C h (3.335)
2
where j D 1; 2; : : : ; m.
We use the result of the previous step’s corrector iteration for the predictor
step. The corrector step is repeated until the termination criterion is reached. As
a termination criterion, we can choose, e.g.,
j
yE yEj1
iC1 iC1
"break > (3.336)
j
yEiC1
The Extrapolation Method
Through a multi-step procedure a function f ./ with the characteristic
f .; h/ D y./ C e1 ./ h2 C e2 ./ h4 C : : : > 0 (3.337)
is formed for the determination of y./. Equation (3.337) is written thus for h=2
2 4
h h h
f ; D y./ C e1 ./ C e2 ./ C ::: : (3.338)
2 2 2
We combine these two equations and obtain
4f .; h=2/ f .; h/ 1

D y./ e2 ./ h4 C : : : (3.339)
3 4
This function approximates y./ more accurately than f .; h/, because the error
is proportional to h4 rather than h2 . Since we combine f .; h/ and f .; h=2/ as
functions of h to approximate the value for h D 0, (i.e., f .; 0/), which lies outside
of the interval Œh=2; h, this is known as an extrapolation method.
3.7.6 Differential-Algebraic Equation Systems
Differential-algebraic equation systems arise whenever ordinary differential equa-

tions are coupled with algebraic boundary conditions or when some systems adapt
so quickly in relationship to others that they can be regarded as being quasi-steady-
state. In energy technology, cases occur where, for example, turbines and heat
exchangers must be transiently solved in a system of equations. Then the turbine
equations can be assumed to be quasi-steady-state. According to Brenan et al.
(1995) and Ascher and Petzold (1998), a differential-algebraic system of equations
in general form is as follows:

0 D fE yE 0 ./; y./;
E E
x./; (3.340)

0 D gE y./;
E E
x./; (3.341)
Here fE is a differential equation system and gE is an algebraic system of equations.

E is the differential variable vector and x./
y./ E is the algebraic variable vector.
There are a whole series of numerical methods for solving differential-algebraic
equation systems and these are more or less based on the BDF’s (Backward
Differentiation Formulae), such as DASSL, GAMD, MEBDFDAE, MEBDFI,
PSIDE, RADAU, and RADAU5, to which only references are made here.
3.7.7 Methods for Numerical Differentiation
To solve non-linear systems of equations using Newton’s method, the partial

derivatives must be calculated to set up the Jacobian matrix. In principle, the
derivatives should be calculated analytically using the differential quotient in order
to maximize the convergence behavior and the calculation velocity.
f . C / f ./
f 0 ./ D lim (3.342)
!0
If the analytical derivatives are not implemented as known quantities, they must
be numerically computed at run time, depending on the current working point.
Two-Point Formula/Finite Difference
The simplest way to calculate the derivative of a function at the working point 0 is
to take the step back from the differential coefficient to the difference quotient—i.e.,
to have take a small finite value. This is called a forward-difference formula or
two-point formula.
f . C / f ./
f 0 ./ (3.343)

According to Faires and Burden (1995), the accuracy of the method can be
improved by using several points in the immediate vicinity of the working point
to calculate the derivative.
The problem with the two-point formula is that the local truncation error has an
order of O./. In order to improve the quality of the derivative, must therefore
be minimized. According to Martins et al. (2000), this inevitably leads to numerical
errors due to the small differences. The function f ./ must also be solved twice and
this has negative effects on the computational speed.
Complex-Step Derivative Approximation
The complex-step for the derivation of analytic functions is based on the forward-
difference formula and the Cauchy–Riemann differential equation. The example
chosen here is based on the publications by Lyness (1967), Martins et al. (2000),
and Martins et al. (2001b). A function f .zC / (with zC D xC C i yC and the imaginary
number i) is regarded as being regular if the function is differentiable in the interval
GI . The Cauchy–Riemann differential equations then apply:
f .xC C i yC / D uf .xC ; yC / C i vf .xC ; yC / (3.344)

@uf @vf @uf @vf
D I D (3.345)
@xC @yC @yC @xC
where zC is a complex number with the imaginary part yC , the real part xC , and the
functions vf and uf .
Using equation (3.345) we can now write the following:
@uf vf .xC C i.yC C // vf .xC C i yC /

D lim (3.346)
@xC !0
In this case, we can confine ourselves to the real axis, since f is a real function
with real variables.
yC D 0I uf .xC / D f .xC /I vf .xC / D 0 (3.347)

@f =Œf .xC C i /
D lim (3.348)
@xC !0
@f =Œf .xC C i /
(3.349)
@xC
Equation (3.349) is known as a “complex-step derivative approximation.” Reduc-

ing should not cause any numerical errors, since no differences are calculated.
The complex-step derivative approximation provides very accurate derivatives.
Implementation in C++ is straightforward, since this programming language sup-
ports complex data types. However, algebraic computational operations with com-
plex data types are on average 15 times slower than operations with rational data
types.
Algorithmic or Automatic Derivation
One problem involves functions (in a mathematical and programming-technical

sense) having to be derived for variables or parameters—and this issue also occurs
in scientific computing.
The finite difference method is inaccurate, so the method of choice here—one
which has only been developed in recent decades—is the algorithmic or automatic
derivation method. Standard works on this are Rall (1981) and Griewank (2000).
One example for the engineering sciences can be found in Mönnigmann (2003).
The idea behind algorithmic derivation is the realization that programs consist
of elementary arithmetical operations (such as addition and multiplication) or
analytical functions (such as sine or exponential functions). These arithmetic
operations and functions are all analytically differentiable. During the sequence of
the program, the individual analytical derivations of the basic operations can be
linked to an entire analytical derivation of a programming-technical function via the
chain rule.
According to Bischof and Roh (1997), programs for algorithmic derivations are,
e.g., ADIFOR for the FORTRAN programming language and ADIC for ANSI-C.
A program or function which is to be derived must be available as a source code.
The source code must comply with the standard. The COMMON blocks so popular
in FORTRAN are thus an exclusion criterion for algorithmic derivation. Programs
such as ADIFOR analyze the source code and expand it to include functions that
calculate the derivatives.
The Adjoint Approach
The adjoint approach is used when derivations of large systems of equations must
be calculated as per boundary conditions as a result of an optimization task. The
example of the adjoint approach illustrated here is based on Martins et al. (2001a)
and Fazzolari et al. (2007).
When an optimization problem has to be solved, this usually means that an
optimization function R needs to be minimized or maximized. An extreme point
can be found analytically through the zero search of the first derivative of the
optimization function. The optimization function, however, can often not be derived
analytically. In these cases, we can use gradient methods, for example, to determine
an extreme point, where we only have to calculate derivatives in the current working
points.
The optimization function R should be dependent on several design variables rj .
And the optimization function must still fulfill some physical boundary conditions
with the variables bk .
R D R.rj ; bk / (3.350)
The physical boundary conditions Bk must always be fulfilled.
Bk .rj ; bk / D 0 (3.351)
When a gradient-based optimization algorithm is used, the partial derivatives @R@rj

must be calculated. We use the total differential ıL of the optimization function for
the derivation of the partial derivatives.
ıR L j C @R ıb
L D @R ır L k (3.352)
@rj @bk
L j and ıb
The variables ır L k are not independent of one another, if we assume that
the physical boundary conditions are to be met. A dependence between the variables
can be calculated using the total differential of the physical boundary conditions.
L D @Bk ır
ıB L j C @Bk ıb
L kD0 (3.353)
@rj @bk
Since Eq. (3.353) is equal to zero, it can be added to Eq. (3.352) using any
coefficient vector k , which is known as the vector of adjoint variables. The
approach is the same as is used in the method of Lagrange multipliers. The adjoint
variables then correspond to the Lagrange multipliers.

L D @R ır
ıR L j C @R ıb
L k C k @Bk L
ırj C
@Bk L
ıbk (3.354)
@rj @bk @rj @bk
Simple re-sorting gives us the following form:

L D @R @Bk L jC @R @Bk L
ıR C k ır C k ıbk (3.355)
@rj @rj @bk @bk
„ ƒ‚ …
D0
(per definition)
Since the values of the vector k are arbitrary, the rear expression in brackets is
set back to zero. The result is a linear system of equations with the aid of which the
vector k can be determined.
T
@R @Bk
D k (3.356)
@bk @bk
The front part of Eq. (3.355) can then be used for determining the partial
derivatives.
dR @R @Bk
D C k (3.357)
drj @rj @rj
The adjoint approach thus enables the analytical calculation of the partial
derivatives of single equations that are dependent on entire sets of equations. The
process is therefore very efficient, since the system of equations only has to be
solved once—and only a linear equation system for the exact calculation of the
derivatives remains to be solved.
Chapter 4
Simulation of Firing and Gas Flow
B. Epple, R. Leithner, H. Müller, W. Linzer, H. Walter, and A. Werner
Gaseous, liquid, and solid fuels are generally (and understandably) burned in very
different furnaces—but there are of course furnaces that can be fueled with gaseous,
liquid, and solid fuels.
Furnaces include the controlled delivery of fuel and air, their mixing and
combustion, and the removal of the combustion gases and possibly of ashes and
slag where applicable. These also include ignition systems, flame monitoring and,
if need be, auxiliary firing.
4.1 Basics
There are basically four types which are the result of laminar and turbulent flow
forms in the flame and the premixing of fuel and air (premixed flames) or the mixture
of fuel and air during the combustion process (diffusion flames). Turbulent diffusion
flames are generally the most technically significant in power station firing. Also jet
flames (only axial flow) and swirl flames (axial flow with superimposed rotational
or swirl flow) can be distinguished.
B. Epple ()
e-mail: Bernd.Epple@est.tu-darmstadt.de
R. Leithner • H. Müller
W. Linzer • H. Walter • A. Werner

322 4 Simulation of firing and gas flow
4.1.1 Fuel Properties
There are numerous approaches for describing gaseous, liquid, and solid fuels,
depending on the purpose for which the information is needed.
The following are of course generally important:
• the (lower) heating value Hu or the calorific value Ho ((upper) heating value
including the heat of vaporization of the water vapor contained in the flue
gas). This value specifies the energy released during combustion and is either
measured with calorimeters or can be determined according to the “Industry
Association Formula” from the elemental analysis (comprises C, H, O, N, and
S contents):
"
YO2
Hu D 33907 YC C 142324 YH2 C 10465 YS
8
#

2512 YH2 O C 9 YH2 103
" #
YO2
Ho D 33907 YC C 142324 YH2 C 10465 YS 103
8
We also require:
• The specific air and flue gas volumes that are essential for determining the
required air flow and the flue gas flow or off-gas flow to be dissipated—these
volumes are indispensable for the design of fresh air blower and induced draught
fans. They are either calculated from the
• elemental analysis (comprising C, H, O, N, and S contents), or from the statistical
combustion calculation. The statistical combustion calculation uses only the
calorific (heating) value and the fuel type to determine the C, H, O, N, and
S contents (Brandt 1999a)—this is sufficient for the design, since a range of
different fuels with different elemental analyses has to be covered in any case.
• The ash and water content of solid and (in part) liquid fuels are of course
also important—these are determined together with the volatile matter in the
proximate analysis (see also Sect. 4.3.1). However, if the ash has, e.g., a high
carbonate content, the volatile matter can evince a major proportion of a non-
combustible gas, such as CO2 .
• Specific density (specific volume)—and also the bulk density in the case of solid
fuels—to calculate velocities and also volumes of the silos, etc.
• Thermal conductivity and viscosity for the calculation of heat transfer, when the
fuel is heated.
• In the case of solid fuels: grindability (Hardgrove 1968) and particle size
distribution (Brandt 1999a).
4.1 Basics 323
All these data and detailed calculation methods can be found in Brandt (1999a)
et alia. These variables can not only be used for fan design, but also for the energy
balance of the steam generator and combustion chamber design.
4.1.2 Combustion Calculation
The specific air and flue gas volumes and the compositions of the flue gases
are determined by means of the combustion calculation, shown below in heavily
concentrated form. Details can be found in Brandt (1999a):
In the case of complete stoichiometric combustion, a fuel consisting of the nC
kmol of carbon (C), nH kmol of hydrogen (H), nS kmol of sulfur (S), nO kmol
of oxygen (O), and nN kmol of nitrogen (N) requires a certain amount of oxygen
molecules (O2 ). This amount is given by the following equation—and here the
following flue gas is created;

nH nO
CnC HnH SnS OnO NnN C nC C C nS O2 !
4 2
(4.1)
nH nN
nC CO2 C H2 O C nS SO2 C N2
2 2
With the molar mass of the fuel
nH nO nN
MFuel D nC MC C MH2 C nS MS C MO2 C MN2 (4.2)
2 2 2
the result for 1 kg fuel is both the specific oxygen requirement O2 st [kg O2 /kg
fuel] (in the case of stoichiometric combustion with pure oxygen) and spec. flue gas
partial amounts CO2 st , H2 OstO , SO2 st , and N2 stO .

nH nO
nC C C nS MO2
4 2
1kg fuel C kg O2 !
MFuel
„ ƒ‚ …
O2 st
nC MCO2 nH MH2 O
! kg CO2 C kg H2 OC (4.3)
MFuel 2 M
„ ƒ‚ … „ ƒ‚Fuel…
CO2 st H2 OstO
nS MSO2 nN MN2
C kg SO2 C kg N2
MFuel 2 M
„ ƒ‚ … „ ƒ‚Fuel…
SO2 st N2 stO
In the case of incomplete combustion, we can derive analogous equations if we

know the specific amounts of unburned fuel, or the specific amounts of CO or other
products of incomplete combustion. Since furnaces are allowed to emit only very
small amounts of the products of incomplete combustion, these amounts are usually
disregarded. Similarly, the loss due to unburned fuel should also not be too great—it
is directly related to the unburned content in the ash (DIN 1942, June 1979).
The dry air requirements in stoichiometric combustion can be ascertained from
the specific oxygen requirement O2 st (in stoichiometric combustion with oxygen),
if we know the composition of the dry air (see Table 4.1):
O2 st
Air;dr;st D (4.4)
0:23151
We can use the mass fractions, molar masses, and molar volumes (around 22.4
m3 /kmol) to calculate the density of dry air in normal conditions at %Air;dr D 1:293
kg/m3 . The water content of the air must also be addressed—this is generally based
on 1 kg of dry air:
% H2 O p H2 O;g 0:8038 'Air p H2 O;g;Sat
YH2 O;Air;dr D D
%Air;dr p p H2 O;g 1:293 p 'Air p H2 O;g;Sat
(4.5)
0:804 VH2 O;mol
D
1:293 VAir;dr;mol
The excess air number nAir is defined as the ratio of the actually supplied spec.
volume of combustion air (dry or humid) to the spec. stoichiometric air requirement
(dry or humid).
Air;dr Air;moi
nAir D D (4.6)
Air;dr;st Air;moi;st
The excess air number depends mainly on the fuel but also on the type of
combustion system—the number can also vary inside the combustion chamber
by reason of primary NOx reduction (air staging, overfire air, and fuel staging).
Reference values are given in Table 4.2.
The density of humid air in normal conditions is determined by means of
1 X Yi
D (4.7)
% i
%i
Table 4.1 Air composition DIN 1871 (Brandt 1999a)

Vol.% Weight% Simplified Vol.% Weight%
Nitrogen 78:084 75:510 Air–nitrogen
Argon 0:934 1:289 Air–nitrogen
Neon 0:002 0:001 Air–nitrogen
Carbon dioxide 0:032 0:049 Air–nitrogen 79:052 76:849
Oxygen 20:948 23:151 Oxygen 20:948 23:151
Total 100:000 100:000 100:000 100:00
4.1 Basics 325
Table 4.2 Reference values of the adiabatic combustion temperature for several fossil fuels at
normal excess air values and normal air temperatures
Excess air Adiab. combustion
nAir Air temp. temperature of
- #Air the flue gases #Fgas;ad
ı ı
Fuel Earlier Today C C Remarks
Natural gas 1:05 1:03 Approx. 300 Approx. 2200
Heavy fuel oil 1:10 1:05 Approx. 300 Approx. 2250
Brown coal 1:25 1:15 Approx. 300 Approx. 1400 Fluctuates greatly
with the heating
value
Hard coal 1:25 1:15 Approx. 350 Approx. 2150
and with the humidity content of 1 kg of humid air
Y H2 O;Air;dr
Y H2 O;Air;moi D (4.8)
1 C Y H2 O;Air;dr
1 1 Y H2 O;Air;moi Y H2 O;Air;moi
D C (4.9)
%Air;moi 1:293 0:8038
In accordance with the mass balance, the flue gas flow comprises the air flow and
the fuel flow, unless a portion of the ash does not fly with the flue gas flow but is
deposited in the hopper, etc.
In fluidized bed furnaces, a bed material flow and an additive flow can be added
to the flue gas flow and these two must also be taken into account in the energy
balance equations in the following sections; on the other hand, hopper ash flows or
ash discharge from the bed must be removed under certain circumstances.
The flue gas composition can be derived from Eq. (4.3), from the excess air and
the fly ash, etc., or referred to in Brandt (1999a).
4.1.3 Adiabatic Combustion Temperature (Without Bed

Material and Additives)
Adiabatic combustion temperature denotes the flue gas temperature that would
occur during combustion without heat transfer to the combustion chamber walls, i.e.,
the total heat released by the combustion is converted into an increase in temperature
of the exhaust gases up to the “adiabatic combustion temperature.”
The following energy balance (Fig. 4.1) applies (based on the simplifying
P Fuel burns), with Hucompl as the (lower) heating
assumption that all of the fuel flow m
Fig. 4.1 Energy and mass balance for the calculation of the adiabatic combustion temperature
value and including possible preheating of the fuel:

P Fuel Hucompl C m
m P Air cpAir #Air D mP Fuel C m
P Air cpFgas #Fgas;ad (4.10)
With the mass conservation law:
P Fgas D m
m P Fuel C m
P Air (4.11)
and the specific amounts of air and flue gas Air D nAir Air;st and Fgas D 1 C Air ,
Eq. (4.10) is simplified to the following:

P Fuel Hucompl C m
m P Fuel 1 C nAir Air;st cpFgas #Fgas;ad
P Fuel nAir Air;st cpAir #Air D m
(4.12)
Since m P Fuel can be reduced, we can see that the adiabatic combustion temperature
#Fgas;ad in ı C is independent of the fuel flow
Hucompl C nAir Air;st cpAir #Air

#Fgas;ad D (4.13)
cpFgas .1 C nAir Air;st /
and is only dependent on Hucompl and Air;st (which are fuel properties), on the
excess air nAir , and on the combustion air temperature #Air in ı C.
If the calorific value Hocompl is used instead of the heating value Hucompl , this must
be correspondingly addressed in the spec. heat capacity of the flue gases cpFgas —
in this case the capacity must also contain the heat of condensation of the water
vapor—and of course the same is also true of the spec. heat capacity of the air cpAir .
Only in this way do we obtain the same adiabatic combustion temperature.
Table 4.2 contains some reference values of the adiabatic combustion tempera-
ture for several fossil fuels at normal excess air values and normal air temperatures.
The adiabatic combustion temperature is also an approximate value for the
maximum combustion chamber temperatures, so it is a useful control value for CFD
calculations.
4.2 Simplified Combustion Chamber Models 327
4.2 Simplified Combustion Chamber Models
4.2.1 Zero-Dimensional Combustion Chamber Model
According to Traustel (1955), the zero-dimensional combustion chamber model is

based on the assumption that the heat transport from the combustion chamber gases
to the combustion chamber walls can be described with very good approximation
by means of an average temperature (# Fgas in ı C or T Fgas in K) and by means of
one single absorption coefficient arad (in the case of higher loads, this gas to walls
transport is generally dominated by radiative heat transport due to the very high
temperatures in the combustion chambers).
Now the energy balance shown in Fig. 4.2 (without bed material and additives)
applies:
4 4

P Fuel Hucompl C m
m P Air cpAir #Air D arad rad AFur T Fgas TWa C
„ ƒ‚ … „ ƒ‚ …
energy flows entering heat radiating to the
with fuel and air combustion chamber walls
(4.14)
.m
P Fuel C m
P Air / cpFgas #Fgas
„ ƒ‚ …
energy flow exiting the
combustion chamber with
the flue gases
m Evap hEvap,out
mFuel Hucompl
(mFuel +mAir ) cpFgas Fgas
mAir cpAir Air
ABk
TFgas 4 4
QStr=aStr Str AFur (TFgas -TWa)
TWa
m Evap hEvap,inl
Fig. 4.2 Energy balance of the combustion chamber and combustion chamber walls
The left-hand side of Eq. (4.14) is known from Sect. 4.1.3 and proportional to the
adiabatic combustion temperature #Fgas;ad in ı C.
4 4

.m
P Fuel C m
P Air / cpFgas #Fgas;ad D arad rad AFur T Fgas TWa C
(4.15)
.m
P Fuel C m
P Air / cpFgas #Fgas
With the mass conservation law,
P Fuel C m
m P Air D m
P Fgas (4.16)
4
and after dividing Eq. (4.15) by TFgas;ad and subsequent conversion, we obtain
1
P Fgas cpFgas .TFgas;ad TFgas /
m 4
D arad rad AFur
TFgas;ad
" 4 4 # (4.17)
T Fgas TWa

TFgas;ad TFgas;ad
4 4
4
Since TWa TFgas;ad applies in general and the term TWa =TFgas;ad is therefore
4
negligibly small compared to T Fgas =TFgas;ad , the equation (4.17) (based on the
assumption that for the average temperature
p
T Fgas D TFgas;ad TFgas (4.18)
applies) is simplified and reduced to the following quadratic equation:

1 P Fgas cpFgas
m TFgas TFgas 2
3
1 D (4.19)
arad rad AFur TFgas;ad TFgas;ad TFgas;ad
„ ƒ‚ …
Ko D Konakow number
Its solution is simply determined by:

r
TFgas 1 Ko arad
D 1C4 1 (4.20)
TFgas;ad 2 arad Ko
There are other possible solutions for Eq. (4.17), which are not more accurate, but
are somewhat less elegant. The “trick” and the elegance in this solution of course
lie in the choice of the average value between the adiabatic combustion temperature
and combustion chamber temperature, i.e., the square root of the product—and thus
the reduction of a 4th order equation to one of the 2nd order.
The heat radiated by the combustion chamber gases and absorbed by the
combustion chamber walls (which are generally switched to act as an evaporator) is
used to heat the evaporator mass flow.
The following additional energy balance therefore applies for the combustion
chamber walls:
4
P str D arad rad AFur T Fgas
Q 4
TWa Dm
P Evap hEvap;out hEvap;inl (4.21)
Even this very simplified, zero-dimensional combustion chamber model is

ideally suited for checking CFD calculations. However, this does require some
degree of expertise regarding the selection of arad .
4.2.2 Flame- and Radiation Zone Model for the Combustion

Chamber
We can efficiently estimate the furnace outlet temperature and the total heat flow
transferred in the furnace by means of the Konakow model described in Sect. 4.2.1
and used, for instance, by Berndt (1984), Klug (1984), Heitmüller (1987), Dymek
(1991), or Rohse (1995) in their dynamic simulations. However, with the Konakow
model we cannot calculate a heat flow density profile over the furnace height.
When we examine the example of the distribution of the heat flow density in the
combustion chamber of a steam generator (shown in Fig. 4.3), we can very clearly
Fig. 4.3 Heat flow density

distribution in the combustion
chamber (Schobesberger
1989)
see the uneven distribution over the furnace height. In order to be able to convert
the transferred heat flow (determined by means of the Konakow model) into a heat
flow density profile, the distributions of the heat flow density are required—and
generally even for different load cases. If such a heat flow density profile is not
available, we can use a relationship (for furnaces with low-lying burners) described
by Doležal (1990) to convert the total heat emitted in the furnace into local heat flow
density. The equation by Doležal is, however, disadvantageous in that the constants
which characterize the burner assembly greatly influence the position of the heating
maxima. According to Riemenschneider (1988), the correct ascertainment of the
integral heat supply is of greater significance for the steam generator dynamics than
the correct ascertainment of the profile of the heat flow density over the height of
the combustion chamber.
In the case of the flame- and radiation zone model, the combustion chamber
is subdivided into two sections, the flame and the radiation zone, as shown in
Fig. 4.4. This approach is based on the zone model by Hottel and Sarofin. In the
conceptual model, primary heat exchange with the flame wall takes place via flame
radiation—the heat exchange in the radiation zone, however, occurs exclusively
via gas radiation. On the basis of these assumptions, we obtain differing average
temperatures and heat flows in the two zones—and this in itself is an approximate
consideration of the heat flow density profile as drawn in Fig. 4.3. If we examine the
heat flows in Fig. 4.4, we can see that no back-radiation from the radiation zone into
the flame zone occurs. This leads to a decoupling of the calculation of both zones.
Qrad,RaZmFgas,hRaZ,out
QWa,RaZ
Radiation zone
Qrad,FlaZ mFgas ,hFlaZ,out

m Fuel,i,(Hui +hFuel,i )
QWa,FlaZ
Flame zone
mAir ,hAir
mFgas,rec ,hFgas,rec
Fig. 4.4 Flame- and radiation zone model (Walter 2001)

In the radiation zone the heat exchange is dominated by gas and particle radiation.
In contrast to the zones models, the furnace outlet temperature and the heat flow
density in the steam generator’s furnace do not have to be determined iteratively.
One further model requirement for the flame zone is the assumption that the flame
completely fills the flame zone and that the fuel introduced into the steam generator
is fully burned at the radiation zone inlet.
Flame Zone
Figure 4.4 illustrates the heat, mass and enthalpy flows fed into and removed
from the flame zone—in the form required for the calculation of the flame zone.
The modeling of the combustion chamber of the steam generator is based on the
assumption that k different fuels can be introduced into the furnace at the same time.
Both the fuel introduced into the combustion chamber with a heating value Hui and
the combustion air may have experienced preheating. This leads to an increase of
hAir in the specific enthalpy of the combustion air and an increase in the spec.
enthalpy of the respective fuel by hFuel;i to hAir or hFuel;i .
The theoretical spec. enthalpy of the adiabatic combustion results from the heat
flows fed to the flame zone as follows:
P
QP FlaZ;inl
hFlaZ;inl D
P Fgas
m
P
k (4.22)
P Air hAir C m
m P Fgas;rec hFgas;rec C P Fuel;i .Hui C hFuel;i /
m
iD1
D
P Fgas
m
As described in detail in Riemenschneider (1988) or Siegel et al. (1991b),

the emissivity of the flame "Fla is dependent on many parameters, such as the
number of carbon particles in the flame, the shape of the burner, the preheating
of the air and of the fuel, the partial pressures, the combustion air ratio, or the
location within the flame—so no general statements can be made about this. In
order to represent these dependencies among one another, multidimensional furnace
modeling is necessary—as described in Sect. 4.5, for example. However, some of
these influential factors would have to be determined experimentally in this case.
Doležal (1990) provides reference values for the emissivity of the flame for various
fuels (Table 4.3).
Table 4.3 Flame Fuel Emissivity

emissivities of various fuels
(Doležal 1990) Hard and brown coal 0.55–0.80
Heating oil 0.45–0.85
Natural gas 0.40–0.60
Blast-furnace gas 0.35–0.60
1.00
0.90 Coal
Heating oil
0.80
[-]
Blast-furnace gas
Fla
0.70
Emissivity 0.60
0.50
0.40
0.30
0.20
0 1 2 3 4 5 6 7 8
Layer thickness Seq [m]
Fig. 4.5 Emissivity of the flame as a function of layer thickness
The calculation of the emissivity of the flame "Fla can be performed using the
emissivity values of Schuhmacher and Waldman (1972), for instance. These values
are illustrated in Fig. 4.5 as a function of layer thickness.
Wochinz (1992) has used 2nd order polynomials to approximate the curves given
by Schuhmacher and Waldman in order to make them accessible to a numerical
procedural method. Wochinz gives us the following relationships for the individual
fuel groups:

"Fla D 0:365 C 0:12125 0:008125 Seq Seq for coal (4.23)

"Fla D 0:45 C 0:10375 0:006875 Seq Seq for heating oil (4.24)

"Fla D 0:22 C 0:06667 0:003332 Seq Seq for blast-furnace gas (4.25)
with the equivalent layer thickness Seq as per Günther (1974)
VFlaZ
Seq D 3:4 (4.26)
AO;FlaZ C AFlaZ;out
The determination of the average or equivalent layer thickness is dependent on

the tube walls surrounding the gas body and absorption laws are addressed during
the procedure. Here the radiation exchange of every volume element of the gas body
with each surface element is determined. If the gas body is enclosed by tube walls,
for example, the projecting surface must be used for the calculation of the equivalent
layer thickness. The following relationship would be used for layer thickness in the
exterior space of tube bundles:

4 t da
t
da t
Seq D 0:85 (4.27)
t 4 t da
1C
2l da t
with the tube length l and the tube spacing

p
tD tl tq (4.28)
If different fuels are simultaneously introduced to the combustion in the com-

bustion chamber of a steam generator, an average, weighted emissivity of the flame
"Fla;wei must be calculated for the model of the flame zone. The weighting of the
individual flame emissivities is performed by means of the fuel mass flows.
P
k
"Fla;i m
P Fuel;i
iD1
"Fla;wei D (4.29)
P
k
P Fuel;i
m
iD1
For the entire flame zone, the average emissivity results from
1
"FlaZ D (4.30)
1 AO;Fla 1
C 1
"Fla;wei AO;FlaZ C AFlaZ;out "Wa
where the emissivity for the wall of the furnace is "Wa . Jahns and Schinkel (1979)
state that "Wa lies within the range of 0.6–0.9 in a raw brown coal dust-fired steam
generator combustion chamber.
In the case of the flame-radiation zone model, the assumption was made that the
flame surface AO;Fla is equal to the sum of the flame zone wall surface AO;FlaZ and
the cross-sectional area between the flame zone and the radiation zone AFlaZ;out . The
wall surface of the flame zone AO;FlaZ is calculated by means of
X
j
AO;FlaZ D AO;Wa;i i (4.31)
iD1
where AO;Wa;i is the ith flame zone wall surface and i is the valency associated
with the flame zone wall surface. The valency of the radiant heating surface can
be determined according to Brandt (1995). For example—it is equal to 1 for a
membrane wall heated on one side.
The valency of a plain tube wall heated on one side is calculated by means of
p p
a2 1 arctan a2 1
single D 1 (4.32)
a
where the parameter a D t=da . If an adiathermal reflective wall is behind the tube
wall, we obtain the total irradiating number for the smooth tube compl as follows:
2p p 32
2 a2 1 arctan a2 1
compl D 1 1 single D 1 4 5 (4.33)
a
The average emissivity "FlaZ can now be calculated on the basis of the assump-
tions made above, in the same way as for infinitely large and flat parallel surfaces:
1
"FlaZ D (4.34)
1 1
C 1
"NFla "Wa
Yet another modeling assumption underlying the flame-radiation zone model is

based on the flame zone area being permeable for radiation in one direction only
(with respect to the exchange of radiation between the flame- and the radiation
zone). The radiation from the flame zone emitted by the flame can irradiate the
radiation zone. However, no radiation reflection from the radiation zone takes place.
If we add up the quantities of heat fed into and removed from the entire flame
zone (taking into account the assumptions made above), an implicit relationship can
be specified for the flue gas temperature TFlaZ;out at the flame zone outlet.
s 4
4 mP Fgas .hFlaZ;inl hFlaZ;out / TWa;FlaZ
TFlaZ;out D 100 C (4.35)
"FlaZ ffo rad .AO;FlaZ C AFlaZ;out / 100
where the Stefan–Boltzmann constant is rad D 5:67051 W/m2 K4 and the spec.
enthalpy at the flame zone outlet is
hFlaZ;out D cp Fgas #FlaZ;out (4.36)
Lawrenz et al. (1978) state that the fouling factor ffo for, e.g., coal dust firing is
0.55, while 0.7 is the factor given by Doležal (1961). For liquid fuels and solid fuels
on grate furnaces, the fouling factor ffo lies between 0.9 and 1, whereby the lower
value should be used for oil with a large fraction of sodium in the ash. ffo D 1 should
be used for gaseous fuels.
Due to the implicit nature of Eq. (4.35), the flue gas temperature at the flame zone
outlet must be determined iteratively with the help of the relationship (4.36).
The heat flow Q P Wa;FlaZ to the tube wall in the flame zone is calculated as a
proportional fraction of the total heat flow available in the flame zone.
P Wa;FlaZ D m AO;FlaZ
Q P Fgas .hFlaZ;inl hFlaZ;out / (4.37)
AO;FlaZ C AFlaZ;out
The heat flow QP FlaZ;out dissipated from the flame zone into the radiation zone can
thus be specified by the following simple relationship:
P rad;FlaZ D m
Q P Wa;FlaZ
P Fgas .hFlaZ;inl hFlaZ;out / Q (4.38)
Radiation Zone
Figure 4.4 illustrates the heat, mass, and enthalpy flows fed into and removed from
the radiation zone—in the form we require for calculating the radiation zone within
the context of the conceptual model.
With the spec. enthalpy of the flue gas exiting the flame zone and the proportion
of the heat flow of the flame radiation Q P rad;FlaZ absorbed by the gas, we can
determine a fictitious spec. enthalpy hRaZ;inl of the flue gas entering the radiation
zone:
P rad;FlaZ "Fgas
Q
hRaZ;inl D C hFlaZ;out (4.39)
mP Fgas
where "Fgas represents the emissivity of the flue gas.

The gas radiation in the infrared zone is important for the emissivity of the flue
gas. In this area, it is mainly the flue gas components CO2 and H2 O that emit
radiation. However, this emission does not occur continuously over all wavelengths,
but selectively over limited wavelength ranges. In contrast, the main constituents of
the air, N2 , and O2 allow infrared radiation to pass through unimpeded, i.e., they do
not absorb and therefore do not emit radiation, as per the law of Kirchhoff. The fact
that the flue gas components CO2 and H2 O are so significant for heat transfer in the
combustion chambers of steam generators was first recognized by Schack (1924).
His assumption was also confirmed experimentally—and in this context, the work of
Schmidt (1932), Hottel and Mangelsdorf (1935), Schmidt and Eckert (1937), Hottel
and Egbert (1941), and Hottel and Egbert (1942) is of particular importance.
The spectral intensity of the flue gas components CO2 and H2 O is dependent on
total pressure, partial pressure, layer thickness, and the gas temperature. Diagrams
of the total emissivity for "CO2 and "H2 O are given, for example, in Baehr and
Stephan (1994), Hottel and Sarofim (1967), Günther (1974), Vortmeyer and Kabelac
(2006a), or Brandt (1995). In the case of gas mixtures, we assume (in accordance
with Beer’s law) that at a constant temperature and a constant total pressure, the
radiation is dependent on the product of the partial pressure and layer thickness.
This is largely the case for CO2 , but not for H2 O (Günther 1974).
Both CO2 and H2 O occur in the combustion gas emitted from steam generators.
The total emissivity of the flue gas is thus calculated as the sum of the individual
emissivity of the flue gas components, determined under the respective partial
pressure.
"Fgas D "CO2 C "H2 O (4.40)
The total emissivity is smaller than the sum of the two individual emissivities.
This is due to the fact that some of the emission bands of CO2 and H2 O overlap (see
Günther (1974)). Hottel and Egbert (1942) determined the band overlap correction
"Fgas (to be added to Eq. (4.40)) and illustrated it in diagrams. The total emissivity
of the flue gas is thus obtained as follows:
"Fgas D "CO2 C "H2 O "Fgas (4.41)
Several authors (e.g., Schack (1970), Kostowski (1991), Kohlgrüber (1986), or

Schack (1971)) have made the diagrams by Hottel and Egbert (1942) accessible for
numerical processing by developing the necessary relationships.
The heat transfer coefficient for the radiation is calculated from the total heat
transferred to the wall from the gas body in the radiation zone of the combustion
chamber:
2 !4 3

T Fgas TWa;RaZ 4
rad 4"Fgas arad 5
100 100
2"Wa
˛rad D (4.42)
1 C "Wa T Fgas TWa;RaZ
The average isothermal flue gas temperature T Fgas for the radiation zone—
calculated from the arithmetic mean of the flame zone and the radiation zone outlet
temperatures—is given by:
#FlaZ;out C #RaZ;out
T Fgas D 273:15 C (4.43)
2
In contrast to the emissivity, the absorptance is not only dependent on total
pressure, partial pressure, layer thickness, and the gas temperature, but also on the
surface temperature of the combustion chamber wall. Since gases are not gray body
emitters, the absorptance arad —except in the limiting case T Fgas D TWa;RaZ —does
not match the emissivity "Fgas . Hottel and Egbert (1942) (see also Hottel and Sarofim
(1967)) determined the absorptance for CO2 and H2 O and linked them with the
emissivity "CO2 or "H2 O by means of equations.
In order to determine the radiation zone outlet temperature #RaZ;out , we balance
the heat flows fed into and removed from the radiation zone as shown in Fig. 4.4—
in this case, the total heat transferred to the wall from the gas body in the radiation
zone of the combustion chamber is first used for the two partial radiation heat flows
P rad;RaZ and Q
Q P Wa;RaZ (which are unknown):

P compl;RaZ D ˛rad AO;RaZ #FlaZ;out C #RaZ;out
Q #Wa;RaZ (4.44)
2
Substitution of the spec. enthalpy at the radiation zone outlet in the energy
balance by hRaZ;out D cp Fgas #RaZ;out and its subsequent conversion gives us—in
explicit form—the desired outlet temperature in the radiation zone:
A O;RaZ
hRaZ;inl ˛rad .0:5 #FlaZ;out #Wa;RaZ /
mP Fgas
#RaZ;out D (4.45)
A O;RaZ
cp Fgas C ˛rad
2m P Fgas
Now, knowing the radiation zone outlet temperature, we can determine the partial
radiation heat flows QP rad;RaZ and Q
P Wa;RaZ as the sum of the proportions of the total
radiation heat of the gas released in the radiation zone and the heat directly radiated
into the zone from the flame
P rad;RaZ D m ARaZ;out
Q P Fgas .hRaZ;inl hRaZ;out /
AO;RaZ (4.46)

C 1 "Fgas Fij Q P rad;FlaZ
and

P Wa;RaZ D m ARaZ;out
Q P Fgas .hRaZ;inl hRaZ;out / 1
AO;RaZ (4.47)

C 1 "Fgas 1 Fij Q P rad;FlaZ
where Fij is the view factor between two radiative, finite surfaces.
The view factor, which is required for the calculation of the radiation exchange
between two surfaces, describes the influence of the position and of the orientation
between these surfaces. Figure 4.6 shows the radiation zones of two typical types of
boilers and the necessary surface configurations for the determination of the view
factor Fij .
The following specifies the view factors Fij for the combustion chambers
sketched in Fig. 4.6. The illustrations in Fig. 4.7a and b show the dimensions which
are required in the relationships (4.48) and (4.50) for determining the view factor.
Siegel et al. (1991a) state that the view factor Fij between two identical, parallel,
opposite-facing rectangles (Fig. 4.7)—as required, for, e.g., the tower boiler—can
Tube screen wall
A2 A2
Radiation
zone
Radiation
zone
Flame zone A1
Flame zone A1
Tower boiler Two pass boiler
Fig. 4.6 Schematic representation of the radiation zone of different types of boilers and their
assigned surface configurations for radiation exchange
H
B
A2 A2 H1
T H
T T2
A1
B1 T1
A1 B
Fig. 4.7 Examples of form factors for radiation exchange. (a) Two identical, parallel, opposite-
facing rectangular surfaces (tower boiler). (b) Two mutually perpendicular rectangular surfaces in
a general position (2-pass boiler)
be calculated by means of
(
12
2 .1 C a2 /.1 C b2 / p b
Fij D ln C b 1 C a2 arctan p C
ab 1 C a2 C b2 1 C a2
)
p a
a 1 C b2 arctan a arctan a b arctan b (4.48)
1 C b2
The coefficients a and b result in the following:
T B
aD and b D (4.49)
H H
4.3 Modeling and Simulating of Furnaces 339
According to Chekhovskii et al. (1979), the view factor Fij is calculated for two
mutually perpendicular rectangular surfaces in a general position (e.g., the tube
screen wall of a 2-pass boiler) can be calculated using the following relationship:
c1 c2 c3 C c4
Fij D (4.50)
2 .T2 T1 / .B B1 /
where
"
T2 T1 T T2
ci D ai T2 arctan T1 arctan .T T2 / arctan C
ai ai ai
#
8 h 2 2
i9
a2i < ai C T1 ai C .T T2 / =
2 2
T T1
.T T1 / arctan C ln h i
ai 4 : a2 C T 2 a2 C .T T1 /2 ;
i 2 i
" #
b2i H12 C b2i C B2 H 2 C b2i C B21
ln 2 (4.51)
4 H1 C b2i C B21 H 2 C b2i C B2
The coefficients ai and bi result in the following:

q q
a1 D H12 C B2 ; a2 D H12 C B21 ;
p q
a3 D H 2 C B2 ; a4 D H 2 C B21 (4.52)
and
b1 D T1 ; b2 D T2 ;
b3 D T T1 ; b4 D T T2 (4.53)
In the relevant literature, larger sets of view factors for selected geometric
arrangements can be found like in, e.g., Siegel et al. (1991a), Siegel and Howell
(1992), Modest (2003), or Vortmeyer and Kabelac (2006b).
4.3 Modeling and Simulating of Furnaces
4.3.1 Modeling the Combustion of Solid Fuels
If we wish to predict the combustion behavior of a fuel using the simulation, we

must address the relevant physico-chemical subprocesses in accordance with the
fuel properties. When we define a technical fuel, during the combustion of which
the whole range of physico-chemical subprocesses occurs, the fuel has a solid state
Moisture Proximate Ultimate

analysis analysis Char
and ash
raw raw
Surface
moisture
Water
Inherent
moisture
Volatiles Volatiles
C, H, O
N, S
CFix CFix CFix
SiO2 , Al2O
3
Ash Na2O, Fe2O Ash
3
SO3
Fig. 4.8 Fuel composition
at room temperature. Figure 4.8 shows the composition of the solid fuel based on its
proximate analysis (DIN 51718; DIN 51719; and DIN 51720). This in effect means
that the fuel consists of a proportion of fixed carbon, various hydrocarbons, water,
non-combustible components (ash), and impurities (such as N, S, and Cl).
Various subprocesses occur during the heating and combustion of this fuel. It
is first subjected to a drying process, during which the water is expelled. Then
hydrocarbons and other impurities are released into the gas phase. The remaining
solid fuel is subsequently burned heterogeneously. The gases resulting from the fuel
are burned homogeneously. Each of these subprocesses and their modeling will be
discussed below.
Please refer to Sects. 4.3.4 and 4.3.5 for more information on combustion in
fluidized beds and grates.
Drying
The drying process is mainly influenced by the bonding of moisture at the solid.
A generally solid fuel consists of a pore system, the hollow spaces of which can
be filled with capillary liquid, depending on the material moisture. This liquid
can be transported to the surface as a result of capillary forces. This fuel now
becomes material to be dried and here we distinguish between hygroscopic and non-
hygroscopic materials. In a non-hygroscopic material, the moisture is completely
bonded to the surface. Non-hygroscopic materials are characterized by the fact that
their moisture can be entirely eliminated by physicomechanical means. In the case
of hygroscopic materials, the equilibrium partial pressure is affected by both the
temperature and the moisture in the material. The partial vapor pressure at the
evaporation surface lies below the saturation pressure. The moisture present in the
pore system is bonded to the solid by capillary, sorption, and valence forces. The
ratio of the steam pressure to the saturated-steam pressure is described as a function
of the material moisture at constant temperature by means of sorption isotherms.
These curves must be determined experimentally for each material to be dried.
Examples of these sorption isotherms for wood are shown in Fig. 4.9. In the case
of fuel moisture, we fundamentally distinguish between free and bound moisture.
Free moisture occurs in fuels with a completely wetting film of water and also in
capillary-porous materials, where no capillary forces arise because of large pores
or thick water films. In this case, the steam pressure at the liquid surface is equal
to the saturated-steam pressure. When the free moisture has completely evaporated,
the liquid also increasingly disappears in the interspaces. As a result of increasing
surface tension, the influence of the capillary forces on the liquid becomes so great
that it is bound to the fuel. During the drying of the fuel, enthalpy of bonding hBind
must also be expended, in addition to enthalpy of evaporation r. For wood, the
curve of the enthalpy of bonding as a function of the material moisture is shown
in Fig. 4.10.
The curve of the drying process is divided into three phases (see Fig. 4.11). In the
1st phase, pure surface drying takes place, making the process of drying independent
of the fuel properties. Based on the capillary action of the pores, the surface is
supplied with water and thereby kept constantly wetted with a closed liquid film.
The kinetics of the drying process is thus determined by the heat and mass transfer
mechanisms on the outer surface.
The start of the 2nd phase is characterized by an abrupt inflection point in the
curve of the drying rate. The moisture content at this inflection point is referred
to as the inflection point moisture content—it must be determined experimentally.
Fig. 4.9 Sorption isotherms for wood (Krischer and Kast 1978)
1500
Enthalpy of bonding [kJ/kg]

1000
b
a
500
0
0 0.04 0.08 0.12 0.16 0.20 0.24
Wood moisture content [kg/kg]
Fig. 4.10 Curve of the enthalpy of bonding for wood (Krischer and Kast 1978)
st rd
1 phase 2ndphase 3 phase
Drying rate w dry
Kn,I Kn,II
Time
rd st
2ndphase
mat
3 phase 1 phase
Material temperature
Drying rate w dry
mat
wdry
mat
0 Material moisture
mat,hygrosc mat,Kn,II mat,Kn,I
content mat
Fig. 4.11 Drying rate: Drying curve dependent on time (above) and material moisture content
(below) (Krischer and Kast 1978)
From this point, complete wetting of the surface with a film of water does not exist.
After falling below the inflection point moisture content, the drying rate decreases
continuously and runs asymptotically to the equilibrium moisture content. After
falling below the equilibrium moisture content, the heat transport processes are not
rate-controlling due to the very low drying rate (Mersmann 1980). The decisive
factor here is moisture transport due to transient diffusion, in that the driving
gradient is the difference between the material moisture content and the equilibrium
moisture content.
Modeling the Drying Process
The drying process is characterized by heat transfer, mass transfer, and diffusion
processes. The modeling approaches (Krischer and Kast 1978) to drying technology
are very complex; any further description and discussion of these is beyond the
scope of this chapter. This is why only feasible approaches to the field of combustion
technology are illustrated here.
Modeling Pulverized Coal Combustion
Brown coals (lignites) of German origin are characterized by a water content of

up to 60 %. This is why hot flue gas in a raw lignite furnace is recirculated at
around 1000 ı C in special mills, referred to as beater-wheel mills. These mills have
a ventilation function, i.e., they work as hot gas recirculation fans and carry out a
pressure build-up to the order of around 20 mbar. Simulation studies of mills like this
have already been carried out (see Figs. 4.65, 4.66, and 4.67). The dried, powdered
lignite particle fractions possess a residual moisture content of around 18 %. Hard
coal (bituminous coal) is pulverized into small-sized particle fractions in the mill
(e.g., 10 % residue on a 90 m sieve). To this end, air at a temperature of 300 ı C
is used for drying, fluidization, and the pneumatic transport of the pulverized coal.
The mass and temperature ratios of a bowl mill are shown in Fig. 4.12.
Air/coal to the burner

mAir = 30.64 kg/s : 4 = 7.66 kg/s
Air mixture m = 2.29 kg/s : 4 = 0.57 kg/s
mAir= 28.96 kg/s m = 17.13 kg/s : 4 = 4.28 kg/s
Air = 333 °C
v = 2.5 % (= 0.43 kg/s)
= 84 °C (70 - 90 °C)
Cold air Dust loading: 520 g/kg
m Air= 0.52 kg/s
Air = 34 °C
Classifier
Hot air
mAir = 28.44 kg/s
Air = 338 °C
Mill
Sealing air
mAir= 1.68 kg/s
Air = 40 °C
Fig. 4.12 Combined drying and pulverizing in a coal mill (numerical values given are only
examples)
When simulations of individual burners or industrial furnaces are carried out, the
boundary conditions at the burner inlet are generally defined, i.e., after combined
drying and pulverizing. One common method is to describe the drying of the
pulverized coal using a residual moisture evaporation rate similar to that of the
pyrolysis rate.
Reaction Modeling of General (Solid) Fuels
In the case of reactive flows, a mutual interaction exists between the partial pro-
cesses of the flow and the chemical reaction. Here turbulent flows are characterized
by fluctuations in the transported quantities—in reactive flows, however, these
quantities can be instrumental in their chemical conversion.
To classify the problem, the so-called Damköhler number (Da I) is used, which
consists of the ratio of the number of chemically reacted moles to the number of
“downstream” (moles delivered by the flow at a later point in time).
With high Damköhler numbers, a rapid chemical reaction takes place, so the
flow characteristics determine the chemical reaction.
In the case of low Damköhler numbers, the chemical reaction rate is rate-
controlling, so the relevance of the flow characteristics for the chemical reaction
takes a back seat.
In conjunction with the reaction rate constants kRea and the molar concentration
c, the reaction order n gives us information about the chronological progress of the
chemical reaction. The following relationship applies:
@c1
D kRea cn11 cn22 cn33 : : : (4.54)
@
The temporal change of c1 corresponds to the reaction rate of the species and is
given in abbreviated form as per Eq. (4.55):
Y
RP vol;1 D kRea cni i (4.55)
i
In stoichiometric reactions, ci can be defined by means of c1 , via the relationship:

ˇ ˇ
ˇ iˇ
ci D ˇ ˇ c1 (4.56)
1
Using the relationship as per Eq. (4.56), Eq. (4.55) becomes

Y ˇˇ i ˇˇni Y n
RP vol;1 D kRea ˇ ˇ c1i (4.57)
i
1 i
The reaction rate constant kRea and the product of the relationship of the
stoichiometric coefficients can be combined into the constant aRea . This leads
to (4.58) as follows:
Y
RP vol;1 D aRea cn1i D aRea c˙n
1
i
D aRea cn1 (4.58)
i
The reaction order n in this case consists of the following:

X
nD ni (4.59)
i
For the special case n D 1, we obtain a time history of c1 , which can be

determined from the integral as per Eq. (4.60):
Zc1 Z1
dc1
D aRea d (4.60)
c1
c10 0
After integration, the relationship given in Eq. (4.61) can be derived for the
concentration c1 as follows:
c1 ./ D c10 exp.aRea / (4.61)
A first order reaction like this exists in char oxidization, for instance (provided
that char is available in sufficient quantity), since the concentration of oxygen
is limiting for conversion to carbon monoxide during the burn-out process under
furnace conditions.
Here the derivation of a relationship for the reaction rate constant kRea is carried
out by means of an Arrhenius equation that contains the frequency factor k0;1 and
the activation energy E:

kRea D k0;1 exp E=.< T/ (4.62)
Several regular formulas can be used to determine the reaction rates of individual
species—and this enables a relationship between the individual reaction rates of the
species involved in the reaction to be derived with the help of the extent of reaction
Rlz based on Eq. (4.63):
cP l;1 cP l;2 cP l;n

Rlz D D D ::: D (4.63)
l;1 l;2 l;n
Furthermore, adding all the stoichiometric coefficients in a reaction yields the

value zero:
X
Nn
l;i D 0 (4.64)
iD1
If the reaction rates are known, each species involved in the reaction can be
determined by means of a transport equation. If we wish to reduce the number of
transport equations, we can use the Shvab–Zeldovich formulation if the number of
species involved Nn is greater than the number of reaction equations L.
Linearly independent linear combinations can therefore be specified by Gaussian
elimination (Nn L) (Zinser 1985). This means that a transport equation does not
have to be solved for each species within the framework of the model—when using
the formalism described as the Shvab–Zeldovich formulation, only L species are
determined by means of transport equations.
A conceptual model of the flow of pulverized coal combustion is illustrated in
Fig. 4.13. The raw coal particle is subject to pyrolysis (Reaction 1, Eq. (4.65)), where
the ash is first regarded as an inert substance during model development.
A special chapter of the book is devoted to the modeling of the ash transformation
processes.
In the model, the volatiles are released in the form of carbon monoxide,
hydrogen, and hydrocarbons.
In a heterogeneous reaction (which is dependent on the local concentration of
oxygen that occurs at the surface of the char), the remaining char is oxidized into
CO as an intermediate product (Reaction 2, Eq. (4.66)). Methane (CH4 ) is used as
an representative for the hydrocarbons. In a two-step reaction, the released volatiles
are oxidized via CO into CO2 and H2 O (Reaction 3, Eq. (4.67) and Reaction 4,
Eq. (4.68)).
Ash Ash
Energy Char
Ash
Raw coal O2
CO CO2
Energy CXH Y
H 22O
Volatiles
Fig. 4.13 Model of pulverized coal combustion

The relevant reaction steps are specified in Eqs. (4.65) to (4.68). Here the variable
NP is the number of particle size classes in question and RC is the raw coal.
k1 X
NP
j1;RC j RC ! 1;Cj Cj C 1;CH4 CH4 C 1;CO CO C 1;H2 O H2 O (4.65)
jD1
X
NP
ˇ ˇ k2;j
ˇ2;C ˇ Cj C j2;O j O2 ! 2;CO CO (4.66)
j 2
jD1
k3
j3;CH4 j CH4 C j3;O2 j O2
! 3;CO CO C 3;H2 O H2 O (4.67)
k4
j4;CO j CO C j4;O2 j O2
! 4;CO2 CO2 (4.68)
Pyrolysis
Pyrolysis is a thermal process which occurs at temperatures above 300 ı C. During

pyrolysis, an organic substance is converted into the constituents of volatiles, tars,
and char. Tars are hydrocarbons that condense with a decrease in temperature and
exist in liquid form at room temperature. The overall process can be described
in simplified form by two partial reactions. Within a range of 200–500 ı C, the
primary reaction of the pyrolysis process in the interior of the particle leads to the
breakup of weak bridges and side groups of higher molecular organic substances
(e.g., cellulose, plastics, and fats) and to the dismantling of the macromolecular
framework structure in the pore system.
The small fragments of the fuel molecules are stabilized by various chemical
reactions. In the temperature range between 300 and 550 ı C, condensable hydro-
carbons (tars) are formed. At higher temperatures these amounts of tar are reduced
by cracking reactions. Gaseous hydrocarbons, carbon monoxide, water, and sulfur
and nitrogen compounds are also formed. Solidification of the plastic structure is
effected at temperatures of around 500 ı C. A further increase in temperature leads
to the fragmentation of carbon monoxide and hydrogen. After devolatilization, the
char has heavily widened pores—so it has a much larger internal surface area
than the original material. The second reaction step of pyrolysis describes the
subsequent gas formation phase which results from the secondary reactions and
thus all subsequent reactions that occur during transport of molecules in the particle
interior and outside of the particle. This process occurs between 500 and 1200 ı C.
Here cracking reactions degrade the higher molecular substances formed in the first
step into low molecular substances, with the result that following further reactions
in the gas phase, only the stable species H2 , CO, and CO2 as well as low molecular
aliphatics (C2 H2 , CH4 , C2 H6 , etc.) are subsequently present. In addition to these
major components, amounts of chlorine, fluorine, nitrogen, and sulfur expelled with
the pyrolysis gas are also present in the form of their hydrogen compounds NH3 ,
H2 S, HCN, HCl, and HF (Bilitewski et al. 1985).
Modeling Pyrolysis
The characteristics of the pyrolysis process of pulverized coal particles are depen-
dent on the temperature and the heating rate. At a heating rate of 10 K/s, a lower
volatile content is released than is the case in the relationships of swirling pulverized
coal flames with typical values of 104 105 K/s. The duration of pyrolysis in
pulverized coal furnaces amounts to around 100 ms and roughly 1 to 2 s for typical
particle burn-out.
There are a number of models with varying complexity, such as the pyrolysis
model with two parallel reactions of (Kobayashi et al. 1976), which distinguishes
between low and high-temperature pyrolysis zones, or the model of the functional
groups of (Solomon et al. 1986). Other more complex pyrolysis models, like the
multi-step model by Reidelbach and Algermissen (1981), lead to the solution of a
stiff differential equation system. In a practical application with models like this,
the difficulty lies in the fact that the model parameters are generally not available
for the coals used. One commonly used approach is based on the 1-step pyrolysis
model of (Badzioch and Hawksley 1970):
X
NP

cP VM D k1;0 exp E1 =.< TP;j / &1;VM YRC (4.69)
jD1
Particle temperature TP;j also occurs and this can be modeled on the basis of
the balancing of reaction heat being released and heat conduction in the particle
boundary layer; volatile content &1;VM is yet another variable.
Numerous modeling approaches of varying complexity exist for the modeling
of the pyrolysis of coal. A pyrolysis model based on the representation of coal by
functional groups was presented by Gavalas et al. (1981). The model propagated
by Solomon FG-DVC (Serio et al. 1987, 1989; Solomon et al. 1988; Zhao et al.
1994, 1996), the FLASH CHAIN model by Niksa (1991; 1994; 1995; 1996), and
the CPD model by Fletcher (1989; 1990; 1992) are all highly detailed. The FG-DVC
(Serio et al. 1998) and the FLASH CHAIN model (Niksa 2000) were expanded to
describe the pyrolysis of biomass. Extensive coal-specific datasets (which had to be
determined experimentally) were originally required in order to use these models.
Interpolation methods were then proposed to derive the data from the ultimate
analysis. The individual models were compared with one other and published by
Kellerhoff (1999), Rummer (1999), and Solomon et al. (1993).
A series of kinetic approaches have been published, comprising Arrhenius
approaches of the nth order (see Anthony and Howard (1976), Kobayashi et al.
(1976), Badzioch and Hawksley (1970)), several independent parallel reactions
(Nsakala et al. 1977), numerous competing reactions (Kobayashi et al. 1976), and
Table 4.4 Kinetic data for mass loss during pyrolysis

Authors Atmosphere k1;0 in 1/s E1 /<
Anthony et al. (1975) Inert 2:83 102 5.586 K
Anthony et al. (1975) Inert 7:06 102 5.939 K
Badzioch and Hawksley (1970) Inert 0:84–6:51 105 8.900 K
Solomon et al. (1986) Inert 4:28 101 4 27.500 K
Truelove and Jamaluddin (1986) Inert 6:20 103 5.530 K
Truelove and Jamaluddin (1986) Inert 2:00 104 5.942 K
Beck and Hayhurst (1990) Oxidative 3:00 103 2.766 K
Fletcher (1989) Inert 2:30 1014 27.680 K
Kobayashi et al. (1976) Inert 6:60 104 12.582 K
Kellerhoff (1999) Inert 1:50 105 8.630 K
multiple reactions of the 1st order with distributed activation energy. Ultimately,
an approach by Jüntgen and van Heek (1970) found widespread acceptance for the
case that mass loss is of principal interest—and this approach is now mostly used for
CFD applications. It is based on a series of overlapping, parallel reactions of the 1st
order. This can be approximated by a single expression of the 1st order, which has
both the lower activation energy and the lower pre-exponential. We can therefore
write this as follows:

YVM D k1;0 exp E1 = .< TP / 1;VM YRC (4.70)
If we were to enter the values specified in Table 4.4 graphically, we could easily
conclude that the Badzioch values are a very good representation of the midfield.
These values were ultimately used by several authors (e.g., Müller (1992), Epple
(1993)) for the simulation of pulverized coal furnaces (Fig. 4.14).
Char Burn-Out
In comparison to the faster pyrolysis, the burning of the coal particle represents
the rate-controlling step. Here the influences on reaction conversion are specified
by the chemical reaction and diffusion through the pores and the boundary layer.
The Arrhenius diagram (Fig. 4.15) illustrates these subprocesses, which are rate-
controlling for the burn-out reaction in different temperature ranges.
At low temperatures, the oxygen diffuses into the finely branched pore system
sufficiently quickly, resulting in a limitation of the chemical reaction. If the
temperature rises above 750 ı C (Günther 1974), the chemical conversion rate is
higher and depletion of the oxygen molecules in the pore structure occurs. As a
result of this, oxygen molecule transport resulting from diffusion into the particle
interior is rate-controlling. At even higher temperatures (greater than 900 ı C),
carbon oxidation takes place almost exclusively at the outer char surface, since the
Temperature
in °C
100 - 200 Thermal drying, dehydration (physical)
Deoxidation, desulphuration; elimination of carbon dioxide and

250 water of constitution; depolymerization. Beginning of the
elimination of hydrogen sulfide
340 Breakup of aliphatic bonds. Beginning of the elimination of

methane and other aliphatics
380 Carburation phase (enrichment of the carbonization material with carbon)
400 Breakup of the carbon-oxygen and carbon-nitrogen bonds
400 - 600 Conversion of the bituminous material to low-temperature

carbonization oil or low-temperature carbonization tar
Cracking of bitumen materials into temperature-resistant

materials (gaseous short-chain hydrocarbons). Formation of
600 aromatics (benzene derivatives) as per the following reaction
scheme (>600 °C)
Olefin (ethylene) dimerization to butylene; dehydrogenation to
>600 butadiene; Dien reaction with ethylene to cyclohexane; thermal
aromatization to benzene and higher-boiling aromatics
Fig. 4.14 Pyrolytic decomposition of organic materials, dependent on temperature (Bilitewski

et al. 1985)
oxygen molecules cannot diffuse sufficiently into the pore structure. As a result,
the diffusion of oxygen through the boundary layer surrounding the char particle is
rate-controlling.
The overall rate of the char burn-out can be specified by means of Eq. (4.71). The
index j corresponds to the actual particle size class:
wCov;Charj D k2;eff pO2 ;1 AP;spec;Charj (4.71)
The partial pressure of the oxygen pO2 ;1 is determined by weighting the oxygen
concentration (determined by a transport equation) and the physical total pressure.
The determination of the effective reaction rate coefficient k2;eff and the specific
surface area of the deflagrating particle AP;spec;Charj is described in the following
sections.
Rate controling through
log keff Boundary layer

chem. Reaction
diffusion
Pore
diffusion
~ 900 °C ~ 750 °C
Temperatur rising 1/T
Fig. 4.15 Arrhenius diagram of char burn-out
Determination of the Effective Coefficient of Char Burn-Out Reaction
The coefficient k2;eff is composed of the described partial processes of physical

diffusion and chemical reaction. The formulation of the chemical rate is given by
Eq. (4.72):

k2;Char D k2;Char;0 exp E2 =.< TP;j / (4.72)
Here the frequency factor k2;Char;0 and the related activation energy E2 =< have
the values given in Table 4.5.
The diffusive rate is addressed by Eq. (4.73):
48 DO2
k2;ph D 105 (4.73)
< dP;j Tg
The diffusion coefficient DO2 occurring in Eq. (4.73) is determined in Eq. (4.74).
This coefficient is a function of the boundary layer temperature Tbl , which is
determined from the arithmetic mean of the particle temperature and the gas-phase
Table 4.5 Parameters of char burn-out reaction

Related
Frequency factor activation
Reaction: k2;Char;0 energy E2 /< Reaction
Char burn-out [kg/m2 s barn ] [K] order Literature source
Hard coal 204 9553 1 Smoot and Smith (1985b)
Brown coal 93 8157 0:5 Hamor et al. (1973)
temperature. A reference value of the coefficient (which refers to a temperature of

1600 K and is given in Eq. (4.75)) also appears in Eq. (4.74).

1:75
Tbl
D O2 D DO2 .1600 K/ (4.74)
1600 K
DO2 .1600 K/ D 3:39 104 m2 =s (4.75)
The effective reaction rate can now be determined as per Eq. (4.76) by means of
the partial processes described above, with the chemical and physical rates given in
Eqs. (4.73) and (4.74). In general form, this is as follows:

k2;eff nc
k2;eff D k2;Char pO2 ;bl1 (4.76)
k2;ph
In general, the reaction rate must be determined numerically as per Eq. (4.76),
but relationships can be analytically derived for the cases given in Table 4.5.
Equation (4.76) can be converted into the form of Eq. (4.77) for the case given in
Table 4.5 (a reaction order of one).
1
k2;eff D pO ;bl1 (4.77)
1=k2;ph C 1=k2;chem 2
In the case of brown coal, the reaction order has a value of 0.5 in Table 4.5. Here
k2;eff can be determined analytically by squaring. This leads to (4.78):
v !
u 2
u k2;chem 2
1 k2;chem
k2;eff D t C 4 k2;chem pO2 ;bl1 (4.78)
k2;ph 2 k2;ph
Calculating the Specific Surface of Char
Since the oxidation process causes a decrease in mass of the particle, its specific
particle surface also changes and this is defined by Eq. (4.79), in which the particle
surface AP is related to the mass of the mixture mMix :
AP
AP;spec D (4.79)
mMix
AP;spec AP dP2
D D (4.80)
YP YP mMix P 6 dP3
By converting Eq. (4.80) we obtain an equation for determining the specific

surface area, which is specified in Eq. (4.81).
6 YP
AP;spec D (4.81)
P dP
1
P D (4.82)
YRC YChar YAsh
C C
RC Char Ash
The average particle density, which can be calculated with Eq. (4.82), consists
of the components raw coal, char, and ash and is related to the particle volume.
We must now determine a relationship for the course of burn-out, or the change in
the particle diameter during the char burn-out. To do this, we use the principle of
the “Shadow Method,” which was originally introduced by Spalding (1982). Here
the actual local fuel concentration is based on a shadow concentration, which is
the fictitious concentration of the fuel. This concentration would occur if the fuel—
without reacting—were present under otherwise unchanged conditions of transport
in the flow field. The shadow concentration is determined from the product of the
degree of mixing and the initial concentration of the fuel. In this way, we can define
the burn-out value BCA for char and ash:
1;Char YRC C YChar C YAsh

BCA D 1 (4.83)
.1;Char YRC;0 C YAsh / fMix
The local solids concentration in Eq. (4.83) is based on the concentration in the
inlet (index 0) multiplied by the degree of mixing fMix . The fraction of residual char
(in the raw coal) reduced by the volatiles content is addressed by the stoichiometric
coefficient 1;Char . Since char is not yet present in the inlet, its concentration does not
occur in the denominator of Eq. (4.83). The procedure for raw coal (RC) is similar
to this, where the value mCoal;loss of the total mass loss of coal is as per Eq. (4.84).
YRC C YChar C YAsh

mCoal;loss D 1 (4.84)
.YRC;0 C YAsh / fMix
The following relationship applies for the relationship of the particle surface AP
of the reacting particles and of the original surface AP;0 :
AP
D .1 mCoal;loss /n (4.85)
AP;0
If we set the exponent n in Eq. (4.85) to zero, the diameter of the particle remains
unchanged. This would correspond to a practical example where the particle is
hollowed out at its core, as can be the case for very small particles (Zinser 1985).
At a value of one, the decrease is linear. The change in the particle surface during
the various stages of the combustion process is shown in Fig. 4.16 for a value of
A Part
A Part,0 Pyrolysis
1.0 Char burn-out
0.8
0.6 nB = 2/3
0.4
0.2
0.0
0.0 0.5 BC 1.0
Fig. 4.16 Change in the grain surface during the combustion process
n = 2/3. We now want to find a relationship for the surface of the particle AP;spec
related to the mass of the mixture.
On the basis of Eq. (4.79), the relationship Eq. (4.86) results from the relationship
of the current value AP;spec and the original value AP;spec;0 , using the approach of
Eq. (4.85):
AP;spec AP
D D .1 mCoal;loss /n (4.86)
AP;spec;0 AP;0
If we use Eq. (4.81), we obtain the specific surface area for the fictitious case of
a non-reacting flow as per Eq. (4.87).
6
AP;spec;0 D .YRC;0 C YAsh;0 / fMix (4.87)
P;0 dP;0
Using the approach of Eqs. (4.86) and (4.87), we can determine a relationship for
the current particle surface AP;spec :
6
AP;spec D .YRC;0 C YAsh;0 / .1 BCA /n fMix (4.88)
P;0 dP;0
Taking into account the definition of mCoal;loss as per Eq. 4.84, Eq. (4.88) then
6 .1 BCA /n .YRC;0 C YChar C YAsh;0 /

AP;spec D (4.89)
P;0 dP;0 .1 mCoal;loss /
Since only the specific surface area of the char fraction is relevant for the
heterogeneous reaction, we must determine its specific surface area:
YChar YChar
AP;spec;Char D AP;spec D AP;spec (4.90)
YP YRC C YChar C YAsh
If we insert the relationship Eq. (4.89) into Eq. (4.90), then the total particle
concentration is no longer necessary, since the particle concentration consists of
the components raw coal, char, and ash—and this results in the calculation equation
for the specific reactive surface of the char fraction as per Eq. (4.91).
6 .1 BCA /n YChar
AP;spec;Char D (4.91)
P;0 dP;0 .1 mCoal;loss /
This equation can be used to determine the reaction rate of the char burn-out in
the relevant particle size class “j” using Eq. (4.71). Since this relationship occurs as a
source term for the char in the transport equation, its linearization is recommended.
The Burn-Out of Volatiles
In the case of reaction modeling in turbulent flows, we must distinguish between

macro mixture and micro mixture—in this type of flow the micro mixture on
a molecular level can be crucial for the chemical reaction. Here the definitive
microstructures have a characteristic dimension in the order of magnitude of the
Kolmogorov (micro) length scale (Kolmogorov 1962).
The macro mixture is addressed by describing the turbulent transport processes.
In reaction modeling, the determination of the source terms is relevant, because
these are important for the reaction conversion of the species. However, the source
terms are non-linear functions of the temperature, the pressure, and the concentra-
tions. The determination of the time-averaged source terms using Eq. (4.92) cannot
generally be carried out by using the time-averaged values of temperature, pressure,
and concentrations.

S.T; p; Y1 ; Y2 ; : : :/ ¤ S T; p; Y1 ; Y2 ; : : : (4.92)
The difficulty involved in model creation is to establish a relationship for the

determination of a source term. The features of the simpler model approaches are
briefly explained in the following.
In the case of diffusion flames, where air and fuel are added separately, this
type of model approach is known as “mixed is burned.” This model method, as
can be used for homogeneous gas-phase reactions, results in too-high temperatures
in the combustion zone—and it also requires a fast chemical reaction. The “Eddy-
Breakup” model (Howe and Shipman 1964; Spalding 1970) was previously used
for premixed flames and subsequently for diffusion flames as well. The reaction
Reaction zone
Flame holder Ambient, hot

reaction products
Cold fuel-air mixture
Eddy consisting of fuel-air mixture
Fig. 4.17 Conceptual model of eddy transport in a premixed flame
rate corresponds to the eddy dissipation rate of the unburned fuel-air mixture. The
conditions in a premixed flame are shown in Fig. 4.17.
In the combustion zone, the flow of the premixed flame contains eddies, which
consist of a still unburnt fuel-air mixture. No reaction occurs in these eddies due to
too-low temperatures. When these eddies dissipate, however, and mix with the hot
reaction products that surround them, they do evince a chemical reaction.
The degree of mixing represents a passive scalar quantity—its fluctuation
02
(gMix D fMix ) can be considered as being a measure of the eddy dissipation rate.
The transport equation to be solved here (with a parameter set as per Spalding (Cg1
= 2.7 and Cg2 = 1.787) (Spalding 1971)) is as follows:

@ @ @ eff @gMix
.%gMix / D %wj gMix
@ @xj @xj g @xj
(4.93)
@fMix 2 "
C Cg1 turb Cg2 % gMix
@xj k
A further model, which was used for diffusion flames and premixed flames, is
the Eddy Dissipation Model.
The conceptual model also uses the eddy transport approach. In the case of
diffusion flames, the eddies intermittently contain fuel and air. If these eddies are
small enough, or if they have dissolved, then the chemical reaction of the reactants
subsequently occurs.
In the case of the Eddy Dissipation Model (see Magnussen and Hjertager (1976)
and Magnussen (1981)), the reciprocal relationship of turbulent kinetic energy k
and its dissipation " is used as a measure for the dissipation of the eddy. This is then
multiplied by the time-averaged concentration of the reacting species. The physical
unit of "=k is 1/s, with the result that a less turbulent time scale has a high reaction
conversion.
If we apply this principle to the burn-out reaction of the volatile component

methane (which represents the hydrocarbons), the reaction velocity thus corre-
sponds to the minimum from the eddy dissipation rates of the methane, the oxygen,
and the reaction products.
The intermediate product carbon monoxide (which can be oxidized into carbon
dioxide) also occurs in Eq. (4.95), in addition to water vapor.

CEDC2 "
cP CH4 ;3 D min Y CH4 ; Y O2 ; jY Prod Prod j CEDC1 (4.94)
CEDC1 k

Y H2 O Y CO 1 4;CO
YProd Prod D 3 C Y CO2 (4.95)
3;H2 O 3;CO 3;CO 4;CO2
Magnussen and Hjertager (1976) state that the constants CEDC1 and CEDC2 have
values of 4.0 and 2.0, respectively. In more recent studies, see, e.g., Visser (1991),
values of 0.5 to 0.7 were used for CEDC1 (rather than 4.0) and this produced results
which were actually closer to the measurement results.
The oxidation of CO only takes place in coexistence with water vapor or with
the resulting OH radicals (Warnatz 1979). This is why we add a further variable,
in addition to the usual three terms of the eddy dissipation concept. According to
Kozlov (1958) and Dryer and Glassman (1972) this added variable is specified in
Eq. (4.96).

0:5
0:25

12 4;CO2 0:75 Y H2 O Y O2 20130
cP CO2 ;kin D 2:24 10 Y CO % exp
4;CO MH2 O MO2 T
(4.96)
The advanced eddy dissipation concept thus results in the following Eq. (4.97):

Y CO Y O2 CEDC2 k "
cP CO2 ;4 D min ; ; cP CO2 ; cP CO2 ;kin CEDC1
4;CO 4;O2 CEDC1 " CEDC1 k
(4.97)
When using Eq. (4.97), it should be borne in mind that at the beginning of the
simulation, the field values of the CO2 concentration must have the value zero. The
data fields should therefore be initialized with a finite value.
4.3.2 Modeling the Forming of NOx and Its Reduction
In the 1970s of the last century, it was recognized that oxides of nitrogen formed
during the combustion of fossil fuels must be regarded as a contributory cause of
environmental damage—and forest decline was attributed to these oxides in the
1980s. The nitrogen oxides produced during combustion initially consist of more
than 95 % nitrogen monoxide NO; the remainder is nitrogen dioxide NO2 and
nitrous oxide N2 O. The sum of the NO and NO2 concentrations is referred to as

NOx . The formation of nitrous oxide N2 O can only be observed in fluidized bed
furnaces in certain cases. This species is otherwise negligible in most combustion
systems. The focus is therefore on nitrogen monoxide NO and nitrogen dioxide
NO2 . The effect of nitrogen oxides as anthropogenic polluting gases lies in the
fact that the NO contained in exhaust gas (after its emission to the atmosphere)
is converted to NO2 . After contact with water it is dissolved as nitric acid and when
deposited with dust or rain it contributes to acidification of the soil, thus damaging
the vegetation. Nitrogen oxides can also contribute to the destruction of the ozone
layer in the stratosphere. This is why both the USA and the Federal Republic of
Germany legally restricted NOx emissions from large combustion plants. In 1984
the Large Combustion Plants Directive came into force in the Federal Republic
of Germany (13th Federal Emission Control Act (BImSchV)). For plants with a
capacity of more than 300 MW, NOx emissions (calculated as NO2 ) were limited to
200 mg/m3 (under normal conditions), based on 6 % oxygen content in the exhaust
gas. It has been shown that nitrogen oxide emissions can be drastically reduced by
combustion modification measures. This limit was adhered to by pure combustion
modification measures in almost all brown coal-fired plants. In the case of hard coal-
fired plants, NOx emissions were also greatly reduced by combustion modification,
in particular by air grading. To ensure adherence to the 200 mg/m3 limit during
continuous operation (6 % O2 under normal conditions), hard coal-fired plants were
equipped with Selective Catalytic Reduction (SCR) technology. Despite existing
SCR systems, it still makes sense to exploit the available potential for primary-side
NOx reduction in air staging, since this can reduce the necessary expenditure (NH3
amounts, own use, etc.) involved in the use of SCR—so it is interesting to know
that in implementing furnace concepts with the help of a furnace simulation, we can
actually estimate the existing NOx reduction potential.
NOx Formation Mechanisms
In combustion systems, NO formation is based on the following mechanisms:

• Thermal NO formation
• Prompt NO mechanism
• Fuel NO formation
These mechanisms, explained briefly below, contribute in very different ways
and in widely varying degrees to the total NO emissions formed.
Thermal NO Formation
Basically, the formation of NO can take place through a reaction of molecular aerial
nitrogen or fuel-bound nitrogen. NO formation based on the thermal NO formation
mechanism becomes significant at temperatures above 1800 K, since a dissociation
of aerial nitrogen molecules is then possible.
This mechanism was discovered during experimental studies (Zeldovich 1946)

as early as the mid-20th century—here nitrogen oxide is formed through the thermal
reaction of aerial nitrogen and oxygen. This chain reaction mechanism runs in fuel-
independent manner and is essentially based on the following reaction steps:
kRea1
O C N2

)
*
NO C N (4.98)
kRea1
and
kRea2

N C O2 )
*
NO C O (4.99)
kRea2
Here the first reaction step is rate-controlling, since the stable nitrogen molecule
with its triple bond (binding energy of 941 kJ/kmol (Hayhurst and Vince 1980))
must be split at an activation energy of 314 kJ/mol (de Soete 1981). If we use
the Arrhenius approach for the reaction rate k1 , we obtain a very high activation
temperature of around 700 K. This makes it clear that thermal NO formation is
exponentially dependent on the flame temperature and only linearly dependent on
the oxygen concentration. Here the residence time in the zone of highest temperature
is a crucial factor in thermal NO formation—so in practice, we find that it is usually
the interaction between turbulence and chemical reaction that is of key importance
for the amount of thermally formed NO emissions. This is demonstrated by the fact
that even at a temperature variation of 20 % above average and the resulting short-
term peak temperature, thermal NO formation increases by 15 times (Koopman
1985). These temperature fluctuations have an effect on the change in oxygen
concentrations, since the equilibrium constant of the O2 dissociation reaction is also
heavily dependent on the temperature.
K3
*
O2 ) 2O (4.100)
p
cO D K3 cO2 (4.101)
The molar NO rate of formation based on the reactions (Eqs. (4.98) and (4.99))
can be specified as follows:

d cNO 2 kRea1 cO cN2 1 c2NO = K1:2 cN2 cO2
D (4.102)
d 1 C .kRea1 cNO =kRea2 cO2 /
with kRea1 as per Eq. (4.112). The relationship for the equilibrium constant is
kRea1 kRea2
K1:2 D (4.103)
kRea1 kRea2
The global step reaction for the formation of nitrogen oxides is
K1:2

N2 C O2 ) * 2 NO (4.104)
The relationship for the determination of the molar NO rate of formation can be
simplified under the assumption that the NO concentration is negligible (cNO D 0)
either initially or when far below the current equilibrium conditions and that the
oxygen concentration is very much greater than the concentration of NO (cO2
cNO ). This results in the following:
d cNO
D 2 kRea1 cO cN2 (4.105)
d
The oxidation of atomic nitrogen by OH radicals becomes significant at high
temperatures and where a high water content exists. The reaction step as per
Eq. (4.106) is thus an alternative reaction to that of Eq. (4.99).
kRea4

N C OH )
*
NO C H (4.106)
kRea4
kRea5

H C O2 ) *
OH C O (4.107)
The NO rate of formation of the extended Zeldovich mechanism is thus:

d cNO 2 kRea1 cO cN2 1 c2NO = K1:2 cN2 cO2
D (4.108)
d 1 C kRea1 cNO =.kRea2 cO2 C kRea4 cOH /
The reagents required for the formation reaction of the thermal NO are predom-
inantly radicals, which are only formed during burn-out of the combustion gases.
The procedure of the thermal NO formation is therefore primarily expected to occur
after the actual conversion of the fuel in the zone of hot combustion gases.
Modeling of Thermal NO Formation (Zeldovich Mechanism)
Gas flame models with very different levels of complexity are used for modeling the
formation of nitrogen oxides. Here the simplest case begins with the application of
simplified relationships as per Eq. (4.105), under the assumption that the instan-
taneous value of the NO formation corresponds to the expected value. A much
more complex case is the realization of complete, forward, and reverse reaction
rate-dependent velocities as per Eqs. (4.105) and (4.108), addressing the turbulent
fluctuations in the determination of the time-averaged rate of reaction.
The following provides a brief overview of possible modeling approaches.
Jones (1980) advocates a relatively simple modeling approach to the description

of the Zeldovich mechanism. The instantaneous NO formation rate of Eq. (4.102)
is thus simplified, taking the form of Eq. (4.105). This would seem to be acceptable
due to the NO concentrations in flames that mostly lie below the equilibrium value.
Jones also regards the assumption of an oxygen atom-equilibrium concentration as
being irrelevant. If we assume that the oxygen disassociation reaction (Eq. (4.100))
is balanced, we then obtain the instantaneous NO formation rate:
s
YO2 YN2 67915 K
RP vf NO;th D 4:09 10 T
13 0:0675
MNO exp (4.109)
MO2 MN2 T
A very strong dependence of thermal NO formation on temperature is evident

from the high value of the activation energy. A realistic description of the reaction
process by means of the turbulence interaction is therefore required. Here the use of
a ˇ-probability density function to determine the temperature fluctuations according
to Jones (1977) provided a good match between measurement and calculation in the
case of a propane gas flame.
Gouldin (1974) is also of the opinion that the two conditions for the application
of Eq. (4.108) are met. The setting of the equilibrium value of the oxygen atom
concentration and the nitrogen atoms in flames is dependent on whether or not the
time scale of the turbulence is greater than the duration of the longest timeframe
of the two operations. These conditions are met according to Gouldin, who also
assumes that the fluctuations in the concentrations of species are negligible in
comparison to the temperature fluctuations. He advocates using a probability density
function truncated at the ends, with a temperature fluctuation intensity approximated
from the mixing length approach.
Bartok et al. (1972) use the unabridged form of the NO formation rate of
Eq. (4.102), with the equilibrium constant of the oxygen disassociation reaction
determined from the Janaf tables (Janaf 1971) (Eq. (4.100)) as per Eq. (4.101)

c2 mol
K3 D O D 25 expŒ59386 K=T (4.110)
c O2 cm3
and the cO concentration which can be determined as follows:

p mol
cO D 5 expŒ29700 K=T c O2 (4.111)
cm3
where cO2 in mol/cm3. In the following pages, a model will be presented, one
that has proven itself both in the prediction of NOx emissions in single burners
in the pilot-plant scale (Schnell 1990) and in a variety of large combustion plants
(Epple 1993).
The equation for determining the NO formation rate is given in Eq. (4.102).
Equation (4.102) can be simplified into Eq. (4.105), for the above reasons. With
the oxygen atom concentration as per Eq. (4.111) and the forward reaction rate
coefficient of the reaction (Eq. (4.98)) according to Fenimore and Fraenkel (1980),
we obtain:

14 cm3
kRea1 D 1:8 10 expŒ38370 K=T (4.112)
mol s
Now we obtain the expected value of the NO mass source using a probability
density function of the temperature:
ZTmax
MNO 3
RP vol NO;th D 2 kRea1 cO cN2 10 P.T/ expŒ38370 K=T dT (4.113)

Tmin
And if we use Eq. (4.111) to determine the oxygen atom concentration and the
relationships as per Eq. (4.112), we obtain:
ZTmax
p MNO
RP vol NO;th D 1:8 1012 cO2 cN2 P.T/ expŒ68070 K=T dT (4.114)

Tmin
Here the oxygen and nitrogen concentrations have the physical unit [mol/cm3],
which can be determined from the mass concentrations as follows:

YO Mix 103 YN Mix 103 mol
c O2 D 2 respectively cN2 D 2 (4.115)
MO2 MN2 cm3
The temperatures Tmin and Tmax occurring in Eqs. (4.113) and (4.114) can be
restricted by the application in question. The temperature Tmin can correspond to
the respective inlet value of the fluid (which has not yet reacted). The temperature
Tmax is limited by the adiabatic combustion temperature. An estimate can be carried
out in that the total converted reaction enthalpy is transferred to the exhaust gas
in the form of perceptible heat during the adiabatic combustion of a stoichiometric
mixture. We thus obtain the adiabatic flame temperature from the heating value
of the fuel Hu, the minimum air requirements nAir;min , and the average spec. heat
capacity of the exhaust gases cp :
Hu
Tad D (4.116)
.1 C nAir;min /cp
Prompt NO Mechanism
The prompt NO mechanism is related to the thermal NO formation process, since

molecular nitrogen is also the starting point for NO formation. The mechanism
was not immediately recognized as an independent reaction path and raised some
controversy in discussions after it was discovered by Fenimore (1970). Fenimore’s

point of view ultimately gained the upper hand—he stated that in fuel-rich hydro-
carbon flames, rapid nitric oxide formation takes place in the primary reaction zone
through the attacks of hydrocarbon radicals on nitrogen molecules (the radicals only
being present in that zone)—hence the designation “prompt NO” formation. This
conclusion is derived from the fact that no concentrations of nitrogen oxides over
the equilibrium were found in hydrogen and carbon monoxide flames. This was only
observed in methane, ethylene, and propane flames, whereby the NO concentration
increases with increasing fuel-air ratio. The initiating reactions of the prompt NO
mechanism are as follows:
C2 C N2 ! 2 CN (4.117)
CH C N2 ! HCN C N (4.118)
CH2 C N2 ! HCN C NH (4.119)
The cyanide species are coupled via a fast equilibrium reaction:
HCN C H $ CN C H2 (4.120)
The products of the reactions (Eqs. (4.118)) and (4.119)) are indistinguishable
from one another due to the reaction (Eq. (4.119)).
NH C OH $ N C H2 O (4.121)
The atomic nitrogen created by the reactions (Eqs. (4.118) and (4.121)) can be
converted to NO through the 2nd step of the Zeldovich mechanism.
Prompt NO formation is only slightly dependent on the temperature. During the
combustion of fuels in which fuel-bound nitrogen is present, prompt NO formation
in hot, lean flames is of minor importance from a quantitative point of view.
Fenimore and Fraenkel (1980) also discovered only a small fraction of prompt NO
in methane flames. The resulting hydrocarbon radicals are more likely to reduce
already-formed NO. This reaction step (see Fig. 4.19) is referred to as a “NO recycle
step,” which will be covered later in this book. It is generally assumed that—
quantitatively speaking—prompt NO formation is more or less insignificant in coal
dust flames. Hayhurst and Vince (1980), for example, had already shown in 1980
that the prompt NO mechanism contributes less than 5 % of the total emission in
a pulverized coal flame with 1 % fuel-nitrogen and a 50 % degree of conversion to
NO.
Fuel-NO Formation
In the combustion of solid fuels, more than 80 % of NO emissions are caused by the
fuel-NO formation mechanism. The background of this mechanism will therefore be
given special attention in the following pages. The prerequisite here is that a certain
fraction of the nitrogen is organically bound in the fuel. And this is the case in nearly
all solid fuels, as shown in Table 4.6. Solid fuels like coal, peat, and agricultural
waste products contain nitrogen to the order of 1 %, while wood, paper and plastic
waste products contain much less nitrogen. The nitrogen content of trees is around
1 %, with the highest proportion present in leaves and needles. In wood bark, the
proportion is 0.3–0.5 % and in the core of the tree trunk the nitrogen content lies
below 0.1 %.
Ultimately, however, we cannot deduce the amount of NO emissions produced
during combustion from the amount of fuel-nitrogen content. Several factors are
decisively involved here, e.g., how quickly the fuel-nitrogen can be released during
combustion. And the way the nitrogen is bound to the fuel plays a major role in
this case as well. Figure 4.18 shows an example of how nitrogen is bound into the
structure of the coal.
The amount of NO emissions produced during combustion is not necessarily
dependent on the amount of fuel-nitrogen content, rather on the proportion that is
converted to NO. If, for example, the total nitrogen content is converted to NO
during the combustion of high-volatile hard coal with a nitrogen content of 1.5 %
(daf), NO emissions of 4500 mg/m3 would be created (normally 6 % O2 ). In fact, the
conversion rates of fuel-nitrogen to NO typically range from about 15 to 30 %. One
initial step that is crucial for the formation of NO or its primary side reduction is the
release of N or the distribution of N in volatiles and in residual char. Once a particle
starts to burn, some of the nitrogen is released together with the volatiles, while
the remaining nitrogen remains in the char. This relationship is shown in Fig. 4.19,
using the example of a solid fuel.
Table 4.6 Typical nitrogen Fuel N content [Wt. %]

levels in certain fuels
Straw 0.3–1.5
Various agricultural waste products 0.4–3.5
Wood 0.03–1.0
Coal 0.5–2.5
Peat 0.5–2.5
Paper 0.1–0.2
RDF (Refuse-derived fuel) 0.8
Tire waste 0.3
Domestic waste 0.5–1.0
Plastic waste 0.0
Sewage sludge 2.5–6.5
Fig. 4.18 Model describing the structure of coal (Smoot et al. 1985a)
Char oxidation Fuel staging

Char N NO Recycle
Energy
NO
CHi
O2 O2
Raw Air ratio nAir 1

coal HCN NH i
N
Air ratio nAir 1
Pyrolysis NO
CH i
Energy
Air staging N2
Fig. 4.19 Fuel-nitrogen NO formation
The fuel particle passes into a combustion chamber, where it is heated through
convection and radiation. Typical heating rates lie between 104 and 105 K/s. In the
first step, pyrolysis of the fuel particle occurs and this mainly releases hydrocarbon
compounds. During this pyrolysis, a proportion of the fuel-nitrogen is also released.
Mainly HCN or NHi compounds are ultimately formed by this process. If we
now use air staging as a primary measure for NO reduction, combustion will
initially take place with an air or oxygen deficiency. HCN can thus be converted
into molecular nitrogen. Another primary measure for NO reduction, but one
which is far less common in practice is “fuel staging.” This principle is also
shown in Fig. 4.19. Finally, hydrocarbon radicals (CHi ) are created by the staged
addition of fuel. The hydrocarbon radicals attack the NO molecules, converting

them to intermediate compounds, e.g., (HCN)—this reaction step is referred to
as the NO recycle. The most common method of primary side NO reduction is
air staging. To achieve the highest possible degree of NO reduction, it is crucial
to release the fuel-nitrogen as early as possible. This enables the further reaction
of the intermediate nitrogen compounds (HCN, NHi ) to be influenced—and with
appropriate combustion control, there is a good chance that a large portion of
these compounds can be converted into molecular nitrogen—particularly when the
compounds are released in a substoichiometric (i.e., oxygen-deficient) atmosphere,
thus reducing the amount of NO. The reaction pathway of the nitrogen remaining
in the residual char is, however, much more difficult to influence. The probability
that NO will be formed from this is therefore substantially greater. A review on the
subject of fuel-nitrogen release during char combustion was published by Thomas
(1997).
The key to primary side NO reduction therefore lies in the release of nitrogen
with the volatiles. The key parameters for this are the type of fuel and its origin, the
volatiles content, the temperature, and the residence time. The nitrogen-volatiles
proportion increases as the degree of coalification of the fuel decreases. Low
temperatures or a low residence time favors the residence time of nitrogen in the
residual char (Baxter et al. 1996; Blair et al. 1976; Epple et al. 1995b; Haussmann
and Kruger 1990; Pohl and Sarofim 1976; Kambara et al. 1993; Solomon and Colket
1978).
The degree of the release of the nitrogen-volatiles (in dependence on the type
of fuel) is compiled for various coals in Table 4.7. The higher the degree of
coalification of the fuel, the higher is the proportion of nitrogen atoms bound to
aromatics. These are then released in a later stage of pyrolysis at temperatures of
around 800 ı C. This applies to hard coal, where the volatile-nitrogen is substantially
contained in tar compounds. These crack at high temperatures, resulting in the very
quick formation of HCN. For fuels with a low degree of coalification, such as
lignite and biomass, the weakly bound nitrogen compounds can be released directly
from the solid matrix. HCN compounds can be reduced to nitrogen or oxidized to
NO via the intermediate step of NHi formation. This depends mainly on the local
stoichiometry (see Fig. 4.19)).
Modeling Fuel-NO Formation
As initially mentioned above, the formation of NO from fuel-bound nitrogen is the

main source of NO emissions from pulverized coal furnaces.
The first model assumption is that the fuel-nitrogen is released in the form of
HCN, or the released products are very quickly converted to HCN. This assumption
was confirmed under oxidizing and under reducing conditions through experiments
conducted by Ghani and Wendt (1990). Since the fuel-nitrogen is liberated by the
pyrolysis reaction, one further assumption is that the fuel-nitrogen release rate in the
form of HCN is proportional to the pyrolysis rate. The release rate of HCN is thus
Table 4.7 Composition of brown and hard coal

Coal A B C C D D E F
Volatiles 51.3 47.2 36.8 34.3 25.7 25.7 22.8 11.0
[%daf]
Ash 16.1 18.8 5.6 4.3 6.0 8.2 9.3 3.9
[%daf]
Fixed
carbon 48.7 52.8 63.2 65.7 74.3 74.3 77.2 89.0
[%daf]
Heating value 24.6 31.9 33.8 34.4 34.4 35.2 35.1 34.4
[MJ/kg %daf]
C [%daf] 66.0 67.0 81.4 83.3 87.9 88.5 87.3 93.1
H [%daf] 0.6 2.7 5.1 5.2 4.9 5.0 4.6 3.1
O [%daf] 31.8 28.8 10.2 7.8 5.3 4.2 5.0 1.8
S [%daf] 0.4 0.2 0.8 0.8 0.9 0.7 0.6 0.7
N [%daf] 1.2 1.3 1.5 1.5 1.5 1.6 1.8 1.2
N [%N in 95 95 75 65 53 49 39 –
volatiles] –
A = Brown coal
B = Low-rank hard coal
C = High-volatile hard coal
D = Medium-volatile hard coal
E = Low-volatile hard coal
F = Anthracite
specified by Eq. (4.122):
cP VM MHCN
cP HCN;1 D cN;RC CN;VM (4.122)
cP VM;RC MN
The variable cP VM that occurs in Eq. (4.122) is the release rate of the volatiles
during the pyrolysis reaction. The constant corresponds to the nitrogen content of
the carbon, as is known through the ultimate analysis, for instance. Since only a
portion of the fuel-nitrogen is released in the form of HCN during pyrolysis (the
rest remains in the char particle), the factor is also included. This expresses the
dependence of the fuel-nitrogen content in the volatiles on the pyrolysis temperature
(here the dependence must be determined experimentally). Figure 4.20 shows such
a correlation—here it was found that practically all the carbon–nitrogen is released
by the pyrolysis process at pyrolysis temperatures of 1800 K.
In addition to the predominant amount of nitrogen released by pyrolysis, we
must also address the amount of nitrogen that remains in the residual char. Here
we assume that this proportion decreases along with the rate of the char burn-out
and is also released in the form of HCN. The rate of release of the residual nitrogen
Fig. 4.20 HCN release, 60
Weight loss [%]

dependent on the pyrolysis Pittsburg coal
temperature (Wendt 1980) 40
20
Char
0
100
80
Weight loss [%]

60
Pittsburg coal
40
Char
20
0
500 700 900 1100 1300 1500
Pyrolysis temperature [°C]
bound in the char is therefore as follows:
X
NC
cN;RC MHCN
cP HCN;2 D cP Cj .1 CN;VM / (4.123)
jD1
1 cVM;RC MN
Conversion of HCN to NO
In the case of turbulent, reacting flows, the fluctuation values can be particularly
crucial for the chemical conversion process. Here the fluctuation ranges of the
temperature and of the variables involved in the chemical reaction are of particular
importance. Since highly non-linear functional relationships exist between these
variables, we use the principle of the probability density function—referred to
in the relevant literature as Probability Density Functions (PDF). If we disregard
the density and pressure fluctuations, we can set up a PDF linked between the
temperature T and the reactants c1 and c2 . Here a similar problem occurs to that
found in the turbulence
modeling of the Reynolds stresses, since higher-order
0 0
moments c1 c2 ;etc: also arise in this case.
In the case of NO formation, the influence of the fluctuations of the species
(which occur in low concentrations during HCN conversion) is of minor importance
compared to the relevance of the temperature fluctuations and can therefore be
disregarded as per (Gouldin 1974). The method is thus reduced to determining
a probability density function P.T/ for the temperature. Once this is known
(Sect. 4.3.2), we can specify the conversion rate.
A Concept for a Model to Determine the HCN Conversion Rate
The total fuel-NO model has already been illustrated in Fig. 4.19. De Soete (1974)
states that the reaction pathway of HCN via NCO and NH is not velocity-
controlling. The modeling of the NO formation from HCN therefore takes place
in accordance with the global reaction as per Eq. (4.124).
kRea6
j6;HCN j YHCN Cj6;O2 j YO2 ! j6;NO j YNO Cj6;CO j YO Cj6;H2 O j YH2 O (4.124)
The reaction rate that corresponds to the above equation is reproduced in

Eq. (4.125) (De Soete 1974).
ZTmax
RP vf HCN;6 D 10 10
RP vf HCN xbO2 P.T/ expŒ33700 K=TdT (4.125)
Tmin
The reaction is dependent on the local concentration of oxygen, which occurs as a

molar variable xO2 in Eq. (4.125). The molar variable xO2 is obtained by conversion
from the mass concentration YO2 , taking the sum of all solid concentrations into
consideration as per Eq. (4.126).
Mg
xO2 D YO2 .1 YP /1 (4.126)
MO2
Wendt (1980) states that the course of the curve (as illustrated in Fig. 4.21)
applies for the reaction order b. The molar variable xO2 is calculated by conversion
from the mass concentration cO2 , taking the sum of all solid concentrations into
account as per Eq. (4.125).
Another possible reaction path (in addition to oxidation reaction) is the possibil-
ity that already-formed NO can be reduced by released HCN (Eq. (4.127)).
k7
j7;HCN j YHCN C j7;NO j YNO ! j7;N2 j YN2 C j7;CO j YCO C j7;H2 O j YH2 O (4.127)
An equation for determining the reaction rate of this reduction mechanism can be
specified with the values of the reaction velocity (Eq. (4.128)) according to De Soete
(1974).
ZTmax
Mg
RP vf HCN;7 D 3 1012 RP vf HCN YNO P.T/ exp Œ33700 K=T dT
.1 YP /MNO
Tmin
(4.128)
In the NOx model shown in Fig. 4.19, NH3 occurs as an intermediate species
and the reburning reaction occurs, caused by the attack of the CHi radicals. The
1.0
0.8
Reaction order b
0.6
0.4
0.2
0.0
-7 -6 -5 -4 -3 -2 -1 0
In xO2
Fig. 4.21 Correlation between reaction order b and molar 02 concentration [kmol/kmol] (De Soete
1974)
corresponding kinetic model data can be found in detail in Mitchell and McLean
(1982).
The model for determining fuel-NO formation—as used for the 3D simulation of
industrial-scale pulverized coal furnaces—is thus fully described.
The sketched global model of NO formation was published in Epple (1993).
More global NO formation models related to pulverized coal combustion have been
published in Fiveland and Wessel (1991), Lockwood and Romo-Millares (1992),
Coimbra et al. (1994), Williams et al. (1994), Visona and Stanmore (1996), and
Peters and Weber (1997).
Probability Density Functions
In the previous section, the term P appears in some equation terms; this term
represents the probability density function which is covered in this section.
In turbulent flows, the fluctuations in the transported quantities can be described
by the fluctuations of a conservative scalar. This conservative scalar corresponds to
the degree of mixing, which is solved by a source term-free transport equation. The
squared value of the fluctuation of the degree of mixing is described as gMix , which
is determined by the transport equation. This enables fluctuations to be estimated for
other variables, such as the fluctuation range of the temperature. For the temperature,
this zone is defined by Eq. (4.129).
T C T T C T (4.129)
The fluctuation range is estimated using the fluctuation in the degree of mixing
gMix .
p
T D gMix T (4.130)
The upper and lower temperatures can thus be determined.

p p
To D T 1 C gMix I Tu D T 1 gMix (4.131)
After the upper and lower temperature range and its average value have been
determined, we must now establish a relationship between the variables. In the
simplest approach, we assume that the temperature profile only reaches the upper or
lower temperature value periodically. This leads to a square fluctuation, referred to
as a “SQUARE WAVE” (SQW) function. It was suggested by Spalding and applied
in Gosman and Lockwood (1973), Lockwood and Shah (1976), Smith et al. (1980).
The time course of the temperature thus described is illustrated in Fig. 4.22. The
probability density function which corresponds to Fig. 4.22 can be described by
Dirac delta functions ı:
P.T/ D P1 .T/ ı.Tu / C P2 .T/ ı.To / (4.132)
If we now assume that in the temporal average the upper and lower extreme exist
over the same time period, the fractions have an equal weighting (see (4.133)):
P1 .T/ D 0:5 I P2 .T/ D 0:5 (4.133)
Fig. 4.22 Square wave function (SQW)

It is now possible, however, that the temperature To or Tu (determined by means

of Eq. (4.131)) exceeds or falls below a physically realistic value. Here a physically
meaningful upper temperature limit corresponds to the adiabatic flame temperature
Tad , as would occur during combustion without heat dissipation. According to
Doležal (1985), a value like this can be determined (for furnaces) with Eq. (4.134)
from the lower heating value Hu, from the minimum air requirements nAir;min , and
from the average heat capacity of the flue gases calculated.
Hu
Tad D (4.134)
.1 nAir;min / cp
The lower temperature limit represents the inlet temperature. Tmax and Tmin are
thus specified by Eq. (4.135).
P1 .T/ D 0:5 I P2 .T/ D 0:5 (4.135)
If the calculated temperature To now exceeds the limiting value Tmax , the fractions
of the probability density function are weighted with the help of Eq. (4.136).
T Tu
P2 .T/ D I P1 .T/ D 1 P2 .T/ (4.136)
Tmax Tu
If the temperature Tu falls below the realistic minimum value Tmin , the relation-
ships presented in Eq. (4.137) are used.
T Tmin
P2 .T/ D I P1 .T/ D 1 P2 .T/ (4.137)
To Tmin
Using the formulated relationships obtained by means of Eqs. (4.133), (4.136),

and (4.137), the integral can be evaluated as per Eq. (4.138).
ZTo
kRea 0 expŒE=.< T/ P.T/ dT D
Tu
kRea 0 fexpŒE=.< Tu / P1 .T/ C expŒE=.< To / P2 .T/g (4.138)
To Tmax I Tu Tmin
A much more realistic probability density function course (Lockwood and

Naguib 1975; Smoot and Smith 1985b) can be described by means of a Gauss
normal distribution.
Here again, the boundaries of the function are limited by a physically realistic
minimum and maximum (Tmin and Tmax ). Mathematically this corresponds to the
use of delta functions on the boundaries of the distribution. The function combined
in this way is described as a “Clipped Gaussian Distribution” (CGD).
Another form of the probability density function is the “ˇ function,” which
provides an even better match with measured values (Jones 1977). It was originally
propagated by Richardson et al. (1952). This function (Eq. (4.139)) eliminates the
necessary boundaries limitation involving delta functions. The ˇ function can be
specified as:
a1 .1 /b1
P./ D 01 (4.139)
R1
a1 .1 /d
0
The coefficients a and b appearing therein are determined as per Eq. (4.140).
" #
.1 / .1 /
aD 1 I bD a (4.140)
02
If we apply this function to the temperature, the variables which occur therein
must be normalized:
T Tmin 02 T 02
T D I T D (4.141)
Tmax Tmin .Tmax Tmin /2
Various courses of ˇ functions can be specified by using the average temperature

and the temperature fluctuation. These values were simulated (Faeth 1983) for
pulverized coal combustion and plotted in Figs. 4.23 and 4.24. The values in
question are at different positions in the furnace.
Different fluctuation values of the temperature and these values’ average will
create various courses of the curve. We also see that no necessary coincidence exists
between the maximum of the probability density course and the position of the
average temperature, as illustrated in Fig. 4.24.
4.3.3 Modeling SOx Formation and Its Reduction

The Procedure and Its Influencing Factors
The following covers the modeling of sulfur binding in furnaces. The possibility for
this “in-situ” desulfurization is mainly found in fluidized bed furnaces. During the
combustion process, the release of the sulfur occurs by means of devolatilization and
residual char burn-out—the location and rate of the release can be described through
the modeling of the release of volatiles and the modeling of char combustion. For
the simulation of sulfur release (using a multicomponent model for devolatilization),
Fig. 4.23 Simulated course of a ˇ function at a particular position in the furnace

Probability density function
100 300 500 700 900 1100 1300 1500

Temperature [°C]
Fig. 4.24 Course of a ˇ function at another position in the furnace
we select a sulfur carrier (e.g., H2 S), which represents all the substances that are
released containing sulfur.
Calcination and Sulfation
Under atmospheric conditions, sulfur absorption (sulfation reaction):
CaO.s/ C SO2 C 1=2 O2 ! CaSO4 .s/ (4.142)

follows the calcination of the sorbent:
CaCO3 .s/ • CaO.s/ C CO2 .g/ (4.143)
This reaction is dependent on the CO2 partial pressure in the gas phase. Hill
and Winter (1956) and Baker and Attar (1981)—both of whom are cited in Hansen
(1991)—state that the following apply for the equilibrium partial pressure in bar for
a temperature range of 975 < T < 1100 K:
p.CO2 /Eq D 3:32 107 expŒ20245K=T (4.144)
or for a range of 1100 < T < 1275 K:
p.CO2 /Eq D 1:2 107 expŒ19130K=T (4.145)
(here vf. Fig. 4.25). In the case of 1123 K, the equilibrium partial pressure
as per the above formula 0:48 bar. Assuming that this would correspond to
a proportion of 15 Vol-% CO2 —combustion of hard coal with an air excess
nAir D 1:2—calcination would come to a standstill at a total pressure of around
3.2 bar in the furnace. Accordingly, direct absorption of sulfur dioxide takes place
3
Partial pressure [bar]
CaCO3
2
CaO
0
900 1000 1100 1200 1300
Temperature [K]
Fig. 4.25 Equilibrium partial pressure of CO2 in dependence on the temperature (cf. (Hill and
Winter 1956) and (Baker and Attar 1981))
in pressurized fluidized bed furnaces:
CaCO3 .s/ C SO2 C 1=2O2 ! CaSO4; .s/ C CO2 (4.146)
If dolomite (CaCO3 MgCO3 ) is used as a sorbent, both the limestone and the
magnesium carbonate will calcinate under atmospheric conditions:
CaCO3 MgCO3; .s/ ! MgO.s/ C CaO.s/ C 2CO2 (4.147)
The resulting magnesium oxide does not, however, form a stable compound
with SO2 —and this is why it does not contribute to desulfurization of the flue gas.
However, the CO2 release of the magnesium carbonate increases the porosity of
the sorbent—and this may have a favorable effect on the subsequent sulfation. In
this case, since the calcination of the MgCO3 also occurs with increased pressure,
“semi-calcined” dolomite is formed: MgO C CaCO3; .s/ C CO2 . This again increases
the internal porosity, which is often seen as being a prerequisite for SO2 absorption
(cf. (O’Neill et al. 1977), cited in Lisa (1992)). Dennis (1985) nevertheless showed
that direct reaction from CaCO3 to CaSO4 is possible.
The description of the physical/chemical behavior of the sorbent is a complex
task in the context of the simulation of circulating fluidized bed furnaces, because
many factors which influence one another must be taken into account.
The most important effect which inhibits the absorption of SO2 is “pore
blocking”; which occurs because of the higher molar volume of CaSO4 as opposed
to CaCO3 . It follows that the CaO contained in the particle does not fully react
to CaSO4 ; on the contrary, depending on the limestone type, the achievable final
conversions lie at approximately 16 52 %, but in very unfavorable circumstances,
this can sink to around 6 %.
The Dependence of Conversion on Particle Diameter
One important parameter that has a major effect on desulfurization performance is

the diameter of the sorbent particle (cf., e.g., (Hamer 1987) and (Fee et al. 1983)).
Figure 4.26 shows the dependency of the reaction rate and final conversion on the
particle diameter for the Lowellville limestone examined by Fee et alia.
As illustrated in Fig. 4.26, the achievable final conversion decreases with increas-
ing particle diameter, because only the outer portion of the particle can be converted
to CaSO4 due to the closing of the pores. In this case larger particles are more
affected than smaller ones—and this in turn results in a systemic advantage for
circulating fluidized beds (cf. (Basu and Fraser 1991)), because here the sorbent
diameter is only approximately 100 300 m, while in the stationary fluidized bed
reactor, limestone of 500 1500 m must be used to avoid excessive discharge.
This reduces the necessary mass flow of the limestone in order to achieve a required
degree of desulfurization (e.g., 90 %). The necessary Ca/S ratio decreases from
2 3:5 to 1:5 2:5. With this lower admixture of limestone, the ash mass flow
1000 0.4
Reaction rate constant [1/s]
Final conversion [-]

0.3
500 0.2
0.1
0 0
0 0.5 1 1.5 2 0 0.5 1 1.5 2
Sorbent diameter [mm] Sorbent diameter [mm]
Fig. 4.26 Dependence of the reaction rate constant and final conversion on the particle diameter,
according to (Fee et al. 1983)
to be deposited is also reduced, as are the losses due to the enthalpy of the removed
ash mass flow.
The Influence of Temperature and O2 Concentration on Sulfur Binding
Due to the dependence of the equilibrium partial pressure on the temperature,

the calcination reaction and sulfation are both temperature-dependent. Borgwardt
(1970) chose an Arrhenius equation to describe the reaction kinetics. With increas-
ing temperature, however, the effect of “pore blocking” is also more pronounced,
because the CaSO4 formation now mainly relates to the outer portion of the
particle—and at higher temperatures (around 880 890 ı C) decomposition of the
CaSO4 occurs as per the following reactions (cf. (Lyngfelt and Leckner 1989)):
CaSO4 .s/ C CO ! CaO.s/ C SO2 C CO2 (4.148)
or
CaSO4 .s/ C 4CO=4H2 ! CaS.s/ C 4CO2 =4H2 O (4.149)
Sulfation as per Eq. (4.142) takes place under oxidizing conditions, while
decomposition occurs as per the reactions in Eqs. (4.148) and (4.149), but under O2
deficiency. Lyngfelt and Leckner (1989) concluded that in the fluidized bed reactor
SO2 was bound to and (apart from combustion itself) released again from the bed
material, depending on whether oxidizing or reducing conditions prevailed. For the
measurable emission of SO2 over 880 ı C, the reaction as per Eq. (4.148) is of course
responsible. The resulting reduced CaO is much more reactive than that which is still
unused, but already under a CaSO4 layer.
Fig. 4.27 Ca reactions O2

during sulfur binding and
re-emission according to
(Hansen et al. 1993) SO2 SO2
CaO
O2
CaSO 4 CaS
CO CO2
CaO
SO2 SO2
CO2 CO
Hansen et al. (1993) et alia examined the effects of the changing conditions
(oxidizing/reducing) as they occur in CFBC plants by means of solids recirculation.
Figure 4.27 illustrates a qualitative description of gas/solids conversions. It is
interesting that we cannot read off Eq. (4.149) in this diagram, because (as per
Hansen et al. (1993)) it is a net reaction, the two partial reactions of which take
place via CaO as an intermediate product.
Hansen et al. (1993) determined that particularly in the case of a small sorbent
particle diameter, CaS can be formed in the reducing zone of the CFB system and
that this is oxidized in the riser to CaO with accompanying SO2 formation. Since
the oxidation of CaO takes place more rapidly than sulfation, this may result in
an increase in SO2 concentration at the end of the furnace. However, this SO2 can
no longer be reduced because of the low solids concentration there. A study of 14
European types of limestone showed that the change from oxidizing to reducing
conditions and vice versa slightly decreased the final conversion of the limestone. A
fundamental change in ranking, however, did not take place, except for the limestone
types with a high Fe2 O3 content.
The Influence of the Separators
The separation behavior of the coarse ash separator and the cyclone also has a major
influence on the degree of efficiency of desulfurization. It is true that the use of
sorbent with a very small particle diameter would be favorable with respect to the
achievable final conversion, but sorbent slip through the cyclone has the effect of
reducing the residence time of the fraction in the furnace, causing unused limestone
to exit the reactor. Wu et al. (1993) examined the level of sorbent utilization in
coarse and fly ash and in the recirculation pass for two limestone and fuel types in
a CFB pilot plant (0.91 m inner diameter, 18.3 m height). In the case of the first
limestone (Meckley Fine), there was a relatively high level of sorbent utilization in
the coarse ash when bituminous coal (fat coal) was used—this high level was caused
by the long residence time of the coarse material in the bed zone of the combustion
chamber.
This is due to the low ash content of bituminous coal (cf. left-hand side of
Fig. 4.28). In the case of anthracite on the other hand (cf. right-hand side of
Fig. 4.28), the sorbent in the fly ash has the highest level of utilization, while that in
the coarse ash has the lowest level. In general, the final conversions are lower than
in the case of bituminous coal and this is due to the lower sulfur content. The high
ash content of the anthracite causes the sorbent in the coarse ash and in the feedback
path to have less final conversions than the sorbent in the fly ash. This is because the
fine content of the ash causes a greater entry load and thus effects a better degree
of separation in the cyclone. Figure 4.29 shows the relationships with limestone 2
“New Enterprise Medium.”
Fat coal Anthracite

Combustion bed ash
Recirculation pass
60
50
Level of sorbent utilization [%]
Fly ash
Recirculation pass
40
Combustion bed ash
Fly ash
30
20
10
0
Fig. 4.28 Conversion of “Mickley Fine” limestone in combustion bed ash and fly ash and also in
the recirculated solid, according to Wu et al. (1993)
Fat coal Anthracite

60
Recirculation pass
Combustion bed ash

Fly ash
[%] 50
Level of sorbent utilization
40
Fly ash
Recirculation pass
30
Combustion bed ash

20
10
Fig. 4.29 Conversion of “New Enterprise Media” limestone in combustion bed ash and fly ash
and also in the recirculated solid, according to Wu et al. (1993)
The tendency is basically the same, except that the fly ash now evinces a much
higher conversion rate than in the case of the first type. Wu et al. (1993) attribute
this to the fact that the limestone 2 originally had hardly any fine fractions—so the
existing particulate matter must have been caused by abrasion from other fractions.
Its boundary zone has already been further converted, in accordance with the idea
that sulfation proceeds from the outside inwards.
Thus we come to the last important point that greatly influences sorbent behavior.
The Fragmentation and Abrasion Behavior of the Sorbent
To this end, Couturier et al. (1993) carried out a study of eight types of Canadian
limestone. Fragmentation was found to occur after the introduction of the sorbent
into the test reactor—especially during the initial phase which in this case was
within the first five minutes. With test gas containing SO2 , fragmentation behavior
was less pronounced than when test gas without SO2 was added.
Couturier et alia attributed this to the fact that the formation of CaSO4 in calcined
particles results in resolidification. The main parameters that affect fragmentation
behavior are therefore:
• thermal shock,
• the process of calcination and sulfation,
• the flow rate (fluidizing and secondary air), and
• collisions of particles with one another and with the furnace walls.
The degree of contamination of the particles increases their resistance against
fragmentation processes.
Lyngfelt and Leckner (1992) distinguished between two extreme cases of
mechanical sorbent behavior:
In case 1, the fragmentation processes largely take place immediately after
introduction into the furnace, so that the main part of the sorbent in the inventory
material is not subject to any further size reduction. The fraction-based residence
time
nCa
rt D (4.150)
nP Rest C nP consu
thus actually corresponds to the “average age” of the sorbent particles that are
just leaving the system again.
Case 2 is based on an age-independent decrease in diameter of the limestone
particles, so the above equation no longer expresses the correct age of the particles
in the furnace. In contrast, the fraction-related residence time
nCa;.i/
intr;i D (4.151)
nP Lime; .i/ C nP fuel; .i/ C nP sup; .i/
or
nCa;.i/
intr;i D (4.152)
nP Rest; .i/ C nP consu; .i/ C nP ab; .i/
only gives us the “correct” age for those particles that have already attained their
final size. In the above relationships, nCa;.i/ is the molar mass of Ca of the fraction
size i in the fluidized bed, nP ab; .i/ is the molar mass removed through the reduction
of the particle size i into smaller particles, nP sup; .i/ is the added molar mass caused
by the reduction in particle size of the larger particles, nP consu; .i/ is the molar mass
removed with the spent bed material, nP Rest; .i/ is the remaining (residual) molar mass
of the fraction i, nP fuel; .i/ is the molar mass added to the fraction size i with the fuel,
and nP Lime; .i/ is the molar mass of the fraction size i introduced with the limestone.
Lyngfelt and Leckner (1992) concluded that the fraction-related residence time
is, on the one hand, a measure of the probability with which a particle of a certain
size remains in the system, but that, on the other hand, the actual age of the fraction
in question is not represented correctly. In case 2, the fraction-related residence time
for modeling the time-dependent sulfation rate is less suitable than in case 1.
To describe the abrasive processes on limestone, Lee et al. (1993a) proposed an
abrasion model of the 1st order with respect to the existing abradable material:
dmSorb
D kab; Sorb .mSorb mSorb; min / (4.153)
d
The abrasion constant kab; Sorb in Eq. (4.153) is described by means of an

Arrhenius equation:

EAct; Sorb
kab; Sorb D ko; ab; Sorb exp (4.154)
Sorb
Here mSorb; min is the minimum mass of sorbent in the bed zone below which
noticeable abrasion no longer occurs. EAct; Sorb is a pseudo-activation energy and—
like the frequency factor ko; ab; Sorb —it specifically pertains to the material under-
lying the abrasion process. Sorb is the proportion of energy transferred from the
fluidizing gas to the particles in the furnace:
Energy from the fluidizing gas

Sorb D (4.155)
Mass of the particles in the bed zone
According to Lee et al. (1993b), the dominant abrasion process is that which
arises through collisions of the mother particles with one another. The experiments
showed that with increasing temperature the resistance of the material against
abrasion processes also increased, apart from the cracking of the limestone matrix
caused by the strongly growing pressure (due to the evaporation of trapped water).
The overview provided illustrates the complexity of the relationships pertaining
to desulfurization in fluidized bed systems. Due to the very different behaviors of
different types of limestone and the many influencing factors, it is therefore not
possible—even after intensive efforts—to assess the individual limestone by its
physical/chemical properties in order to ascertain its sulfation behavior (see Adánez
et al. (1994)). To model desulfurization behavior, we must therefore determine
model-dependent, reaction-kinetic parameters for the used limestone. The creation
of a comprehensive sorbent database which uses the existing data in the relevant
literature would be desirable, simply because of the amount of remarkably intensive
experimental effort required to determine the sulfation behavior of the various types
of limestone.
Models for Describing SO2 Absorption
The following describes some single particle reaction models taken from the
relevant literature—the models are representative of the numerous approaches that
have been developed for describing the sulfation process. The structure shown in
Fig. 4.30 illustrates an approximate classification of the listed models.
Sulfation models
I.) Pore models II.) Grain models III.) Semi-empiric models
Dennis & Hayhurst Dam-Johansen et al. Couturier et al.

Ramachandran et al. .... Fee et al.
Daniell et al. ....
....
Fig. 4.30 Models for describing the sulfation behavior of sorbents
lay lay,1 lay,2

l Por
BP
2x
Fig. 4.31 Modeling the single pore according to Dennis and Hayhurst (1986)
Pore Models
Model According to Dennis and Hayhurst (1986)

This single-pore model is based on a model pore of the illustrated form (vf.
Fig. 4.31). SO2 is absorbed, the pore walls are regarded as parallel plates with a
spacing of 2x.
Here it is assumed that calcination proceeds infinitely fast, i.e., the porous
structure is fully formed at the point in time D 0 and quicklime (CaO) thus exists.
The particles consist of a number of parallel pores of length lPor ; the width of BP is
very large in comparison to the pore size 2x—this is why reaction only takes place at
the two parallel surfaces. Through the occurrence of the sulfation reaction, the pore
becomes increasingly wedge-shaped due to the formation of the CaSO4 product
layer; here the layer thicknesses •lay;1 and •lay;2 describe the particle’s reduction
in porosity. Figure 4.31 shows the special point in time at which sulfation is just
starting at the inner end of the pore. A solid layer lay is assigned to each pore—in
the pores the SO2 concentration is only dependent on the length lPor and there are
no concentration gradients in the x direction.
The rate of reaction is influenced by pore diffusion, diffusion through the CaSO4
product layer, and by the surface reaction at the CaSO4 /CaO phase boundary layer.
The entire gaseous sulfur exists in the form of SO2 —CaSO4 is only created after the
reaction:
CaO.s/ C SO2 C 1=2 O2 ! CaSO4 .s/
The concentration of SO2 at the pore entrance corresponds to that in the main
gas flow. All processes are regarded as being quasi-stationary. It is worth noting that
this is an analytical model with the two equations
1 "P;0 0 0:25
Ksulf D 3 P1 5 P02 0:25 (4.156)
24 cSO2 ;Por VCaO
for describing the time-dependent specific reaction rate and the conversion rate
p
./ D P1 P2 0:75 (4.157)
For this calculation, we require the particle diameter dP , the diffusion coefficient
of SO2 in the CaSO4 product layer, the initial porosity "P;0 , and the SO2 concentra-
tion cSO2 ;Por at the pore entrance.
Model According to Daniell and Kono (1987)

This is a single-pore model, but it is conceptually very different compared to the two
previously mentioned pore models. Here the cylindrical pore with the radius rPor is
subdivided into n sections of the length lPor (vf. Fig. 4.32).
The particle itself is spherical, the pore shown is representative of all pores
which are present in the particle. The reaction rate depends on the SO2 diffusion
into the pores and on the reaction rate at the pore wall. In contrast to other pore
models, however, the diffusion of SO2 in the CaSO4 is not taken into account. The
calculation of the SO2 absorption is carried out for the time steps by determining
the initial concentration for each pore section. The reaction rate RP SO2 . lPor / is then
determined per section—and the overall conversion in the particle is ultimately
calculated after the time step . The pore radius is recalculated (due to the increase
in volume caused by the CaSO4 ) and the process is repeated for the next time step.
Fig. 4.32 Modeling the

single pore according to 2rPor
∆ l Por
Daniell and Kono (1987)
dP
n sections
Fig. 4.33 Modeling the

single pore according to lay,2 lay,1
Ramachandran and Smith
(1977)
l Por
rPor lay
When the pore radius rPor at the pore entrance attains zero, the sulfation reaction
comes to a standstill.
Model According to Ramachandran and Smith (1977)

This model is based on parallel, cylindrical pores with a length of lPor (vf. Fig. 4.33).
Each pore has a concentric solid layer with a thickness of lay rPor . The pore
radius decreases as the reaction progresses; the CaSO4 product layer is formed with
the thickness of •lay;2 within the original solid and with •lay;1 thickness in the pore
space.
Other most important requirements for the model are
• only axial concentration gradients must be present in the pore,
• in the solid layer, no further axial diffusion of SO2 takes place,
• the chemical reaction is irreversible and of the 1st order with respect to SO2 ,
• isothermal conditions prevail,
• external mass transfer resistances are disregarded,
• the solid layer of the pore is non-porous and the reaction takes place only on a
fully formed phase boundary surface.
According to Ramachandran and Smith (1977), we obtain the following local
reaction rate for a differential, cylindrical pore volume element:
2 x cSO2 ;Por
RP SO2 D (4.158)
rPor;0 C •lay;2
ln
1 rPor;0 •lay;1
C
kSulf ; RS .rPor;0 C •lay;2 / Deff
The most important parameters in this model are the pore radius rPor , the pore
length lPor , the thickness of each pore’s solid layer lay , the effective diffusion
coefficient Deff , and the reaction rate constant kSulf ; RS .
Grain/Micrograin Models
Model According to Dam-Johansen et al. (1991)

An extension of the existing grain models based on the assumption that the grains
themselves (radius rGra ) consist of micrograins (radius rmGra ) was carried out by
Dam-Johansen et al. (1991), vf. Fig. 4.34.
This makes it possible to distinguish between macroporosity and microporosity
in the particle. The following phenomena are taken into account:
rGra
rmGra
rP
Fig. 4.34 Macroporosity and microporosity according to Dam-Johansen et al. (1991)

• external mass transfer,

• molecular diffusion and Knudsen diffusion through the micropores,
• reaction to the micrograins as per the shrinking core model—here diffusion
through the product layer is taken into account, as is the growth of the
micrograins and the disappearance of the microporosity, and
• the reaction to the non-porous, partially reacted grains as per a shrinking core
model—here the growth of the grains is described.
The local rate of reaction is expressed by the following equations, before and
after the sealing of the micropores:
drmGra;uncon DSO2 rmGra;curr cSO2 ;Por

D (4.159)
d %mol;CaO rmGra;uncon .rmGra;curr rmGra;uncon /
and
drGra;part DSO2 S rGra;curr cSO2 ;Por
D (4.160)
d %mol;CaO .1 "mGra;0 /.1 /rGra;part .rGra;curr rGra;part /
The most important parameters for the calculation are the diffusion coefficient
of SO2 in the CaSO4 layer DSO2 , the SO2 concentration in the pore cSO2 ;Por , the
radius of the sorbent particle rP , of the grain rGra and of the micrograin rmGra , the
boundary conversion max , (from which the micropores are blocked), and the initial
micrograin porosity "mGra;0 .
Semi-Empirical Models
Model 1 According to Couturier (1986)

To describe the volumetric reaction rate RP vol as a function of time, we select an
exponential equation:
1
RP vol D kvol exp.asulf / 1 (4.161)
The reaction rate constant kvol and the model parameter asulf must be determined
from sulfation experiments. We obtain the following for the dependence of the
reaction on time:
d Vmol;CaO 1
D kvol exp.asulf / 1 feff (4.162)
d 1 "P;0;CaO
In addition to the two model parameters kvol and asulf , model 1 as per Couturier
(1986) also requires values for the effective diffusion coefficient of SO2 in the pores
Deff ;SO2 —however, this is not taken into account in the simplified model 2 (not
covered in detail here).
Calcination/Sulfation Model for the Dry Additive Process
Vonderbank et al. (1993) developed a model (explained below) for describing the
calcination and sulfation of the limestone particles used in the dry additive process
(TAV). The model addresses the mutual influence of calcination and sulfation
on limestone and calcium hydroxide. When modeling desulfurization processes,
the assumption is often made that sulfation is carried out independently from
calcination. This assumption is based on the fact that calcination itself takes place
very quickly at normal furnace temperatures. If lower furnace temperatures or a
high SO2 flue gas content exist, a sulfate layer may form—this increases diffusion
resistance, which counteracts the calcination process. It is for this very reason that
a complete or very rapid sulfation process should not be made a prior requirement
for the simulation of the dry additive process. One special feature of this model
is that a surface model that addresses the greater porosity of calcium hydroxide
(matching actual conditions) was developed for the product layer. The combination
of the rapid calcination of Ca(OH)2 and the large inner surface of the product layer
is the reason behind the better desulfurization of flue gas in furnaces, compared to
calcium carbonate.
Model for the Calcination of Limestone
For the description of this process, a shrinking core model (SCM) is used. It is
based on the assumption that the CaCO3 particle is substantially non-porous. In
consequence, the model assumption is that the CaCO3 is converted to CO2 from
the outside to the inside when CaO is released. If calcination takes place in an
atmosphere containing SO2 , a slightly porous product layer of CaO is formed on the
CaCO4 surface. On the one hand, this product layer hinders the further progress of
the calcination process, because the diffusion resistance in CaCO4 slows the release
of the CO2 —and, on the other hand, the further formation of CaCO4 at the CaO
surface is also slowed by the same diffusion resistance to SO2 in the CaCO4 .
Figure 4.35 illustrates the geometric assumptions for the calcination/sulfation
process. The rate of calcination greatly depends on the temperature and on the CO2
concentration at the reaction front. The following operations are important during
the calcination process itself:
• transfer of heat from the surrounding gas to the particle and heat conduction to
the reaction front,
• endothermic calcination reaction, and
Fig. 4.35 Assumptions to the

desulfurization model CaSO 4
according to Vonderbank
et al. (1993) CaO
rP
CaCO3
rS1
rS2
• diffusive transport of CO2 from the reaction front to the particle surface and
transition into the surrounding gas.
drS1 MCaCO3
D (4.163)
d CaCO3
cCO2 ;S1 cCO2 ;g
2 2
1 .rS1 rS2 / rS1 4 lay;CaSO4 rS1 1 rS1
kRea;ca T;ca P;ca
C Deff rS2
C diff DSO2 AO
C ˇpor;g;ca rP2
where the molar mass MCaCO3 in kg/mol, the effective diffusion coefficient of
CO2 in the CaO layer is Deff , the CO2 concentration at the calcination layer is
cCO2 ;S1 , and the CO2 concentration in the gas phase is cCO2 ;g . Furthermore, as shown
in Fig. 4.35, rS1 in Eq. (4.163) expresses the radius of the unreacted CaCO3 core and
rS2 expresses the distance of the reaction front from the particle center point. This
radius is dependent on the degree of calcination ˛ca , which is given by the following
relationship:
˛ca D 1 .rS1 =rP /3 (4.164)
Model to Describe the Product Layer Surface
As stated earlier, the emergence of the CaSO4 product layer is extremely important
for the progress of the overall process and it must therefore be taken into account
in the model. During the calcination process, porosity (and consequently the inner
surface) is increased due to the higher molar volume of CaCO3 compared to CaO.
During the course of sulfation, however, the level of porosity decreases due to the
higher molar volume of CaSO4 compared to CaCO3 and CaO. In this model, the
product layer surface is modeled as a function of the degrees of calcination and
sulfation, but without addressing the details of the particle structure as described
in the previous models. The surface of the product layer consists of a portion for
the surface of a spherical shell as per the SCM (term 1) and a portion for the inner
surface AO;in;ca;spec as per the uniform conversion model (UCM) (term 2).
AO D 4 rP rS2 C ˛ca %CaO VP AO;in;ca;spec .1 ˛ca =0:59/ (4.165)

„ ƒ‚ … „ ƒ‚ …
1 2
The above relationship is valid as long as ˛ca 0:59; for values where ˛ca
0:59, the following applies for the surface of the CaSO4 layer AO :
AO D 4 rP rS2 (4.166)
Model for Limestone Sulfation
In this combined model, the rate of sulfation is determined by addressing the

following resistances:
• mass transfer of the SO2 in the surrounding gas to the particle (term 1),
• diffusion through the product layer (term 2) and
• chemical reaction (term 3).
Diffusion through pure CaO is not addressed because the sulfation front struc-
tures itself in such a way that no diffusion takes place through the pure CaO. In
accordance with the above assumptions, we obtain the following relationship for
describing the progress of the sulfation front:
drS2 MCaO 1
D 2
(4.167)
d CaO 4 rS2
cCO2 ;S2 ra;sulf H2 O

1 1 1 lay;CaSO4 1 1
C C
ˇpor;g;sulf 4 rP2 diff DSO2 AO T;sulf kRea;sulf AO
„ ƒ‚ … „ ƒ‚ … „ ƒ‚ …
1 2 3
where diff is the correction factor for diffusion, T;sulf is the correction factor
for the temperature, and ra;sulf is the correction factor for the radius of the
sulfation. The correction factor H2 O addresses the catalytic effect of water vapor
concentration on the reaction rate.
Modeling Calcium Hydroxide Calcination and Sulfation
The Ca(OH)2 model basically uses the same methodology as previously described.
During the calcination or sulfation of hydrated lime, the intermediates CaSO3 and
CaCO3 are created in the temperature range between 500 and 800 ı C.
For the hydrated lime sulfation model, the details of the CaCO3 sulfation process
are used—only the Ca(OH)2 surface model is replaced.
The relatively simple combined model has the same high degree of accuracy in
model computation as more complex models that also address the phenomena of
energy transport and pore structure.
4.3.4 Fluidized Bed Models

Basics of Fluidized Bed Combustion
The first experiments with fluidized solid beds were carried out in 1920 by Franz
Winkler in Germany, when he fed gaseous combustion products through a bed
of char particles. The first bubbling fluidized bed reactors for coal gasification
(Winkler gasifier) was constructed by Winkler. The circulating fluidized bed (CFB)
was studied in 1938 by W. Lewis and E. Gilliland at the MIT. The first typical
applications of the CFB were in process operations, such as the FCC process
Fluidized Catalytic Cracking, which was used for the production of high-octane
aviation gasoline during World War II. The first efforts to use the fluidized bed
as a combustion chamber are credited to D. Elliott, who advocated the use of this
combustion system in the early 1960s in England. The main focus of the time was
on reducing the size and cost of boiler installations, whereby they believed that good
heat transfer came from the heating surfaces immersed in the fluidized bed. In the
USA, the development of fluidized bed combustion was spurred on with the aim of
using coal with a high sulfur content, but without the need for any additional flue
gas desulfurization plants. These previously mentioned furnaces were all stationary
or bubbling fluidized beds. The development of the circulating fluidized bed for
furnace installation was pursued by several groups, each working independently.
The LURGI company, for example, used the CFB for calcination in aluminum
production—and 1982 the first CFB steam generator with an output of 84 MWth
was erected, based on LURGI’s application. In the above introductory section, a
distinction was made between bubbling and circulating fluidized beds. In the case
of bubbling fluidized beds, we select the gas velocity in such a way that the solid
is fluidized, but not carried out from the bed zone to any significant extent. The
bed surface and the freeboard zone above it remain distinguishable from one other.
In the case of circulating fluidized beds, however, the gas velocity is considerably
higher than the settling velocity of the average-diameter particles which make up the
inventory material. In this way, the solid material is distributed over the height of the
combustion chamber and most of it leaves the chamber together with the flue gas.
The gas/solid suspension enters a solids separator (usually a cyclone), where the
particles are separated and recycled to the combustion chamber via a return pipe.
Figure 4.36 illustrates that the fluidized bed can be operated in pressurized
form or at atmospheric pressure conditions—the pressurized combustion results
in a strong increase in performance, enabling the thermodynamically favorable
Atmospheric Pressurized
Permitted sectional load [MW/m ]

2
60
10 20 30 40 50 60
15
1.5 7
stationary Circulating stationary Circulating
Fig. 4.36 Comparison of different fluidized bed firing systems
combined cycle of gas and steam turbine; however, for technical/economic reasons,
this option is not being pursued.
Modeling the Distribution of Solids and the Effects on Heat Transfer
The special properties of fluidized bed furnaces such as good heat and mass transfer
conditions and a high degree of flexibility in the usage of different fuels are of course
contingent upon the solids present in the combustion chamber. The possibilities
for describing the distribution of solids in fluidized bed systems will therefore be
discussed now in more detail. We can divide the riser of a fluidized bed reactor
into a dense phase zone (a zone in which there is a higher concentration of solids
near the air distributor plate) and an adjoining section with a lower concentration of
solids. This simplest of subdivisions is valid for broad ranges of fluidizing velocity,
apart from the extreme values of the dense bed (below the minimum fluidizing
velocity) and pneumatic transport with porosities $P 1 (at high gas velocities).
An appropriate representation of these assumptions can be found in Fig. 4.37.
The Dense Zone
In this zone, we can distinguish between two phases; one is the emulsion phase
(in which the uniform mixing of gas and solids takes place), while the other is the
solids-free bubble phase. The point in time when bubbles are formed depends on
the type of solid to be fluidized and on the fluidization medium. The behavior of
the bubble phase (max. bubble size, bubble velocity) can generally be described
in accordance with the assignment of the gas/solids mixture as per the Geldart
classification (Geldart 1986). Models have been developed which describe the
Height
mL Constant
concentration of solids
Freeboard-height TDH from H>TDH
Agglomerates
and
single particles Transition zone
TDH
with coarse and fine fractions
Splash zone
Dense
Bubbles
zone
Air distributor Concentration of solids

mL
Fig. 4.37 Solid distribution in fluidized beds
formation of the volume fraction of the bubble phase in relation to the volume
fraction of the emulsion phase. One of the first of these conceptual models was
that of (Davidson and Harrison 1963):
P Bu
Q
D w wmf (4.168)
A
This simple approach assumes that in the emulsion phase, the condition at the
fluidizing point (with a fluidizing porosity of $P;mf ) is always present. The excess
mass flow of the gas must be transported through the fluidized bed by means of the
bubble phase. Measurements have shown that the visible gas mass flow transported
in the bubble phase is lower than the mass flow calculated by means of Eq. (4.168),
because the layered bubble flow through gas is not addressed in the above model
concept.
Lean-Phase
After the dense zone, there follows a zone in which the concentration of solids
greatly decreases as the flow moves upwards. In addition to individual particles
which are discharged by the gas mass flow, we also find upward-moving particle
agglomerates created by the bursting of the bubbles and the bed surface (vf.
Fig. 4.38), clusters (particle agglomerates), and strands of solids that fall back into
the dense zone. Experimental observations have shown that these falling clusters
form particularly close to the wall and then extend, resulting in the development
of a boundary zone of falling particles. Figure 4.37 also shows that there is a
further characteristic height, which is important for the description of the vertical
Discharge
from the wake

of two agglomerated
bubbles (individual
from the particles and clusters)
wake of the bubble
(individual particles
of particles from and clusters)
the bubble's upper surface
(mostly single particles)
Fig. 4.38 Solid distribution in fluidized beds
distribution of solids. This is the transport disengaging height (TDH), from which
point the concentration of solids in the riser remains largely constant. Above the
TDH we find only those particles in the gas/solids mixture which can actually be
continuously transported by the gas flow—coarse fractions are also present in the
solids mass flow below the TDH and these, being subject to internal recirculation,
fall back into the dense zone before reaching the TDH.
Model Categories
Figure 4.39 shows a presentation by Tanner (1994) compiling the possibilities for
modeling the distribution of solids in fluidized bed systems. Tanner differentiates
between deterministic and stochastic models and between global and local models.
Deterministic models are those in which the temporal course of the variable(s)
to be determined is described by an equation or by a system of equations. In
stochastic processes, in which the temporal course of the state variables is random
and therefore cannot be described by mathematical equations, only temporal average
values can be calculated with deterministic models. Global deterministic models
are used to calculate the height-dependent distribution of solids—cross-sectional-
averaged concentrations are thereby determined. Supplementing Tanner’s 1994
presentation, a subdivision into 1- and 1.5-dimensional models was carried out
for the global models—and the latter considerably increase the possibilities for
the realistic modeling of fluid-bed systems. A 1.5-dimensional model consists of
an approach where the system’s sectional area is divided into a core zone and
a boundary zone, each with different concentrations of solids. Global stochastic
models are based on correlation equations, with the help of which we can determine
the statistical variables, average value, and variance of the axial distribution of
solids. The correlation equations are based on experimental studies of the pressure
Fluid dynamic models

for gas/solid
fluidized beds
Global models
(cross-section-averaged) Local models
1-dimensional 1.5-dimensional 1-dimensional Multi-dimensional
Determin. Stochastic Determin. Stochastic Determin. Stochastic Determin. Stochastic

models models models models models models models models
Time- Statistical Time- Statistical Time- Statistical Time- Statistical

averaging data averaging data averaging data averaging data
of the of the of the of the of the of the of the of the
-axial distribution -axial distribution -vertical components -local solids and

of solids in of solids in of the local solids gas distribution
the riser the riser and gas velocities vector
-external circ. -radial concentration -local concentration -local concentration

solids mass flow of solids in core of solids of solids
and ring
-external circ.
solids mass flow
Fig. 4.39 Classification of models for describing the distribution of solids in fluidized beds
according to Tanner (Tanner 1994)
fluctuations in the riser. Local models are used where detailed analyses are required,
e.g., for mass transfer between the reacting particle and the surrounding gas, or when
the heat transfer conditions on sections of heat exchanger surfaces are to be studied.
Numerical Models
Numerical approaches for determining the distribution of gas/solids in fluidized

beds can be subdivided into Lagrange and Euler models.
In the case of the Lagrange approach (in the particle-related reference system),
the equation of motion must be solved for each particle in the flow field. Forces and
flows acting on the particle—caused by gradients in the ambient conditions—are
balanced. A relevant number of particle trajectories must be calculated in order to
link the individual particles to the time-averaged behavior of the overall system. As a
result, the Lagrange approach can only be used on systems with low concentrations
of solids, otherwise the level of computational effort involved is still much too high
at the time of writing.
In the case of the Euler approach—or continuum method—the gas and solid
phases are regarded as being continua, existing one within the other. Each of the two
phases is represented by an equation of motion (two-fluid formulations). The great
advantage of the Euler method with respect to the simulation of the distribution
of solids in fluidized beds is that it can be used to solve practical problems.
Nonetheless, the Eulerian approach contains numerous parameters and these must
be determined with appropriate diligence.
Discrete Element Method
In the 1970s Cundall (1971) and Cundall (1979) have developed the discrete element
method (DEM). The development of this model originally targeted problems in the
field of rock mechanics and granular media. About 20 years later, e.g., Tsuji et al.
(1993) used this approach to simulate various particle motions in fluidized beds.
According to Cundall and Hart (1992), the term discrete element method should
be applied to algorithms which, on the one hand, allow the finite displacements
and rotations of discrete bodies—including their complete separation from one
other—and, on the other hand, new contacts between the elements must also be
recognized. Model development using the DEM is based on the approximation
of the bulk material by means of suitable, geometrically describable bodies. In
many cases, even the simple spherical shape provides more realistic results than
continuum-mechanical approaches. The illustration of the mutual interaction at the
contact points, for example, takes place through elastic force-deformation laws—
and friction and damping effects can also be taken into account. The consideration
of other force effects is also possible—such as those based on Van der Waal’s forces
or cohesive effects. When the DEM is used, one resultant is determined from all
the forces acting on the particle. Using the resulting force, Newton’s equation of
motion is formulated for the particle (for the actual time step). By means of the
numerical integration of the equation of motion, the new position and the velocity
of the particle can then be determined if the time step selected is appropriately
short. After each time step, the boundary conditions must be checked, i.e., possible
new collisions of particles must be detected or existing contacts between particles
must be dissolved where required. By repeatedly executing this procedure, the time-
dependent distribution and motion of a particle system can be simulated. A detailed
description of the DEM can be found in Sect. 3.6. Please refer to Sect. 4.6 for
executed examples of the DEM method.
Model by Kunii and Levenspiel (1990)
The numerical models described above are not suitable for use in overall simulation
programs, simply because they are too complex and therefore require too much
computation time. Semi-empirical models such as those by Kunii and Levenspiel
(1990) are, however, suitable for use in the overall simulation program and examples
of this model will now be explained in more detail below. If we wish to assign
the classification selected by Tanner (1994) (vf. Fig. 4.39) to the model of Kunii
and Levenspiel, we will have a global, deterministic model based on a cross-
sectional-averaged porosity. This cross-sectional-averaged porosity can be used as
a basis for a core/ring model, (see Glatzer (1994)) by means of which (based on
the cross-sectional surface) we can differentiate between a core zone in which
the solids move upwards and a boundary zone in which a downward movement
(internal recirculation movement) of the solids takes place. The basic assumption
of the model of Kunii and Levenspiel is based on the principle that we can divide
the riser into a dense bottom zone (with a constant concentration of solids) and
an adjoining zone above (with a decreasing concentration of solids—the model
actually applies to the higher zone). This is a semi-empirical model—meaning
that, on the one hand, the exponential decrease of the solids concentration and the
exponential approach derived from this decrease (both of which have been studied
in experimental installations and reactors) originate from the knowledge gained
from the experiments, but, on the other hand, the function itself is based on model
assumptions pertaining to the motion of the solids and transport mechanisms.
Figure 4.40 shows the global conceptual model for the model of Kunii and
Levenspiel. The following assumptions define the approach:
• Three phases exist in the free space of a fluidized bed:
Phase 1 consists of the gas flow and the finely distributed particles therein
(emulsion phase); solids of this phase are carried out of the bed zone and
transported away at a velocity of w1 .
Phase 2 consists of particle agglomerates, the entry of which into the freeboard
(free space) is caused by processes in the dense zone, e.g., bubble eruption at the
bed surface (vf. Fig. 4.38). These agglomerates move upwards through this zone
at a speed of w2 .
Phase 3 is formed when the particle agglomerates’ (from phase 2 and 3)
direction of movement changes—they then fall back at a velocity of w3 or form
a downward-flowing film on the walls of the reactor.
Fig. 4.40 Density zone and

freeboard model according to
Kunii and Levenspiel (1990) zf
Splash
zone
• Particles from phases 2 and 3 can enter phase 1; the intensity of the exchange
is then proportional to the concentration (volume fraction) of the particle
agglomerates.
• The upward-moving agglomerates can change their direction of movement
(transition to phase 3); the frequency of such events is determined by the volume
fraction of phase 2 in the relevant height section.
Figure 4.41 shows the above-described relationships between the three phases—
the two exchange coefficients K1;FB and K2;FB specify the intensity of the exchange
of solids between the three phases.
Based on these fundamentals, we can derive the following relationship for the
course of the concentration of solids above the freeboard height:
P P
D e.aKL .HHd // (4.169)
d P
It is important to note that these relationships only apply to reactors, the height
of which is greater than the transport disengaging height (TDH). We define TDH
as being the height at which the concentration of solids no longer changes in a
circulating fluidized bed reactor, i.e., no further internal deposition or recirculation
processes occur—the mass flow density of the solids carried above this height
is usually referred to as Gs . One crucial fact that we must note if using this
model for circulating fluidized bed systems or for experimental evaluation—neither
actually built CFB reactors nor most CFB pilot plants have riser heights that are
greater than the TDH. That is why this model contains the assumption that the
concentration of solids in systems with freeboard heights < TDH shifts towards
w1 w2
Phase 3: Phase 1: Phase 2:

Agglomerates
Falling particles Proportion of
which are transported
(wall film + dischargeable dHfr
from the bed zone
agglomerates) fractions for which
into the freeboard
applies: wsink< w0
at a speed of w2
w3 H fr
γGk K1,FB γGk K1,FB
K 2,FB
Fig. 4.41 Dense zone and freeboard model according to Kunii and Levenspiel (1990)
Hfr
Hfr> TDH
TDH Concentration course

for Hfr> TDH
Hfr< TDH
H fr< TDH
ρ -ρ
Any H fr React
Splash
zone 0
Bed
mFlux,TDH ρ ρReact ρ0 ρReact,0 Average solids

concentration
Fig. 4.42 Model for the solids distribution where reactor heights are less and greater than the TDH
according to Kunii and Levenspiel (1990)
lower values, because the net discharge from the riser increases with decreasing
internal recirculation (vf. Fig. 4.42).
As per these conditions, the concentration profile (see Fig. 4.42) shifts by a
specific amount to the left in a reactor where Hfr < TDH; here the following applies
for the distance between the two curves:
P Flux;d .aKL Hfr /
m
%React % D e (4.170)
w3
Requirements for Models for the Distribution of Solids in Fluidized Bed

Simulation Programs
If we wish to develop a distribution of solids program for a comprehensive

simulation program for fluidized bed furnaces, we must address the following
points:
• The concentration of solids along the height of the riser; in the case of stationary
fluidized beds, subdivision into fluidized bed and freeboard (largely solids-free)
will suffice. However, the distribution of solids in the fluidized bed in terms
of the proportion of the bubble phase to the suspension phase is much more
interesting. For the modeling of chemical reactions (burn-out, desulfurization,
nitric oxide release/binding), we must know the mass relationships and mass
transfer relationships between the suspension phase and the bubble phase.
• In circulating fluidized beds (CFB), the ratio of core zone to boundary zone at
the cross-sectional area is also relevant, due to its influence on temperature profile
and heat transfer.
• The determination of the externally circulating mass flow of solids in CFB plants
is important for the formulation of the energy balance and for modeling the solid
material budget.
• The internally recirculated mass flows of solids are important for the formulation
of the energy balance—they affect the temperature profile along the riser height
and consequently have an impact on the overall behavior of the system.
To meet the above model requirements for the distribution of solids, a core/ring or
two-zone model is often selected. This divides the reactor cross-sectional area into
a core zone in which the particles (carried out by the fluidizing gas mass flow) flow
upwards and a boundary zone in which the particles fall downwards.
Figure 4.43 shows the described division—due to the decreasing concentration
of solids which occurs as the height increases, a mass flow of solids exists that flows
from the core in the direction of the ring. This flow can be determined using the
approach of Kunii and Levenspiel. The following applies:
dmP up
Dm
P net (4.171)
dH
In addition to this mass flow (which can be calculated from the model), there
is a turbulent exchange of particles between the core and the ring; in Fig. 4.43 the
associated mass flows are described as m P net;turb , because these solid flows (which
are identical amount-wise) flowing from the core to the ring and vice versa do not
mdown (H+dH)
mup(H+dH)
Ring
.
Core
.
H+dH
H
mnet,turb dH mnet dH
Fig. 4.43 Core/Ring model

influence the mass balance, although the turbulent exchange of particles between
the two zones probably has an effect on the energy balance.
The following relationship for the area ratio between core and ring is the result
of a mass balance for a volume element of height 1:
2
ACore dCore "P "P;Ring
A D D D (4.172)
ARing dRing "P;Core "P;Ring
The gas is assumed to flow only in the core. We obtain the intergranular gas
velocity from:
w0
wGK D (4.173)
"P A
In the ring zone, the particle agglomerates fall at a constant velocity wsink; Ring —
this velocity is dependent on the properties of the particle agglomerates. Based on
measurements performed, the 1.5x value of the single-particle free-falling velocity
of a particle (with Sauter diameter) at the relevant height is assumed for wsink; Ring .
To determine the mass flow density of the solids m P Flux;TDH carried out above the
TDH, we must use one of the numerous empirical relationships from the relevant
literature—however, the results of these various approaches differ greatly. One
example of this is the relationship of Geldart (1986), through which the mass flow
density of the solids carried out above the TDH can be determined as follows:

wsink
P Flux;TDH D 23:7g w0 exp 5:4
m (4.174)
w0
Modeling the Combustion Process
In essence, the modeling of the combustion process is similarly structured to the

modeling of the pulverized coal firing process (see Sect. 4.3.1), with the exception
of some fluidized bed-specific equations, such as heat transfer at the carbon particle.
Warming Up
After being introduced into the furnace, the coal particles are subjected to a rapid
heating process. Within one temperature range—and assuming a constant spec. heat
capacity of the solid cp Fuel and a constant density Fuel —we can describe the warm-
up procedure by means of the following equation:
3
dFuel dTFuel 2
cp Fuel Fuel D dFuel ˛P;g .TFB TFuel / (4.175)
6 d
Various relationships are available for determining the heat transfer coefficient
from gas to solid. According to Basu and Fraser (1991), we may assume the
following relationship for particles in the 5 < dP < 12 mm size range:
˛P;g dFuel
NuP;g D (4.176)
bl
0:1 4 4
dFuel .TFB TFuel /
D 0:33 Re0:62 C bl "P;Fuel (4.177)
dP;Bed dFuel .TFB TFuel /
In the case of large carbon particles, substantial temperature gradients can occur
within the particle during the heating-up process and during pyrolysis. To account
for this, shell models have been used, such as those detailed in Buerkle et al. (1990)
and Solomon et al. (1992).
Drying
When modeling the combustion of coal that has a low water content, the drying
process can be disregarded. In the simulation of the combustion process of brown
coal (which has up to 60 % water content), the drying step should, however, be
addressed. During evaporation of the water, the evaporation enthalpy of the water
and the desorption heat energy of the water contained in the coal must be considered.
One model for drying raw coal was presented by Wang (1993), for example; the
time to completion of drying consists of the heating-up time (to attain the drying
temperature) and the evaporation time added together:
dry D heat C Evap (4.178)
dFuel Fuel rH2 O .p/

Evap D YH O (4.179)
6 ˛P;g .TFB Tdry / 2
Devolatilization, Pyrolysis
Devolatilization is a process during which parts of the fuel are converted into
the components of volatiles, tar, and char at higher temperatures (over 300 ı C).
This conversion or decomposition process is caused by the input of energy and
contains numerous, complex intermediate reactions (see Solomon et al. (1992)). If
the process takes place in an oxidizing atmosphere it is known as devolatilization—
but if it occurs under inert conditions we call it pyrolysis.
The process is described by simple devolatilization models, which are based
on the assumption that the release rate of volatile components remains constant.
The approach of Pillai (1981), for example, falls under this category: he details a
relationship for the devolatilization duration, based on experimental studies of 12
different types of coal:
Dea D a dFuel
b
(4.180)
These studies were carried out in a bubbling fluidized bed—and the devolatiliza-
tion time is the period between ignition and extinction of the volatile flame. The two
parameters a and b are specified as a function of fluidized bed temperature. Using
this devolatilization time, a (time-constant) rate of release of the devolatilization
products can be calculated as follows:
dmVM 1
D m0 (4.181)
d Dea
The one-step pyrolysis model is used to describe the release of a single

component or to model the overall release rate:
dmComp
D kComp Œm0; Comp mComp ./n (4.182)
d
The reaction order n must be determined experimentally; here n D 1 means that
the reaction rate is proportional to the concentration of the reactant (total degradable
metabolic content). The dependence of the reaction rate constant on the temperature
is often expressed by means of an Arrhenius equation:

EComp
kComp D kComp; 0 exp (4.183)
<T
The frequency factor kComp; 0 and the activation energy EComp (or k0 and E if the
overall release is to be described) can be determined by means of the experimental
methods described above. If kComp; 0 and EComp are constant values, we describe this
approach as a single-reaction model, because it presupposes the fact that one single
decomposition reaction causes the formation of the species or the global process.
However, if the devolatilization process takes place due to numerous independent
reactions (because of the inhomogeneity of the source material) (see Anthony and
Howard (1976)), then the decomposition processes will take place at significantly
different temperatures, depending on the strength of the chemical bond in the carbon
molecule. This can be expressed by different activation energies associated with the
various reactions and can be formulated by a Gaussian distribution as follows:
" #

1=2 1 .EComp EComp; 0 /2
f .EComp / D Comp .2/ exp 2
(4.184)
2Comp
Based on these possibilities, Solomon et al. (1992) undertook a subdivision into

“S,” “G,” and “G ” models, depending on whether constant or distributed activation
energy was applied. In the case of the “G ” model, a function to describe the
variation of the frequency factor is also used (in addition to the distribution of the
activation energy). The choice of the correct model is important if experimental
results are to be adjusted—and particularly if the kinetics of the release process
are to be reproduced under different devolatilization conditions. In these simple
approaches, however, changes in the yield of the relevant component caused by
changing heating-up rates are not addressed.
Combustion of the Volatiles
In connection with circulating fluidized bed (CFB) simulations, it was usually

assumed that “released = burnt” because the burn-out of the volatiles proceeds very
rapidly compared to char burn-out and the release of the devolatilization products.
This assumption should be justified, at least in the case of carbon; for wood and
biomass, however, which have a far higher proportion of degassable matter, the
combustion of the volatile matter may be addressed by introducing, e.g., a mixing
length to correctly describe the shifting of heat release from the site of origin of
the devolatilization products. Experimental studies on the combustion of volatiles
mainly took place in stationary fluidized bed reactors and were related to the
observation of the combustion process (burning time of the devolatilization flame,
reactive effect of the flame on the warm-up process of the particle) (see Atimtay
(1987) and Zhang et al. (1990)).
Char Burn-Out in Circulating Fluidized Bed Furnaces
In General
For the modeling of heat transfer in CFB plants, it is not only the description of the
solids distribution that is important—the modeling of the residual char combustion
is also significant, because it influences heat release (depending on the reactor
height). The char concentration in the inventory material of the fluidized bed reactor
lies between 0.1 % and 1 %; the residual char itself—consisting of the components
of carbon C, hydrogen H, sulfur S, oxygen O, nitrogen N, and ash—remains behind
as an end product of the devolatilization process.
YChar; Ash C YChar; C C YChar; H C YChar; S C YChar; O C YChar; N D 1
The burn-out of the residual char is influenced by the following factors (see
Haider (1994)):
1. mass transfer between the particles and the suspension,
2. heat transfer between the particle and the vicinity,
3. pore diffusion of the reactant partners,
4. heat transfer by thermal conduction within the particle,
5. heterogeneous reaction, and

6. changes in the pore structure and the inner surface, plus the occurrence of
secondary fragmentation.
The processes 1), 3), and 5) are particularly important (see Zelkowski (1986)).
The whole process is basically controlled by its slowest part. If this slowest
part is the chemical reaction (adsorption/desorption) at the inner surface of the
char particle (vf. Fig. 4.15), the burn-out process will take place uniformly over the
entire particle and there will be no significant decrease in O2 concentration within
the char particle. This combustion mode is typical, especially in the case of low
particle temperatures. In diffusion-controlled reaction (higher particle temperatures
above 750 ı C) the O2 concentration in the interior of the particle decreases; the
combustion process mainly takes place in the boundary zone. At temperatures above
900 ı C, the reaction is practically focused on the particle surface alone, since the
rate of chemical reaction—due to its dependence on temperature—has meanwhile
become so intense that significant pore diffusion no longer exists. If we wish to
describe these various combustion modes simplistically, there are three basic models
available (Fig. 4.44).
The reaction models shown are of course simplified extreme cases; but it has
been shown that many coals react in accordance with the shrinking particle model
(see Halder and Saha (1990)).
Initial particle
Progressive Conversion Shrinking Particle Shrinking Core

Conc. of reactants
Conc. of reactants
Conc. of reactants
rP,0 r rP(τ) r rCore(τ) r

rP,0 rP,0
Fig. 4.44 Combustion models for residual char burn-out

In a comparison of various fuels, shrinking core behavior for dull/bright coal

(sub-bituminous coal) and for the residual char burn-out of sewage sludge was
observed. Durao et al. (1990) also observed shrinking core behavior in an ash-rich
Portuguese anthracite. The secondary fragmentation of the fuel is superimposed on
these basic models, as is abrasion and the consequential creation of fine fractions,
which, depending on their size, are subject to a different combustion mode than the
mother particle from which they stem (see Field (1969)). The following chemical
reactions are important for the conversion of the carbon:
• heterogeneous reaction on the char particle:
Cfix C O2 ! CO2
• heterogeneous reaction, if only carbon monoxide is formed:
Cfix C 1=2 O2 ! CO
• Boudouard reaction (this occurs when no oxygen reaches the particle, because it
is completely spent in the oxidation of CO to CO2 :
Cfix C CO2 ! 2CO
• Gasification reaction:
Cfix C H2 O ! CO C H2
• Methane formation:
Cfix C 2H2 ! CH4
Models for Describing the Combustion Process
Model According to Field
One common approach is that of Field et al. (1967)—here the calculation of the
temporal decrease of the char mass mChar is carried out by means of:
dmChar
D kChar mChar ./ (4.185)
d
where the following applies for kChar :
AP;spec;Char pO2
kChar D 1
(4.186)
adiff ;Fi
C kS;1 F
In Eq. (4.186), AP;spec;Char D AP;Char =mP;Char represents the spec. particle surface
and kS; F is the coefficient of the chemical reaction; this can also be represented as
being dependent on the temperature by means of an Arrhenius equation.

E
kS; F D kS; F; 0 exp (4.187)
<T
The following applies for adiff ;Fi :
2 MC fmc Dbin;O2
adiff ;Fi D (4.188)
dP < T
According to Rajan and Wen (1980), the mechanism factor here is fmc and it
specifies the ratio in which CO2 or CO is formed during combustion:

1 2 2
CC O2 ! 2 CO C 1 CO2
fmc fmc fmc
The diffusion coefficient Dbin;O2 can be calculated as follows, according to Field

et al. (1967):
!1:75
T
Dbin;O2 D D (4.189)
T0
Here T is the arithmetic mean between the gas and particle temperatures. By
substitution into the original differential equation and integration (Wang 1993),
we obtain a quadratic equation for the determination of the particle diameter as
a function of time. This also enables us to then ascertain the total burn-out time
buo;compl :
2
Char < T dP; Char; 0 Char dP; Char; 0
buo;compl D C (4.190)
8 MC fmc Dbin;O2 pO2 2 k S p O2
„ ƒ‚ … „ ƒ‚ …
buo;diff buo;kin
Here the first summand represents the burn-out time in a diffusion-controlled

reaction, while the second summand gives us the burn-out time in a reaction-kinetic-
limited process.
Pillai (1981) specified the following relationship for calculating the burn-out time
in the diffusion-controlled combustion of “Texas Lignite”:
2
C < T dP; Char; 0
buo;diff D p (4.191)
4 MC fmc Sh "b Dm cO2 ;mol p
Various empirical expressions are available for determining the Sherwood

number Sh; a comparison of these calculation methods was performed by Agarwal
and La Nauze (1989).
Model According to Basu and Fraser (1991)
In this approach, we distinguish between three combustion modes (regimes 1, 2,

and 3). In regime 1, the chemical reaction controls the process (high temperatures in
non-porous, coarse particles, or porous coarse particles at temperatures below 600
ı
C). In the case of porous fine particles, this combustion mode occurs at around 800
ı
C if good mass transfer conditions are present in the boundary layer.
In regime 2, pore diffusion and chemical reaction rate are of the same magnitude.
The reaction process proceeds as per regime 3 when the mass transfer is very slow
in comparison to the chemical reaction (diffusion-controlled combustion), e.g., in
the case of large particles. During burn-out, the combustion mode changes from
regime 3 (for the unconsumed char particle) through regime 2 to regime 1, when
mass transfer resistance is reduced by the decreasing particle diameter. The formulas
describing the burn-out rate have been specified by Haider (1994).
Shrinking Core Model According to Levenspiel (1972)
If the burn-out rate is to be described by a shrinking core model, the description can
be carried out as per the relationship specified by Levenspiel (1972):
p
1
drC c O2 rC2 .rP rC / rC 1
Db 2
C C (4.192)
d mol; Char rP kg rP Deff kS
4.3.5 Grate Firing Models
A classification of firing types is compiled in Fig. 4.45. The grate firing consists
of a fixed bed through which combustion air is made to flow. The grate firing
was originally designed to be also used with coal. Since the increased use of
pulverized coal firing in the 1950s and fluidized bed furnaces, however, the grate
firing is practically no longer used with coal. Current grate firing furnaces are used
for garbage incineration and biomass, especially for chunky goods (wood, etc.).
The advent of the German Renewable Energy Sources Act (EEG 2012, promoting
the use of biomass) saw the construction of many 20 MWth -capacity grate firing
furnaces. Partial gasification processes were tested in thermal refuse incineration
plants up to the end of 2000 (e.g., Thermoselect, Schwelbrenn (by Siemens)),
but the existing facilities have meanwhile been shutdown due to problems with
Stoker firing Fluidized bed firing Pulverized-coal firing

(Fixed bed) BFB CFB
Flue gas
Flue gas
Flue gas
Flue gas
Fuel & Air Air

Fuel
Sorbent Fuel & Fuel
Sorbent
Air Ash Air Ash Air Ash Ash

Velocity 2.3 - 3.0 m/s 1.2 - 3.0 m/s 4.6 - 7.0 m/s 4.6 - 10.0 m/s
Average bed
particle size 6000 μm 1000 μm 100 - 300 μm 50 μm
Bubbling fluidized Circulating fluidized Lignite furnace with
bed system bed system beater-wheel mills
Hard coal firing system
(tangential firing)
Fig. 4.45 Furnace types
continuous operation—and this pushed the grate firing furnace to the fore in thermal
waste disposal. Following the entry into force of the Municipal Waste Technical
Instruction Act, which meant it was now no longer possible to dispose of thermally
untreated waste, so additional capacity had to be created at thermal waste treatment
stations—and this introduced an enormous boom in the construction of new plants
and the extension of existing ones.
In the mathematical modeling of grate firing furnaces, we must distinguish
between two fundamentally different zones, for each of which we use a completely
different model approach; this zone of the grate, which will passed through by a
preheated air flow. When garbage is fed into it, the waste heats up. Depending
on the local temperature levels, the heating-up of the garbage layer in the range
between 20 and 100 ı C, the evaporation of the garbage moisture at 100 ı C,
the further heating of the garbage layer from 100 to 300 ı C and the resulting
pyrolysis, ignition, and burn-out are mathematically described in the zones. As a
result of this combustion model the concentrations of Cx Hy , CO, CO2 , H2 O, O2
SO2 , HCl, N2 , and O2 , the temperature of the garbage bed and the temperature
of the flue gas entering the furnace are given. At the end of the reaction path
on the grate, the ash is removed from the grate together with a certain amount
of unburned residue (components that still possess a heating value). Depending
on the type of grate construction, backmixing of garbage in various stages of
conversion can take place. In moving grates, reciprocating grates, and roller grates,
this backmixing mechanism is widespread, but it hardly exists in the case of
horizontal traveling grates. Regardless of the grate construction, concentrations of
gas are always released and these have different compositions which correspond to
the conversion stage of the garbage. Initially, the flue gas ascending from the garbage
bed primarily consists of N2 , O2 , and water, after which hydrocarbons Cx Hy , CO
and increasing amounts of CO2 are released, raising the temperature level of the
flue gases accordingly. The released gases can then be modeled by means of the
approaches usually used for turbulent homogeneous gas phase reactions (e.g., the
eddy dissipation concept).
The fixed bed surface of the garbage layer on the grate has a specific heat release
profile and the corresponding distribution of species Cx Hy , CO, CO2 , H2 O, and O2 .
This is determined on the basis of operational measurements and/or experimental
or empirical data. The distribution of the hot gas mass flows and the composition
of the gas concentrations, plus their temperature distribution can also take place
analytically by means of an integral balancing of the material and enthalpy flows.
This main route leading to the modeling of grate firing systems was used by
Krohmer and Epple (1995), Klasen and Görner (1998), Krüll et al. (1998), and
Görner and Klasen (1998). An approach like this—involving the modeling of the
garbage conversion on the actual grate—requires a relevant amount of previous
knowledge about the operating behavior of the grate system in question.
A more advanced approach is to use a combustion model that describes fuel
conversion on the grate. With a grate model like this, the individual processes (some
of which run concurrently) are considered analogous to the corresponding processes
in the heterogeneous combustion of other fuels. Here we must address the specific
conditions of the fuel conversion in a moving bed. The different shapes and sizes of
the bulk material and their stochastic distribution over the garbage bed complicate
the description of the physico-chemical processes in such collectives, since these
processes are simultaneously dependent on the specific fuel properties and the bed
characteristics (Gumz 1953; Hämmerli 1983). In addition, the processes of mixing
and demixing are determined by the grate system to be used. Depending on the
objective there are various grate models available. In the modeling of multiphase
fluids, we distinguish between the Euler and the Lagrange approaches. In the Euler
method, the polydisperse garbage layer is regarded as a continuum and its movement
along the grate is described by means of integral transport equations (using system
boundaries arranged in series). In the Lagrange approach to grate firing modeling,
we use the Discrete Element Method (see Sect. 3.6), where the mechanical transport
is described by means of discrete particles (via particle–particle interactions). In the
Euler approach, we distinguish between a stirred tank reactor cascade model and
a continuum model. In the stirred tank reactor cascade, the continuous process of
garbage conversion on a furnace grate is divided into discrete zones, in similar
manner to chemical engineering. The individual steps of the process flow are
represented in individual, time-dependent stirred tank reactors. The transport from
the first to the last reactor element takes place by means of a cascade connection.
A reflux can also be defined by connecting the individual reactors appropriately.
The number of reactors must at least correspond to the number of grate zones
(see Fig. 4.46). This means that the physical influence of the bulk characteristics is
neglected here, since the combustion process of a grate firing furnace via a cascade
of stirred vessels is only described as a transient, chemically controlled process.
The temporal change of a transported variable in a stirred tank element can thus be
described in the differential form of a general transport variable .
Air intake
Pressure compensation
Inlet ascending gas
Garbage feed
Stirred
Tank 1
Stirred
Tank 2
Stirred
Tank 3
Slag
outflow
Fig. 4.46 Cascade of an ideal stirred tank reactor as a grid model
d
D P Inlet POutlet C SP (4.193)
d
The source/sink term SP comprises the conversion through individual processes
such as drying, pyrolysis, and heterogeneous combustion. This results in a coupled
system of differential equations for the transported fuel components, including
the transported sensible heat of the solids and the addressing of all stirred vessel
elements. This can be solved by a step-size-controlled Runge–Kutta method (Murza
1999).
Continuum Model for Waste Grate Firing Furnaces
In the continuum approach for waste grate firing furnaces, the garbage layer is
viewed as a continuum—so the transport procedure along the garbage bed on the
grate is approximated with the Euler approach. Analogous to the flow simulation,
the distribution of the transport variables is described by finite volume and here
both steady-state and transient simulations are possible. In the continuum concept,
bulk characteristics such as void fraction and density must be already given or be
determined by empirical methods. Similarly, the mechanical mixture in the garbage
bed must be determined from available empirical data or determined experimentally
(Beckmann 1995), meaning that local mixing processes within the control volumes
cannot be balanced. Here we assume that homogeneous distribution exists within
the control volumes—so the control volumes should therefore have the smallest
possible dimensions in reactive zones. There are numerous empirical approaches
available for pebble bulk material properties. For the purposes of simplification, we
also assume that the fuel in question is homogenous, consisting of the elements C, H,
O, N, S, and Cl. If the chlorine release in a flow simulation is taken into account, then
corrosion predictions can be performed. This enables us to make lifetime predictions
for exposed components.
The fuel is guided over a grate, through which preheated air flows. The gas
balance on a grate is shown schematically. In the front zone, the primary air is used
as a heat carrier for heating up and drying the garbage bed. The following data is
required to carry out the simulation:
1. the geometry of the grate and the dimensions of the individual grate zones
2. primary air: flow rate, temperature, air humidity
3. garbage fuel: mass flow rate, particle diameter (cluster idealized as pebbles or
spheres), and bulk density
4. emissivity of the furnace walls.
The air is passed through the garbage bed by the way of a cross flow. This results
in a gas with various compositions each of which corresponds to an individual grate
zone. A balance equation must be solved for the enthalpy and for each fuel variable
that is present in the combustion model.
The processes occurring in the garbage bed—drying/evaporation, pyrolysis, and
combustion—are controlled by the heating-up of the garbage. The heating-up of the
layer of fuel is carried out by convection generated by preheated primary air, radiant
heat from the furnace, and thermal conduction between the layers. The radiation heat
acts only on the surface of the fuel layer. Based on the agitation effect of the grate,
hot garbage pieces and smoldering garbage nests are transported from the upper
layer into the lower colder layer. This induced mass transfer leads to a warming of
the lower layers and—as a result of the temperature rise—to ignition and initiation
of the combustion process.
Therefore a more detailed description of the agitation movement (“poking the
fire”) is required, depending of course on the grate system used (roller, traveling,
moving, or reciprocating grate), because energy transfer through agitation has a
greater impact on heat transfer than energy transport through heat conduction. The
agitation of the garbage bed represents a purely mechanical process, induced by the
movement of the transport grate. The garbage bed is divided into separate layers
and agitation is carried out by specifying an agitation rate using the exchange of
mass between these two layers. With the mass transfer, energy and grain sizes are
exchanged between the layers at the same time. The number of layers may be limited
to two, since no empirical approaches yet exist for the agitation rates. The agitation
of the garbage bed mainly occurs perpendicularly to the main direction of the bulk
material transport—meaning in a vertical direction. We can therefore disregard an
agitation over the width of the grate transport and the modeling approach can be
restricted to two dimensions.
4.4 CFD Program Structure and Program Flow 413
Modeling Approach to Drying
Grate firing furnaces have the advantage that lumpy materials with a heterogeneous
composition can be used—so the effort and costs involved in the treatment, grinding
and drying of the fuel can be omitted. Drying takes place directly on the grate in the
1st grate zone. If we consider the first phase of surface evaporation in the modeling
of the garbage drying process, then relationships can be specified using the laws of
coupled heat and mass transfer:
b
PD D
m pSat .TP;O / pH2 O;g nP AP;O (4.194)
RH2 O;f TP;O
where TP;O is the temperature of the particle surface, nP is the particle number and
Sh DH2O;g
bD (4.195)
dP
After reaching the saturated-steam temperature (100 ı C at 1.013 bar), the intense
build-up of heat caused by furnace radiation leads to vaporization at the surface of
the garbage bed. This means that after the first phase of evaporation, the vaporization
phase starts. Krüll (2001) states that the vaporization process in the garbage bed
(as surface vaporization) can be approximated to calm surface evaporation boiling
(Baehr and Stephan 1994). The steam mass flow thus results from the potential of
the fuel enthalpy at the boiling point. This means that the amount of water which can
evaporate is just as much as the fuel-related excess heat that can be made available
for the evaporation process. We can determine the steam mass flow of the surface
evaporation by using the following relationship:
P Fuel .TP;O / H
H P Fuel .TSat /
PD D
m (4.196)
r C hBind
The enthalpy of bonding results from the sorption isotherms. A constant value of
400 kJ/kg (Görres 1997) is used for the modeling of biomass combustion.
4.4 CFD Program Structure and Program Flow
Depending on the problem, a combination of the models described in the previous

sections is selected. This determines the set of differential-algebraic equations, i.e.,
the differential-algebraic system of equations to be used.
The entire simulation space must be subdivided into a corresponding number of
volume elements—up to several million nowadays (grid generation, see Sect. 3.1).
Boundary elements with or without inlets and outlets, or with symmetries (for
which the boundary conditions must be specified) play a special role here. Initial
values must also be specified everywhere in transient simulations. In steady-state

simulations, solidly estimated initial values are very useful for the iteration (and for
a rapid convergence).
In accordance with the selected discretization and approximation method (FDM,
FEM, or FVM, see Sects. 3.2 and 3.3), the differential-algebraic system of equations
is replaced by an algebraic system of equations for the discrete simulation space.
Here a set of algebraic equations approximates the differential-algebraic system of
equations for each reference point or each volume. The boundary conditions must
be incorporated into the coefficients of the algebraic equations for the boundary
elements. The initial conditions or values must be set in all elements before the
program is started (see Sect. 3.4). Physical properties must also be made available
and the pressure correction procedure must be selected where necessary (see
Sect. 3.5). This completes preprocessing.
This huge algebraic system of equations can be solved by different solution
algorithms such as Gauss, Gauss–Seidel, and TDMA (see Sect. 3.7). Suitable initial
values and relaxation factors play a major role here.
Outputting the results as a table does not make sense, however, except in a few
special cases—so post-processing must be allied to the calculation. This will enable
the creation of clear and informative diagrams, pictures, cross-sections, sequences,
and short films.
In some cases, such as in the calculation of the pollutant NOx or the calculation
of slagging and fouling, there is a prerequisite that the heat of reaction and her
volume may only have a negligible effect on the flow field. Here we must only
solve the convective and diffusive transport and the formation and decay (source-
sink terms) of the species in question. The velocities, temperatures, etc., needed for
the calculation of the coefficients of convective transport and for the calculation of
the source-sink terms can be taken from the simulation that has already been carried
out.
The same applies to the calculation of particle trajectories and the conversion of,
e.g., minerals in the particles on these trajectories, if we can stipulate that these
processes will not affect the calculated velocity, temperature, and concentration
fields. Otherwise a back-coupling—including iteration—must be carried out.
4.5 Use of CFD in the Processing of Practical Tasks
CFD can be used advantageously at all stages of plant projects in energy, envi-
ronmental, process and power plant technology (see Fig. 4.47), e.g., at the product
development stage and optimization stages in the fields of research, development,
and engineering. The use of CFD is also advantageous in the commissioning and
subsequent operation of plants. Here measures can be found which increase the
operating availability and optimization levels of the plants, both of which have
an impact on product optimization. Regarding the applicability in the treatment of
complex component geometries, nowadays virtually no restriction exists, since we
4.5 Use of CFD in the Processing of Practical Tasks 415
Visualization of
MARKETING
MARKETING flow processes
Support and improvement

BASIC ENGINEERING of technical solutions
DETAIL ENGINEERING Product optimization
„Troubleshooting‘‘,
OPERATION Optimization
Research & Development
Fig. 4.47 CFD application fields
can use unstructured grids to implement almost any shape of geometric objects into
a numerical grid system—and the treatment of tasks for reactive multiphase flows in
a combination of stationary and rotating component systems is also possible today.
We will now cover some complex applications as examples to help explain this
topic.
4.5.1 Co-Incineration of a Waste Product in a Main Furnace
In most cases, a combustion chamber fires various fuels, which are then burned with
an individual burner system. Examples of this are the use of natural gas or oil-fired
start-up or auxiliary burners in coal-fired power plants and the co-incineration of
biomass, sewage sludge, animal meal, and garbage (refuse-derived fuel (RDF)). The
following example (see Epple and Krohmer (2001)) illustrates a chemical industry
combustion chamber, the main fuel of which is natural gas or oil and from which a
low-caloric, gaseous by-product (lean gas) is to be disposed of. The burners of the
main furnace are arranged in the corners (Fig. 4.48) and oriented on an imaginary
tangential circle in the middle of the combustion chamber. The lean gas and the
combustion air flow over the burners on the floor into the combustion chamber. The
aim of the study was to co-incinerate as much lean gas as possible (but in a stable
and safe manner) and to reliably estimate this amount by means of a CFD study.
The second aim of the study was also to investigate how the supplementary firing
equipment affects the behavior of the main furnace and vice versa.
Figure 4.49 shows the simulated temperature and flow distributions in the
horizontal cross-section on the lowest burner plane. In the case of symmetric flow
distribution, this is a pure natural gas firing. In the other case, the maximum amount
of lean gas is co-incinerated in addition to the natural gas firing. The simulation
Natural gas /
Oilu brner
Lean gas
burner
8
xx
8m
Fig. 4.48 Numerical grid system (steam-generating capacity: 240 t/h)
Arrangement of
lean gas burners
Fig. 4.49 Horizontal cross-section at the lowest burner plane: simulated velocity and temperature
distribution
makes it clear how the high impulse of the lean gas burner deflects the burner flow
of the main burner in a horizontal direction to the combustion chamber wall. The
flame flow does not, however, reach the walls—if it did, the tube walls would be
destroyed. We can also clearly see that the flow of the lean gas floor burner does not
enter the bottom corners of the burner and therefore does not affect the root of the
flame of the main burner—if this happened, the flames could be extinguished. There
is therefore no danger of impairing the combustion stability of the main burner.
On the basis of this CFD study, the maximum amount of lean gas that can be
co-incinerated stably and securely was determined. During subsequent operation of
the plant with the amount of lean gas determined by means of the simulation study,
it was seen that the prognosis matched the actual operating results very well.
4.5.2 Coal-Fired Steam Generators
Compared to the example of a gas-fired steam generator shown in the previous

section, the installation and operation of a coal-fired steam generator is much more
complex. The fuel must be cached in coal silos, for instance, and this is followed by
crushing, screening, and drying in mills. The resulting pulverized coal is distributed
to dust piping and pneumatically conveyed to the burners. This is where wear
and tear occurs. During combustion in the furnace, the mineral matter of the coal
cause deposits and even slagging and this must all be cleaned up during plant
operation. Since the composition and the properties of coal can vary greatly, the
steam generator is designed specifically for the coal that is used. Vastly differing
sizes can result, even with the same steam-generating capacity. To illustrate this, the
sizes of three installed plants are compared in Fig. 4.50. For example, a brown coal-
fired steam generator with a capacity of 330 MWel can have similar dimensions to
a hard coal-fired steam generator with a capacity of 750 MWel .
+ 167.5 m
+ 113.5 m + 113.2 m
± 0.0 m
750 MWel Hard coal 330 MWel Brown coal 1.000 MWel Brown coal
Fig. 4.50 Comparison of different designs of coal-fired steam generators (source: Alstom)
4.5.3 Brown Coal-Fired Steam Generators
Figure 4.51 illustrates an example of the simulated temperature distribution in

the furnace and the heat flow density at the furnace walls in a brown coal-fired
power plant boiler. The asymmetry in the distribution of the wall heat flows
is conspicuous, since it is different on each individual wall. This asymmetric
temperature distribution in the furnace is due to the fact that in principle, at least
one mill and its corresponding burner will be out of commission in a raw brown
coal-fired steam generator. In the region of the burner which is not operating,
relatively hot gases flow towards its wall and this leads to increased wall heat flows.
A simulation study was conducted for the conception of a brown coal-fired steam
generator furnace with a capacity of 330 MWel (Epple et al. 2005b). A rich in
coal (ash content of up to 18 % and water content of up to 55 %) with a lower
heating value of 5.4 MJ/kg was used, so the inert portion of this coal was over 70 %.
Due to the asymmetric firing admission typically found in raw brown coal-fired
furnaces (at least one beater-wheel mill is out of commission), asymmetrical flow,
and temperature distribution occurs in the furnace. This in turn leads to excessive
local velocities—and these can cause tremendous erosion problems due to the high
ash content.
Fig. 4.51 Geometry (left), calculated temperature (middle), and wall heat flows (right) in a brown
coal-fired steam generator (Epple and Stöhle 2005f)
Based on the study, problem zones were detected and countermeasures intro-
duced, such as the local application of dust-inhibiting devices, wear plates, and
heating surface cladding. Figure 4.53 shows an example of the relationships for
a particular operating case—here we can see different heights in horizontal cross-
sections located in front of and behind specific heating surfaces. The locations of the
heating surfaces are shown in Fig. 4.52 on the right. Before entering the superheater
surface (SH1), in a central zone (RH2), and at the outlet of the economizer (ECO),
the simulated distributions over the cross-section of the combustion chamber are
shown individually. The velocities are shown on the left half of the illustration
and the temperatures are on the right. The firing-related asymmetry at the furnace
end before entry into the first heating surface bundle combustion chamber (SH1) is
clearly visible. The range of excessive velocities and temperatures lies in the same
area. When the exhaust gas passes through the heating surfaces, a corresponding
amount of heat is removed from it (Fig. 4.53). Towards the top, the heating surface
pitch decreases steadily—and the horizontal tube spacing is reduced to only 110
mm in the ECO zone. This causes the deviations of the exhaust gas temperature
distribution over the combustion chamber cross-section to become increasingly
smaller. The distribution of temperature is almost uniform at the outlet of the
economizer; the velocity distribution only becomes more non-uniform through the
re-direction into the 2nd pass. This is where the essential feature and the advantage
of the tower construction becomes clearly visible. Since tower boilers have no gas
ECO
RH 1
SH 2
RH 2
SH 3
SH 1
Fig. 4.52 Longitudinal cross-section and heating surface arrangement of a raw brown coal-fired
steam generator with 330 MWel
Velocity Temperature
°C 336
ECO (Outlet)
ECO (Outlet)
max °C 341
min °C 328
w m/s 5.28
wmax m/s 8.49
wmin m/s 4.21
°C 817
RH-2 (Inlet)
RH-2 (Inlet)
max °C 896
min °C 727
w m/s 7.78
wmax m/s 8.46
wmin m/s 7.15
°C 972 SH-1 (Inlet)

SH-1 (Inlet)
max °C 1063
min °C 849
w m/s 7.82
wmax m/s 10.67
wmin m/s 5.55
1100 1000 900 800 700 600 500 400 300 °C
m/s 12 11 10 9 8 7 6 5 4
Fig. 4.53 Velocity and temperature distribution over the combustion chamber cross-section at
different heights (position of the heating surfaces SH1, RH2, ECO see Fig. 4.52)
side deflectors between the heating surfaces, the heating surfaces can be arranged
in the flue gas pass one above the other, as in a “tower,” with the result that the
temperature and velocity differences become increasingly smaller towards the top.
This applies to both flue gas side conditions and consequently to the water/steam
process side conditions.
Two-pass steam generators have an off-gas deflection between the heating
surfaces and this greatly increases the over-temperatures on both the off-gas side
and the process side (Epple and Perez 2003). This is why the over-temperatures
on the process side of tower boilers are always lower than those of two-pass steam
generators.
The dust loading distribution of the exhaust gas is shown in Fig. 4.54. Based on
the transverse heating surface tubes, which horizontal spacing becomes increasingly
smaller at higher levels, largely suppress any cross-mixing of the dust-laden flue
0.10
0.08
0.06
0.04
0.02
ECO (Outlet) SH-1 (Inlet) 0.00
Fig. 4.54 Dust loading [kg ash/kg flue gas]; distribution of the ash over the cross-section at the
furnace end (before entry into the SH1) and the end of the combustion chamber (after ECO); 330
MWel steam generator
gases. It can be seen that the dust loading distribution is almost identical, prior
to entry into the first transverse heating surfaces (SH1) and after exit (ECO).
This means that dust streaks are not removed when passing through the heating
surfaces—so for protection against wear, appropriate dust-inhibiting devices must
be installed in certain areas, like, for example, those in the vicinity of containment
walls (heating surface passages and bends), which are particularly vulnerable to
wear.
4.5.4 Dry Brown Coal-Fired Steam Generators
CFD has also become an indispensable tool in the design of completely new
combustion systems. This can be illustrated by the example of the design of a dry
brown coal furnace.
Brown coals usually have a very high water content. In coals of German origin,
these values can reach as high as 60 %. This is why the raw brown coal is predried
during the grinding process using special mills (usually of the beater-wheel type)
with recirculated hot exhaust gases (approx. 1000 ı C). From an exergetic standpoint,
this is very unfavorable since a medium with a very high-temperature level is being
used to evaporate water out of the coal at 100 ı C.
A much advantageous exergetic option is to dry the coal with a low calorific
medium. This can be done using one of the external predrying methods that are
available (e.g., (Klutz et al. 2006)). Transition to a concept like this can increase the
overall efficiency of the power plant process by up to around four percentage points.
A comparison of combustion chamber sketches (Epple et al. 2005b) of a dry brown
coal-fired steam generator with a capacity of 950 MWel and a raw brown coal-fired
steam generator (600 MWel ) is shown in Fig. 4.55. The flue gas recirculation shafts
in the upper area (Fig. 4.55, right) are also worth a mention—hot waste gases are
recirculated through these into the beater-wheel mills to dry the raw brown coal.
90
80
70
60 60
50 50
Z [m]
40 40
Z [m]
30 30
20 20
10 10
0 0
0 20 0 20
10 10 10 10
X [m] 20 0 Y [m] X [m] 20 0 Y [m]
Fig. 4.55 Burner chamber sketches. (Left: dry brown coal 950 MWel , right: raw brown coal 600
MWel .)
Beater-wheel mills are not used for predrying in dry brown coal furnaces
(Fig. 4.55, left), since the coal has already been predried and is fed to the burners
with a residual moisture of around 12 %. So we can now select a combustion system
which corresponds to the system for hard coal, in which the fuel flow is fed at one
height in a plane (the so-called circuit layer) to the burners which are distributed
over the circumference. This makes it possible to achieve symmetrical flow and
temperature distribution. A comparison of the horizontal flow distribution on the
lowest burner plane is illustrated in Fig. 4.56, based on the simulation of both
combustion concepts. In the raw brown coal furnace, the asymmetry of the flow
field can be clearly seen—and since one mill is out of operation, this burner is in
cooling air mode. This is the reason why only a very slight momentum is present in
this area—the center of the rotary flow moves in the direction of the wall where the
non-operated burner is located.
Another aspect of dry brown coal furnaces is the higher combustion chamber
temperatures and the associated risk of slagging. In the case of dry brown coal,
the water content of the fed fuel is only 12 %, instead of the initial value of more
than 50 %. The lower heating value of the coal is thus increased from 9.2 MJ/kg
(raw brown coal) to a value of 19.5 MJ/kg (dry brown coal). Even with the same
steam generator performance and consequently the same rated thermal input, this
nevertheless causes a considerable reduction in the off-gas volume flow produced
during combustion. In conjunction with a lowering of the air ratio from 1.15 to
Mill out of
operation
20 20
18 18
16 16
14 14
12 12
y [m]
y [m]
10 10
8 8
6 6
4 4
2 2
0 0
0 2 4 6 8 10 12 14 16 18 20 0 2 4 6 8 10 12 14 16 18 20
x [m] x [m]
Fig. 4.56 Simulated velocity distribution in the lower burner plane area. Left: on the basis of the
dry brown coal furnace concept. Right: on the basis of the conventional raw brown coal furnace (a
minimum of one mill out of operation).
1.1, this results in an off-gas volume flow, the value of which only amounts to
74 % of that in raw brown coal furnaces. Here it is very important to note that
the maximum temperature level of the furnace increases from 1250 to 1500 ı C
(Fig. 4.57). Since the predrying process does not change the mineral fraction (e.g.,
alkali compounds) of the coal, the risk of slagging in the furnace is significantly
increased due to the higher temperature level. The approach for the CFD furnace
simulation study is as follows: In the first step, a simulation of the flow, combustion,
and heat transfer processes in the steam-generating furnace was carried out. The
distribution of the reactive flow of the dry brown coal furnace is shown in Fig. 4.56.
Here the multiphase flow of the pulverized coal combustion can be modeled by the
Euler/Euler approach, since the concentration of solids (with maximum values of
0.4 (kg solids)/(kg gas) in the burner outlet zone) is relatively small—and a dilution
effect occurs very quickly due to the size of the furnace.
In the second step of the study—as soon as the course of the single particle
trajectories have to be predicted—the modeling of the particle motion must be
carried out using a Lagrange approach. Here the trajectories and the time- and
distance-dependent temperature development of individual reactive particles are
calculated. If a particle impinges on the wall, it can be reflected or remain adhered
to the wall. The ash initial softening temperature, for example, can be used as an
adhesion criterion. If the particle temperature at the time of impingement on the wall
is higher than the ash initial softening temperature, the particle will remain bonded
to the wall (Fig. 4.58). A systematic comparison of possible modeling approaches
for modeling reactive multiphase flows with measured values is published in Epple
et al. (2005a). The ash adherence behavior of a dry brown coal-fired steam generator
1600
Average temperature raw brown coal
Average temperature dry brown coal
1400
Temperature [°C]
1200
1000
800
600
-20 -10 0 10 20 30 40 50 60 70
Top of the hopper Dry brown coal Burn-up air Off-gas Burn-up air Burn-up air
burner zone raw brown coal suckback dry brown coal dry brown coal
raw brown coal
Combustion chamber height [m]
Fig. 4.57 Simulated temperature averages over the furnace height
Particle temperature > TAdh

Particle temperature
Particle temperature < TAdh
Fig. 4.58 Model-based approach for the adhesion of particles impinging on the wall
and a raw brown coal-fired steam generator was modeled on the basis of the
described procedure.
As is to be expected, the ash adherence behavior is heavily dependent on the
height of the ash initial softening temperature. This can be seen in Fig. 4.59, where
the accumulation of the ash deposition mass flows is shown for different ash initial
0.6
Dry brown coal TAdh = 1290 °C Raw brown coal TAdh = 1140 °C
Dry brown coal TAdh = 1190 °C
Accumulated ash mass flow [kg/s]

Raw brown coal TAdh = 1190 °C Dry brown coal TAdh = 1140 °C
0.5 Raw brown coal TAdh = 1140 °C

0.4
Raw brown coal TAdh = 1190 °C

0.3
0.2

0.1
0.0
-20 -10 0 10 20 30 40 50 60 70
Top of the hopper Dry brown coal Burn-out air Off-gas Burn-out air Burn-out air
burner zone raw brown coal suckback dry brown coal dry brown coal
raw brown coal
Combustion chamber height [m]
Fig. 4.59 Accumulated ash deposition mass flow on the combustion chamber walls for raw and
dry brown coal firing systems
softening temperatures, compared against the combustion chamber height. An ash

initial softening temperature of 1140 ı C as an adhesion condition leads to an
accumulated ash mass flow of 0.55 kg/s which is deposited on the walls. This
corresponds to 4.9 % of the total ash mass flow fed in with the coal. In the case of the
dry brown coal firing concept, an increase in temperature of the adhesive criterion
by 150 K leads to a reduction of the ash deposition rate, down to a value of 0.16
kg/s. A steep gradient in the course of the ash deposition rate over the combustion
chamber height (Fig. 4.59) is an indication of a zone of elevated ash adherence.
This occurs in the case of a low adhesion temperature criterion, particularly in the
area of the hopper and the burner belt. The explanation for this is as follows: In
the case of reactive coal particles, the ongoing char burn-out process causes the
particle over-temperature to rise after pyrolysis has ended and the residual moisture
has evaporated. This temperature rise results in increased ash deposition rates in the
zone between the highest burner plane and the burn-out air plane. In the area of
the combustion chamber outlet, the course of the curve is flat, which means that the
tendency for ash deposition is low. If there is an increase in the adhesion temperature
criterion, the ash deposition rate will decrease. This is particularly the case in the
hopper area, because the temperatures encountered there do not exceed the adhesive
temperature criterion. The influence of the adhesive temperature criterion is less
sensitive in the vicinity of the straight walls.
An analysis of the impingement point of ash particles on the wall at an adhesion

temperature criterion of 1140 ı C leads to the distribution of ash adherence as shown
in Fig. 4.60. Larger particles in particular (diameter around 0.5 mm) fall into the
hopper area and settle on the sloping hopper walls. Figure 4.56 clearly shows how
recirculation areas arise due to the high momentum of the burner flow which causes
a proportion of the particles to be transported back to the walls. The high proportion
of residual char (in conjunction with excess oxygen on the walls) leads to high
particle over-temperatures, causing the particles to adhere to the wall upon impact.
Increases in wall deposits can therefore be observed, particularly in wall areas above
the burner belt. A comparison of the ash deposition rate distributions of the two
combustion systems is shown in Fig. 4.60, in which fundamental differences can be
seen. In the dry brown coal firing concept, the same distribution pattern occurs on
all the walls—but in raw brown coal firing, the pattern is different on each wall.
This is due to the strong asymmetry of the flow field (Fig. 4.56). Depending on
the combination of mills being operated, the highest deposition rates occur on the
wall that is nearest to the central point of the vortex. The influence of the off-gas
recirculation and the second burn-out plane lead to increased deposits in the off-
gas suckback shafts. The comparison of the two combustion systems in terms of ash
deposition rates shows that the accumulated ash depositions are of the same order of
magnitude (Fig. 4.59). This means that although combustion chamber temperatures
are much higher in the dry brown coal furnace, neither higher levels of ash adhesion
z [m] z [m]
90 70
80
60
70
60 50
50 40
40
30
30
20 20
10 10
0
0
0 10 20 10 20 10 0 10 0 0 5 10 15 20 5 10 15 20 15 10 5 0 15 10 5 0
y [m] x [m] y [m] x [m] y [m] x [m] y [m] x [m]
Dry brown coal Raw brown coal
mFlux,Ash [kg/m2 s] (TAdh = 1140 °C)
0.0 2.0e-4 4.0e-4 6.0e-4 8.0e-4
Fig. 4.60 Ash deposition rates on the furnace walls in the dry and raw brown coal firing concepts
(adhesion temperature of the particles: 1140 ı C) m
P Flux;Ash Œkg=.m2 s/ 104
Fig. 4.61 Geometry (left),

calculated particle trajectories
(middle), and wall deposits
(right) in a dry brown
coal-fired steam generator
with vortex burners (Epple
and Stöhle 2005f)
nor even the risk of slagging are expected to occur. This is mainly thanks to the
symmetric flow field that occurs in dry brown coal furnace concepts.
The dry brown coal firing concept described overleaf is a configuration with
jet burners. Similarly, a concept using vortex burners can be developed for dry
brown coal and it also results in low levels of ash adhesion. Figure 4.61 shows wall
deposits and several calculated particle trajectories of one size category (based on
one burner). Only minor deposits of small particle fractions were observed around
the burner areas; these fractions are transported to the wall by the recirculation flow
of the burner.
4.5.5 Hard Coal-Fired Steam Generator
In hard coal-fired steam generators, NOx emissions to the order of 300 mg/m3
(normally 6 % O2 , see Epple et al. (1995a) and Epple et al. (2004)) were achieved
using an air-staged mode of operation.
To accomplish this, part of the air is directed to the combustion chamber walls
(see Fig. 4.62). Air staging within one plane is thus performed. Inside the combus-
tion chamber cross-section, a lack of oxygen zone is set up in order to achieve low
NOx emissions. At the same time, sufficiently high oxygen concentration values
must be present at the walls in order to protect these from corrosion. This is why
the combustion chamber simulation is often used in hard coal-fired plants to predict
high-risk corrosion areas on the furnace walls. The rotational flow in a tangential
furnace can be illustrated by comparing it with the flow in a cyclone dust separator.
A rotational flow is first formed and it flows downwards; in the lower area (above
the furnace hopper) the flow then reverses its course and is directed upwards in the
Pu Offs
lve et a
riz ir
an e d
d
Se coa
co l/P
nd rim
ar a
y a ry
i r ai r
Fig. 4.62 Alignment of the pulverized coal burner on the tangential circle, air staging within the
plane through alignment of a partial air flow (wall air) in the direction of the wall (Epple et al.
1995b)
vortex core. This results in a lower penetration depth for the burners arranged in the
upper burner belt zone. We must therefore pay special attention to the top zone of
the burner belt, because (if at all) a lack of oxygen can occur on the walls in this
zone and in the zone above it.
Figure 4.63 on the right shows the calculated O2 concentration distribution on
a horizontal plane in the burner zone of a tangentially fired hard coal boiler. It can
be clearly seen that the flow entering from the corners is deflected (clockwise) by
the tangential vortex. Special wall airstreams, injected at a low angle to the wall,
provide an oxygen-rich atmosphere along the wall, keeping corrosive gases away
from it (indication of these based on CO).
4.5.6 Pulverizing Mill Systems
Another application is the simulation of coal mills for hard or brown coal, each of
which has a completely different structure. Roller or bowl mills are normally used
in mills for hard coal (see Fig. 4.64a and b). The coal first falls through a central
downcomer into the mill; it is then crushed between the rollers and the bowl, which
is driven by an electric motor. The primary air—injected by primary air nozzles and
flowing at the outer periphery of the bowl—enters the mill, conveying the coal dust
upwards to the classifier, which only allows small particle fractions to pass through.
Sectional
plane
Fig. 4.63 Geometry (left), calculated O2 concentration (above), and CO concentration (below) in
a hard coal-fired steam generator (Epple and Stöhle 2005f) (Darker = high values, brighter = low
values)
Dust outlet
Classifier drive
Classifier Downshaft
Hydraulic
cylinder
Swing Deflection segment

hammer
Nozzle ring Primary air inlet
Grinding bowl
Mill engine Gear Impurities

Clutch collection bin
Fig. 4.64 Roller/bowl mill. (a) Structure of a roller-bowl mill . (b) Numerical grid of a roller/bowl
mill with centrifugal classifier, coal throughput of 105 t/h, mill roll diameter 2800 mm (Epple and
Krohmer 2001)
CFD studies can be used to examine flow behavior in the mill and to optimize the
classifier system to produce the finest possible grain size—this reduces the carbon
content in the fly ash, which is desirable, especially in the case of NOx -deficient
Flue gas suckback

Shutoff gate
valve for flue gas
recirculation
Classifier
Beater wheel
Motor
Bearing
Mill door
Recirculation
channel for
oversize fractions
Mill Gear
housing
Fig. 4.65 Structure of a beater-wheel mill
Fig. 4.66 Numerical grid of a beater-wheel mill with primary beater (Epple and Krohmer 2001)
combustion. The stored fuel mass can also be determined and this is relevant for
load variations.
In beater-wheel mills for brown coal (see Figs. 4.65, 4.66, and 4.67), hot off-
gases are recirculated from the combustion chamber through shafts into which the
Fig. 4.67 Numerical grid of a beater-wheel mill for maximum flow rates > 130 tons of coal/h
(Epple and Stöhle 2005f). A view of the inlet to the rotating beater wheel
raw brown coal is fed. The rotating beater plates cause the coal to be impacted and
crushed against the mill spiral. There is often a classifier system to be found at the
outlet of the mill. This allows only fine fractions to enter the burner—oversized
fractions are fed back to the mill. We can see that a beater-wheel mill is functionally
versatile—in addition to crushing and drying the coal, it also transports the hot off-
gas (around 1000 ı C) like a recirculation fan, creating a certain pressure build-up,
which itself is necessary for transporting the ground coal into the pulverized coal
piping.
Figure 4.68 shows the calculated pressure and temperature distribution in a
beater-wheel mill. The images show the build-up of pressure created by the rotating
beater wheel and the cooling of the off-gas temperature through evaporation of the
moisture in the coal. Wear-prone areas can also be identified and optimized.
Raw brown coal

and
Pulverized coal
reduced flue gas
Fig. 4.68 Geometry (left), calculated pressure (middle), and temperature (right) in a beater-wheel
mill (Epple and Stöhle 2005f) (Darker = low value, brighter = high value)
4.6 Simulation of Highly Laden Flows (Fluidized Beds

and Pneumatic Transport)
4.6.1 Examples of the DEM Method
This chapter introduces an example of the simulation results of two calculations

carried out using the DEM model—the simulation involved a bubbling fluidized
bed and a circulating fluidized bed with particle separator, based on the soft sphere
model.
Bubbling Fluidized Bed
The complex behavior of fluid–solid flows and the enormous computational effort
caused by strong interactions between the fluid and the particle phase and between
the particles themselves tend to thwart the large-scale simulation on the basis of
the single-particle method. Nevertheless, the applicability of CFD-DEM models for
calculating fluidized beds in laboratory-scale fluidized beds has been confirmed in
numerous publications, although in most cases it was non-reactive problems that
were calculated. In cold fluidized beds, it is mainly the clusters and bubbles that
drastically affect dynamic system behavior—and these can therefore be considered
as key elements in the fluidization of the solid phase. An application example to
calculate a bubbling fluidized bed is shown in Fig. 4.69. It was carried out by the
author using the Institute’s own DEM code DEMEST. For the quasi-2D simulation,
25000 identical particles with the characteristics of glass and a diameter of 2.5 mm
were used; air at a flow rate of 0.0035 kg/s was used as a means of fluidization
4.6 Simulation of Highly Laden Flows (Fluidized Beds and Pneumatic Transport) 433
H [m]
1 m/s
0.4
0.3
0 m/s
0.2
0.1
0.0 -1 m/s
τ=0s τ = 0.2 s τ = 0.4 s τ = 0.6 s τ = 0.8 s τ = 1.0 s τ = 1.2 s τ = 1.4 s
H [m]
1 m/s
0.4
0.3
0 m/s
0.2
0.1
0.0 -1 m/s
τ = 1.6 s τ = 1.8 s τ = 2.0 s τ = 2.2 s τ = 2.4 s τ = 2.6 s τ = 2.8 s τ = 3.0 s
H [m]
1 m/s
0.4
0.3
0 m/s
0.2
0.1
0.0 -1 m/s
τ = 3.2 s τ = 3.4 s τ = 3.6 s τ = 3.8 s τ = 4.0 s τ = 4.2 s τ = 4.4 s τ = 4.6 s
Fig. 4.69 Spatial distribution of the particles in a bubbling fluidized bed (Alobaid et al. 2010)
(see Table 4.8). The forces addressed in the simulation were gravity, buoyancy, drag,
Basset force, Saffman force, pressure, Magnus force, and contact force.
Figure 4.69 clearly shows that one single bubble forms near the nozzle at the
beginning of the calculation; this bubble grows steadily with a continuous supply
of air and leaves the ground at about D 0:6 s. The particle backflow close to the
wall causes the bed above the bubble to become steadily thinner, so the bubble
rises faster, simultaneously accelerating the particles above the bubble upwards.
By the point in time D 0:8 s, the particle layer between the nozzle and bubble
has developed so strongly that the nozzle has increasingly less influence on the
bubble as the simulation progresses. While a second bubble forms and grows from
D 1 s in the nozzle area, the first bubble assumes a plug form and fills the
Table 4.8 Simulation parameters (Alobaid et al. 2010)

Density %f 1.2 kg/m3
Fluid properties Dynamic viscosity f 17:4 106 kg/(ms)
Particle characteristics Diameter dP 2.49 ˙ 0.1 mm
Density %P 2500 kg/m3
Collision parameters for Coefficient of restitution in the normal 0:97
particle–particle/wall direction en
collisions
Coefficient of restitution in the 0:33
tangential direction ˇ t
Dynamic friction coefficient dyn 0:10
H [m]
1.0
0.8
0.6
0.4
0.2
y [m] x [m] Loop-seal air supply
0.05 0.3
0.0 0.2
0.1 Primary air supply
-0.05 0.0
Fig. 4.70 Grid structure of a circulating fluidized bed
cross-sectional flow area almost completely. From this point on the particle ceiling
becomes increasingly thinner, until the plug completely dissolves at D 1:8 s. As
the experiment continues, effects such as collapsing and the filling of a bubble with
particles can be observed.
Circulating Fluidized Bed with a Particle Separator
CFD-DEM models can also be used to calculate engineering-relevant equipment

(beater-wheel mills, cyclones), but only on a small scale and with relatively large
particles—so a smaller number of particles must consequently be used. As an
example, Fig. 4.70 shows a circulating fluidized bed with a particle separator,
calculated using the DEMEST code. 65000 identical particles with a diameter of
2.5 mm were used for the 3D simulation. The particle and fluid properties used are
listed in Table 4.8. The fluid mass flow rate was 0.15 kg/s. The forces calculated in
the simulation were gravity, buoyancy, drag, Basset force, Saffman force, pressure,
Magnus force, and contact force.
Figure 4.71 shows the simulation results of the circulating fluidized bed—the
first image shows the particles in their initial configuration. The primary air supply,
which is fed through a single nozzle, produces the main flow and creates a vortex
flow typical of the cyclone ( D 2 s, D 4:4 s, and D 4:8 s). The air supply in
the loop seal guarantees the return of the deposited particles to the fluidized bed.
4.6.2 Simulation of a Fluidized Bed System Using

the Euler–Euler Method
Due to their high concentrations of solids, fluidized beds place particularly high
demands on a simulation. Figure 4.72 shows an example of the calculated pressure
and velocity distribution in a cyclone. It can be seen that the pressure decreases very
much between the outer wall and the center. The highest velocity is to be found in
the region of the inlet into the dip pipe.
In (Eisl et al. 2008), the solid distribution in a circulating fluidized bed test system
(inner diameter of the riser was din D 100 mm, riser height was H D 4:3 m) was
simulated using a Euler–Euler approach—also referred to as a two-fluid model. The
particle flow was treated as a fluid, whereby the assumption was made that both
solid and gas phases were interpenetrating continua. The momentum and continuity
equation was solved for each phase. Coupling between the two phases was carried
out by means of the pressure and of the interphase transfer coefficient, which, in the
case of a granular flow, is derived from kinetic theory.
The numerical simulation was carried out in transient manner and for a time
period of 45 s. The assumption that no solid would leave the fluidized bed system
was made as a boundary condition for the simulation. This assumption had to be
made in order to achieve a numerical convergence of the procedure—it does not,
however, match reality in this form, since a 100 % separation of solid particles from
the gas–solids flow in a cyclone cannot be achieved. A high solids mass fraction was
also detected—another negative influence on the convergence of the simulation. For
the numerical simulations, the mass of the quartz sand had therefore to be reduced
to a minimum, which barely allowed a guaranteed circulation.
Figure 4.73a and b shows the results for the solid distribution in the fluidized bed
system for two different points in time. The time difference between the two panels
in Fig. 4.73a and b is 4.5 s. Both panels show the same vertical section through the
center plane of the plant. As can be seen from the two panels, the distribution of
solids changes greatly under the simulated conditions in the fluidized bed system.
H [m]
1 m/s
1.0
0.8
0.6
0 m/s
0.4
0.2
-1 m/s
0.0
τ=0s τ = 0.4 s τ = 0.8 s τ = 1.2 s τ = 1.6 s τ = 2.0 s
H [m]
1 m/s
1.0
0.8
0.6
0 m/s
0.4
0.2
-1 m/s
0.0
τ = 2.4 s τ = 2.8 s τ = 3.2 s τ = 3.6 s τ = 4,0 s τ = 4,4 s
H [m]
1 m/s
1.0
0.8
0.6
0 m/s
0.4
0.2
-1 m/s
0.0
τ = 4.8 s τ = 5.2 s τ = 5.6 s τ = 6.0 s τ = 6.4 s τ = 6.8 s
Fig. 4.71 Spatial distribution of the particles in a circulating fluidized bed (side view)
Quartz sand with an average particle diameter of 230 m was used as material for
the solid.
A snapshot of the flow structure in the lower part of the riser of the laboratory
fluidized bed system can be seen in the two panels in Fig. 4.74. The left-hand panel is
Fig. 4.72 Numerical grid (left), calculated distribution of pressure (middle), and velocity (right)
in a cyclone (Epple and Stöhle 2005f) (darker = high value, brighter = low value)
a photo taken of the flow structure using the simulation parameters—but before the
right-hand panel was photographed, the mass flow was doubled for the secondary
air in the feedback path.
During the experiments using the simulation parameters, it was found that
most of the quartz sand was not fluidized in the feedback path and therefore
remained lying where it was. This resulted in almost no solid particles being
present in the riser of the pilot plant, as can be seen from the left-hand panel
of Fig. 4.74. A comparison with the results of the numerical simulation, however,
shows completely different behavior here. In the numerical simulation, the sand
particles were continuously transported from the feedback path into the riser and the
quartz sand could not accumulate in the feedback path as a result. Only an increase
in the mass flow for the secondary air in the feedback path led to a significant
increase in the proportion of quartz sand in the riser (right-hand panel of Fig. 4.74)
and thus to behavior that was similar in both the laboratory fluid bed system and the
numerical simulation.
This example shows very clearly that the currently available means of numerical
simulation are already very advanced—but it also shows that they are not yet
sufficient if we wish to make a prediction of the behavior of, e.g., a fluidized
bed system with its high number of particles. In 1979, Cundall (1979) presented
a procedure for calculating the motion of a large number of particles. The procedure
is described in Sect. 3.6 and the method could help us in this case.
Fig. 4.73 Volume fraction of the solid phase in a laboratory fluidized bed system (Eisl et al. 2008).
(a) Volume fraction of the solid phase, D 19:2 s. (b) Volume fraction of the solid phase,
D 23:7 s
An interesting comparison between analytical models, CFD calculations, and

measurements is provided by Missalla (2009).
4.7 Simulating the Fluid Flow Around a Finned Tube
In the case of many technical issues, we do not always require, e.g., the temperature
and velocity distribution or the ash adherence in the combustion chamber or the
subsequently arranged flue gas pass of a steam generator, etc., we use a numerical
simulation to obtain detailed knowledge of, e.g., the flow behavior of a fluid around
or in individual components. One such example (as representative of others) is
detailed below—it is based on a finned tube (see Sect. 2.4.1).
4.7 Simulating the Fluid Flow Around a Finned Tube 439
Fig. 4.74 Flow structure in the lower part of the riser of the laboratory fluidized bed system
The numerical simulation should help to obtain a better understanding of the

nature of fluid flow around a finned tube. The flow has a great impact on loss of
pressure and heat transfer. Hofmann (2009) examined and compared different types
of finned tubes. Due to lack of space, however, only a few results for a finned tube
with a circular segmented U-fin can be shown here.
Figure 4.75 shows the y-z view and Fig. 4.76 shows the x-y view of the
computational domain for a finned tube with a circular segmented U-fin.
As it can be seen from the two sketches, not the total heat exchanger was used for
the calculation. For the numerical simulation only half of two finned tubes with a
depth of one fin segment is used. The reason for this lies in the different dimensions
that are present in a heat exchanger. In heat recovery steam generators cross-sections
of 8 x 20 m through which flue gas flows are quite common today. Depending on the
fin pitch, around 80 tubes can be arranged in parallel in one tube plane. The spacing
between the individual finned tubes can be, e.g., 85 mm and the fin pitch can amount
to, e.g., 2.6 mm. Normal fin thickness is about 0.8 to 1 mm.
In the study described here, six grid points were used to discretize the fin
thickness in order to calculate the heat conduction in the fin. In order to prevent
numerical problems, the first control volume of the boundary layer adjoining the fin
surface was designed with a similar grid thickness in order to calculate fluid flow.
It is therefore easy to understand that even in the simulation of a smaller-sized heat
exchanger, the number of control volumes can be very high—for the computational
domain shown in Figs. 4.75 and 4.76, the number of control volumes amounted to
well over 1 million.
Symmetry boundary condition
Computational
domain
Circular
segmented
U-fin
Periodic
boundary
condition
z
Fig. 4.75 y-z view of the computational domain for the circular segmented U-fin (Hofmann 2009)
Computational domain

Velocity boundary Circular
condition segmented Pressure boundary condition
U-fin Symmetry boundary condition
y
approx. 1.9 x dr
x
approx. 4.5 x dr
Fig. 4.76 x-y view of the computational domain for the circular segmented U-fin with dr D da C
2Hr (Hofmann 2009)
The boundary conditions used for the numerical simulation can also be seen in
Figs. 4.75 and 4.76. A uniform flow distribution with only one x-component greater
than zero for the rate of the flue gas at the inlet of the computational domain was
assumed. The fluid flow inside the finned tube was not calculated. A heat transfer
coefficient of ˛in D 3860 W/m2 K and an average temperature of T f D 330 K was
specified as a boundary condition.
Several velocity and temperature distribution results from the work of Hofmann
(2009) are briefly presented below.
Figure 4.77 shows the velocity distribution between the segmented circular U-
fins in the plane of symmetry. For the numerical simulation, the inlet velocity of the
flue gas into the computational domain was win 13 m/s. This corresponds to a
4.7 Simulating the Fluid Flow Around a Finned Tube 441
Fig. 4.77 Local velocity distribution between the circular segmented U-fins (win 13 m/s, Re
37000) (Hofmann 2009)
Z
X Y
360.2 375.3 390.4 405.5 420.6 435.7 450.8 465.9 481.0 [K]
Fig. 4.78 Local temperature distribution in the fins and between the circular segmented U-fins
(win 13 m/s, Re 37000) (Hofmann 2009)
Reynolds number Re of 37000. The medium itself flows in the direction of the
positive x-coordinate. The image illustrates the local velocity distribution of the flue
gas between the fins of the analyzed finned tube, based on velocity vectors. As can
be seen from the image, a turbulent boundary layer starts to build up on the fin tip.
The rate of flow of the fluid decreases in the direction of the fin base.
Figure 4.78 shows the local temperature distribution in the fin tube and that of the
flow medium between the circular, segmented U-fins. The temperature distribution
was calculated under the same boundary conditions as the velocity distribution
shown in Fig. 4.77. Due to the high velocity of the fluid, an extremely homogeneous
formation of the temperature field occurs between the fins. In contrast, a larger
temperature gradient is formed in the fins of the finned tube—here the highest
temperature is at the fin tip.
The local temperature distribution on the fin surface of the circular segmented U-
finned tube can be seen in Fig. 4.79. The fluid also flowed in this simulation in the
Z X
355.0 367.5 380.0 392.5 405.0 417.5 430.0 442.5 455.0 [K]
Fig. 4.79 Local temperature distribution on the fin surface in K (win 10 m/s, Re 29400)
(Hofmann 2009)
direction of the positive x-coordinate. In contrast to the two images (4.77 and 4.78)
shown above, however, inlet velocity into the computational domain was win
10 m/s, corresponding to a Reynolds number of Re 29400. As can be seen in
Fig. 4.79, the area with the highest surface temperature is located at the narrowest
point between the two finned tubes. This area is also the zone with the narrowest
cross-sectional flow for the fluid. Due to the fluid’s high rate of flow, a strongly
developed temperature gradient is formed at the front inflow area of the tube.
More results for flow simulation around a finned tube can be found in Hofmann
(2009), Hofmann and Walter (2012a), Hofmann and Walter (2012b), and Hofmann
and Walter (2012c).
4.8 Oscillations in the Air Flow and Flue Gas Flow
4.8.1 Introduction
With today’s customary high loads in thermo-technical plants, an examination of

potential oscillation problems is an integral part of the standard procedures for a
comprehensive boiler design. However, only flue gas and air-side oscillations will
be briefly discussed in this chapter. In the case of fired thermo-technical plants, there
are two main phenomena that can be observed:
- oscillations in combustion chambers and
4.8 Oscillations in the Air Flow and Flue Gas Flow 443
- oscillations in the tubed convection part of the boiler.

Oscillations that occur in thermo-technical plants do not simply cause noise—
they can actually lead to the destruction of the plant or parts of it in a very short
time.
The relevant literature has many examples of the following oscillation issues, in
particular (Blevins 1990) and (Au-Yang 2001).
4.8.2 Pressure Pulsations in Combustion Chambers
In principle, gas which is flowing or is present in a duct can be made to oscillate

through excitation. If the excitation frequency matches the natural frequency of
a gas column, resonance will occur—resulting in the aforementioned unpleasant
consequences.
Gas column oscillations in combustion chambers can be caused by a variety of
excitations (see Chen (1968), Oppenberg (1977), and Chen (1979)). Oscillations are
most often excited by events in the vicinity of the burner itself—and the combustion
process can also be perturbed by periodic processes in the fuel and air flow.
Low-frequency oscillations caused by fluctuating combustion intensity can occur
in both large and small steam generators. This type of oscillation is almost indepen-
dent of the type of furnace involved. The oscillation’s frequency is determined by the
aerodynamic behavior of the overall system, from combustion chamber to the stack.
These non-harmonic pressure oscillations, with amplitudes of around ˙3 mbar and
frequencies of around 1 Hz, can be described as aerodynamic oscillations.
Such pressure oscillations can cause low-frequency acoustic oscillations to occur.
They propagate in the direction of the flue gas stream, so they can be described as
thermal-acoustic oscillations. The frequency here lies between 4 and 15 Hz.
It should also be noted that thermal-acoustic oscillations can also occur in non-
fired plants. Heat supply or removal alone can lead to pressure oscillations in a gas
column. The necessary conditions for this are briefly described in Au-Yang (2001)
and a practical example of a heat recovery plant can be found in Eisinger (1994).
Higher-frequency pressure oscillations can also occur, especially in oil and gas-
fired plants. Frequencies exceeding 120 Hz have been found in actual practice and
even higher-frequency vibrations up to 70 Hz have been detected in plants with coal
cyclone furnaces.
Natural Frequency of the Gas Column in Free Ducts
If the gas is located in oblong ducts or pipes, we distinguish between two cases of
natural frequency.
Calculating the natural frequency of the gas column in the case of a duct which
is open at only one end, we use
2n C 1 c
fn D I n D 0; 1; 2; 3; : : : (4.197)
2 l
And the following is used for a duct which is closed or open at both ends:
n c
fn D I n D 1; 2; 3; : : : (4.198)
2 l
The duct that is open at both ends has ambient pressure at the ends—but in
contrast, the duct which is closed at both ends has maximum sonic pressure at the
closed ends.
In a closed cuboid the possible natural frequencies can be calculated with:
" 2 2 2 # 12
c n1 n2 n3
fn1 ;n2 ;n3 D C I n D 1; 2; 3 (4.199)
2 l1 l2 l3
A standing wave can develop in 3 directions in a cube-shaped room, so here we

should consider three different natural frequencies.
In the so-called tower boiler, for example, we can regard the combustion
chamber, the convection pass and possibly even the installed stack as a Helmholtz
resonator. The natural frequency results from
s
c VCP
f D (4.200)
2lCP VFur
The speed of sound in gases is calculated from

p
cD <T (4.201)
In practice it has been shown that a good approximation of the occurring

oscillations can be described with one of the simple geometries detailed above,
despite the complex structure of thermo-technical plants.
As a rule, oscillations which are limited to the combustion chamber can be
regarded as being standing waves in a closed duct. The duct with one open end
can be used as a model for low-frequency oscillations, which become apparent in
the form of standing waves in the flow direction of the flue gas.
Examples from Practice and Measures to Eliminate Oscillations
Chen analyzed oscillations that occurred in several plants—his results can be found
in Chen (1971) and Chen (1979). In a 125-MW oil-fired steam generator, the effects
of a flue gas oscillation excited by the oscillating vibration and/or fluttering of the
flame were noticed as far as the air preheater zone. The frequency on that occasion
was 5–6 Hz, quite accurately matching the natural frequency of the 2nd order of the
gas column, which was itself around 90 m long.
Design changes made to the burner stabilized the flame and the oscillation was
eliminated.
In a further example Chen describes a gas oscillation—caused by a natural
oscillation in the oil feed line—that was perceptible throughout the entire steam
generator. In this case, the frequency of around 13 Hz again matched the fundamen-
tal frequency of the gas column. This oscillation problem was solved by installing
an expansion tank in the oil line.
The final example of low-frequency oscillations is the case involving a tower
boiler with an installed stack (Leikert 1976).
Here an oscillation of approx. 6 Hz was observed throughout the entire flue gas
duct. The cause of this oscillation was found by regarding the steam generator
as a Helmholtz resonator and a remedy was found in the form of optimization
work on the gas nozzles. Low-frequency vibrations can have extremely unpleasant
consequences; the combustion chamber wall construction also has low natural
frequencies, so a resonance with the oscillation of the gas column is entirely
possible.
Higher-frequency oscillations in combustion chambers with frequencies up to
and exceeding 120 Hz are usually caused by disturbances in the fuel-air mixture flow
at or near the burner. In Chen (1971) and Chen (1979), Chen described oscillations
in an oil-fired steam generator with three swirl burners. The frequency of the gas
oscillation was around 90 Hz—it disappeared immediately, however, when a burner
was decommissioned. And when the direction of twist on a lower burner was
changed, the oscillation did not disappear completely, but the initial high pressure
amplitude of more than 90 mbar was considerably reduced.
The work of Oppenberg (1977) contains a detailed compilation of practical
examples and one of these was the oscillation problem in a prismatic combustion
chamber, which was closed on almost all sides. The full range of possible natural
frequencies, i.e., from 40 to 160 Hz in all three directions was detected in this
chamber. The pressure amplitudes reached as high as 20 mbar, depending on the
operating type (the number of burners) and the load (see Fig. 4.80).
The changes to the burners described here are a typical example of corrective
measures for oil and gas-fired plants with swirl burners. In the above case, the
following modifications were made:
- modification of combustible gas nozzles to improve the ignition (20 measures);
- installation of throttling orifices in the gas lances to prevent the natural frequen-
cies of the lances from occurring;
2250
Burner
130 Hz
40.47 Hz
Burner
5 95 Hz 6
95 Hz
7200
3 4
6700
75 Hz
155-160 Hz
52.58 Hz
105 Hz
120 Hz
1 2
9000 1575
Fig. 4.80 Steam generator with six vortex burners (Oppenberg 1977)
- optimization of the swirl flaps positioning;

- change of the twist direction of two burners;
- installation of central gas lances.
After these measures were put in place, no more resonances were detected.
The examples above show that combustion chamber oscillations can only be
eliminated by removing the excitation; in other words, by usually taking measures
at the burner that target the stabilization of the combustion process. Changing the
natural frequency of the gas column within the duct structures is almost impossible,
because the dimensions of these structures are determined by thermo-technical
conditions. On the other hand, in the next chapter we will see that in the case of
oscillations, the resonance created on pipes by vortex shedding must be prevented
by changing the natural frequency of the gas column. This is done by dividing the
duct into relevant subducts.
4.8.3 Flow-Induced Oscillations in Tube Bundles
The following phenomena may lead to pressure oscillations in tube bundle heating
surfaces:
- vortex shedding
- acoustic oscillations
- self-excited oscillations in tubes.
The latter can be coupled with the first two.
Vortex Shedding
At the beginning of the last century, Benard and von Karman found that the shedding
of periodic vortices occurs in the dead water zone of a pipe. The frequency (Karman
vortex street) of the shedding vortex of a single pipe can be expressed as a function
of the flow velocity and the outer diameter da as follows:
fda
SD (4.202)
w
The dimensionless variable S is known as the Strouhal number and is dependent
on the Reynolds number Re (Fig. 4.81). In the region of 300 Re 105 , the
Strouhal number is practically constant and amounts to almost exactly 0.21. The
Strouhal numbers of individual bodies were also measured for non-circular cross-
sections and expressed as a function of the Re number (Blevins 1990).
Vortex shedding also takes place in tube bundles. If the tube pitches are relatively
small, the Strouhal numbers differ significantly from the values of the individual
tube.
Chen (1968) presented the diagrams shown in Figs. 4.82 and 4.83, based on his
own experiments and those of other researchers. Figure 4.82 shows the dependence
of the Strouhal number on the tube bundle geometry for an in-line tube arrangement
with plain tubes.
The Strouhal number for a staggered tube arrangement can be seen in Fig. 4.83.
Further information is available for this tube arrangement, for both plain and finned
tubes.
Compared to staggered tube arrangements, only very few experimental results
exist for in-line tube arrangements with finned tubes. In Mayr et al. (1975), Mayr,
basing his findings on several experimental results, recommends determining the
0.47
0.4
Strouhal number [-]
Smooth surface
0.3
Scatter range
Gray area
0.2
Rough surface
0.1
0.0
40 102 103 104 105 106 107
Reynolds number [-]
Fig. 4.81 Strouhal number as a function of the Reynolds number for the individual cylinder.
Measurement results of several authors (Blevins 1990)
w tq
.25
=1
tl
5
1.
0.4 da
= l
tl
l= da
0
2.
=l
Strouhal number [-]
0.3
.5
=2
l
0.2 l=
3÷
0.1
0.0
1 2 3 4
Transverse spacing ratio q = t q /da [-]
Fig. 4.82 Strouhal number in tube bundles for in-line tube arrangement (Chen 1968)
Strouhal number of finned tubes using a reference diameter
1
dref D Œ.t sr / da C sr dr (4.203)
t
In this case the details for plain tubes can be used for the finned tubes. These
include: da the base tube diameter, dr the diameter of the fin, t the fin pitch, and sr
the fin thickness.
Acoustic Oscillations in Tube Bundles
In tube bundles, acoustic oscillations (standing waves) generally only occur in

the direction transverse to the tube axis (Fig. 4.84). If we describe the relevant
dimension of the flue gas duct as duct width B, the frequency of the standing waves
w tq
ξ l = 2.63 tl
0.4
Strouhal number [-] da
0.3
ξ l = 3.94
ξ l = 5.25
0.2
ξ l = 7.9
Plain tube
0.1 Finned tube
0.0
1 2 3 4
Transverse spacing ratio ξ q = t q /da [-]
Fig. 4.83 Strouhal number in tube bundles for staggered tube arrangement (Chen 1968)
is then
n
fn D cbundle I where n D 1; 2; 3; 4; : : : (4.204)
2B
expresses the number of half-waves over the duct width B (Fig. 4.85).
Since the speed of sound cbundle in tube bundles is somewhat reduced by the
tubes themselves (Blevins 1990), the speed of sound c determined for the fluid at
the relevant temperature must be corrected by the factor Vo 1.
c
cbundle D 1
(4.205)
.1 C Vo / 2
Vo is the ratio of the volume occupied by the tube bundle to the volume of the
empty duct, thus representing a kind of porosity.
Flow direction
Flow direction
da
l
tl
tq
Sound wave
Fig. 4.84 Sound waves excited by vortex shedding in a tube bundle
1/2 Wave
Displacement
mode
1/2 Wave
Pressure mode
Full wave
Displacement
mode
Full wave
Pressure mode
1 1/2 Waves
Displacement
mode
2Waves
0 20 40 60 80 100
Duct width [%]
Fig. 4.85 Sound waves in a duct
Gas Column Oscillations (Created by Vortex Shedding) in Transverse-Flow

Tube Bundles
The frequency of the vortices shed by the tubes can be calculated using the Strouhal
number S (Figs. 4.82 and 4.83).
w
f DS (4.206)
da
In Eq. (4.206), w is the velocity in the gap between the tubes.

If the vortex frequency matches a natural frequency fn of the fluid column,
resonance occurs—and under certain circumstances standing waves (sound waves)
can also be created, with considerable pressure amplitudes in the vicinity of the duct
wall. Outwardly, the gas-side sound waves can be felt in the form of the vibration or
the rumbling of the duct wall.
If we regard the course of the vortex frequency as being a function of the load
and we determine the natural frequencies of the gas column in a tube bundle duct,
states like those shown schematically in Fig. 4.86 may occur.
The vortex frequency f increases steadily along with the load. The natural
frequency of the gas column also increases slightly due to the increased gas
temperature caused by the load. In the case shown in this illustration, a resonance
can occur twice within the entire load range. The formation of a half-wave in the
partial-load range and of a full-wave near the 100 % load is possible.
Whether or not a noticeable standing wave forms in each case of resonance, or
the coupling of the vortex shedding is suppressed by the gas column oscillation
depending on the damping of the gas column oscillation in the tube bundle. Chen
gives us the following criterion for this:
2
Re tl da da
D (4.207)
S tl tq
where 2000, coupling of the gas column oscillation and of the vortex
shedding is suppressed.
Frequency [Hz]
B/4 B/4 B/4 B/4
2. Harmonic
(Full-wave) f2
1. Harmonic
(Half-wave) f1
p w
f=Sw
da
B
0 50 100
Load [%]
Fig. 4.86 Vortex frequency f and frequency of the gas column oscillation in a duct with tube
bundles
Yet another phenomenon can be observed with regard to the oscillation problem
in tube bundles.
Figure 4.87 again shows the curve of the vortex frequency f and the frequencies
of the possible acoustic oscillation of the gas column in the tube bundle of a steam
generator as a function of the load.
No 1st harmonic (half-wave) was apparent here, although a resonance would have
been detected at around 32 %—the half-wave had obviously been suppressed by the
damping of the gas column oscillation. When the load is further increased, a full
standing wave with the frequency of f2 is created at around 60 %. Under certain
conditions, vortex shedding may be controlled by the gas column oscillation. In a
more or less wide load range, vortex shedding occurs with the frequency of the
gas column oscillation—this leads to the so-called lock-in. If the load is further
increased, the resonance is broken and a new resonance may occur with the next
higher harmonic (the 1 1=2 wave in this case).
A criterion for this unstable behavior of vortex shedding caused by the sound
wave is given by Blevins (1990). If the sound pressure exceeds 140 dB when
resonance occurs, a “lock-in” may occur.
Acoustic oscillations created by vortex shedding do not simply cause unaccept-
able levels of noise, they can also lead to considerable mechanical damage—so it is
necessary to prevent resonance between the vortex shedding and the gas column
oscillation. A long-proven method here is the installation of “noise suppression
Frequency [Hz]
3. Harmonic f3
2. Harmonic f2
1. Harmonic
f1 f=Sw
da
0 32 50 60 88 100
Load [%]
Fig. 4.87 Vortex frequency f and frequency of the gas column oscillation in a duct with tube
bundles—lock in
plates”; these divide the heat exchanger into subducts in such a way that resonance
is prevented in all the subducts.
If we consider the example of the tube bundle heat exchanger with two tube
bundles (shown schematically in Fig. 4.86) and we assume that relationships exist
(as regards the frequencies) as shown in Fig. 4.86, then a half-wave may form at
partial load and a full-wave near the full load.
The half-wave must be suppressed by a separating plate. If the separating plate
is positioned in the center, a half-wave could still form (at a frequency of f2 ) in
each subduct with a width of B=2. With the separating plate arranged off-center, a
subduct with a width of Bpart > l=2 is created and a half-wave with a frequency of
between f1 and f2 could consequently form. The creation of standing waves—i.e.,
the resonance between the vortex shedding and gas column oscillation—can only
be prevented in this case by using two noise suppression plates.
Figure 4.88 shows one possible arrangement of these separating plates. The
plates should be arranged at intervals which are as irregular as possible. If
continuous sheeting is not possible, the noise suppression plates must extend about
500 mm into the intermediate gaps between the tube bundles.
If several tube bundles have varying arrangements and different tube diameters,
the necessary number of plates must be individually determined for each bundle.
When resonance occurs, the vortex frequency can be moved both up and down,
so a safety distance of at least 20 % (between the frequencies of f and fn ) should
therefore be observed when arranging noise suppression plates in the subducts.
Fig. 4.88 Vortex frequency f

and frequency of the gas
column oscillation in a duct
with tube bundles
0.35 B 0.37 B 0.28 B
B
Instability of Tubes in Tube Bundles
In the above observations, it was assumed that the individual tubes in a tube bundle
do not execute any significant oscillations. In principle, however, it is likely that a
fluid flowing around tubes or pipes can make them swing in oval trajectories. The
movement of the tubes then causes the flow field to change, altering the fluid forces
acting on the tube. If the energy applied by the fluid forces is greater than the energy
consumed by damping, this can lead to instability of the tube oscillation. The tube
will then start oscillating heavily, possibly causing damage within a very short time.
If the velocity w in the gap between the tubes reaches the critical value wcrit ,
there is a risk that tubes in the bundle could evince an unstable oscillatory behavior.
According to ASME (1998), the critical velocity can be determined as follows:

wcrit mR 2R a
Db (4.208)
fR da %da2
here
fR = natural frequency of the tube in Hertz (usually the lowest order);
R = damping factor of the tubes; as per Blevins (1990), a value of 0.008 to 0.002
can be set for a low-pressure gaseous fluid, where the lowest values represent a
rigidly bearing of the tubes and the higher values a non-rigidly bearing of the
tubes;
mR = mass per unit of length of the tube, including any additional mass such as
fins and a portion of the entrained fluid mass (added mass); the latter is almost
insignificant in gaseous fluids and can be assumed to possess approximately 2/3
of the tube volume.
The coefficient b and the exponent a were determined experimentally. In ASME
(1998), b D 4 and a D 0:5 are proposed as conservative values.
In Fig. 4.89, the dimensionless critical velocity is plotted as a function of
the dimensionless mass damping coefficient. The plotted points represent the
experimental results for different tube arrangements.
The actual tube arrangement, whether in-line, staggered or otherwise, does not
unduly influence the critical velocity. The natural frequency fR must be determined
for the bending velocity for a particular tube dimension and the corresponding
positioning of the tube:
12
EJ
fR D ai (4.209)
mR l4R
Here ai expresses a coefficient that corresponds to the tube positioning and the
harmonic number of the bending vibration, mR the mass per unit length of the tube
plus any added mass, lR the free length of tubing, and J the axial moment of inertia
for the tube cross-section.
102
Average values
Recommended
Unstable
Flow velocity w/(f da )
101
Stable
100
10-1 100 101 102 103
Attenuation coefficient 2m /( da2 )
Fig. 4.89 Stability diagram (the plotted points are measurement results for different tube arrange-
ments, (ASME 1998))
The problem of instability in tube bundles is very rare with horizontally arranged
tubes in gaseous fluids. The bearing of horizontal tubes must be done at relatively
short intervals to keep the deflection within limits. This problem does not exist with
vertical tubes. Tube lengths of up to 20 m are used nowadays in heat recovery boilers
arranged behind gas turbines and two-drum steam generators. In such cases, the
critical velocity may well be of the same order as the gas velocity occurring in such
plants, since the natural frequency of the tube bending oscillation is a function of
1=l2R .
Appropriate design measures must therefore be taken to ensure that when the
natural frequency of the tubes is increased, the critical flue gas velocity wcrit is
significantly higher than the maximum exhaust gas velocity during operation.
Figure 4.90 shows a typical tube instability reduction measure. The free tube
length is halved by means of an additional tube support, thus substantially increasing
the natural frequency of the tube. The problem of tube instability is much more
significant in fluids with far greater density (water, two-phase mixtures, etc.) than it
is in gases. More information on this can be found in Blevins (1990), at the end of
which comprehensive reading lists have been compiled.
Steam
Cyclone
Upper drum
Cyclone box
Feed water
lR /2
lR
Additional tube
support structure
Flue gas
lR /2
Lower drum
Fig. 4.90 Measures to reduce tube instability in a two-drum steam generator
4.8.4 Flue Gas Pressure Oscillations During Firing Process

Failure
The exhaust gases from furnaces were originally sucked off through the stack. With
small stack cross-sections, insufficient stack heights and increased pressure losses
in air preheaters, burners, heating surfaces, exhaust gas cleaning equipment (dust
filter, DeSOx - and DeNOx systems), etc., there is not enough stack draft to push the
air or exhaust gas through the facility.
Oil and gas firing can be designed in flue gas-proof manner and a forced-draft fan
is sufficient to push the air and the exhaust gases through the plant to the stack outlet.
Plants that are fired with coal or, more generally, with solids (such as garbage) do
not operate in flue gas-proof manner, mainly because of the ash removal and partly
because of the burners. So an induced draught fan is used in addition to the forced-
air fan—and this creates a slight negative pressure in the combustion chamber. And
there may also be other fans in the flue gas duct if there is a serious pressure loss in
the exhaust gas purification equipment.
If the furnace fails, this creates negative pressure in the combustion chamber—
and this pressure may even lead to total destruction (implosion), either by stopping
the flow (which would in itself suffice) or by superimposing the behavior of the
induced draught fan (assuming that one exists) on the actual stoppage procedure:
• The speed at which the fire (which itself has led to a considerable increase
in volume of the air-fuel flow) is extinguished at “Emergency shutdown”—as
a result of the sudden fuel supply shutdown through valves (in gas- or oil-
fired furnaces) and damper (in pulverized coal furnaces)—depends on the fuel
inventory of the combustion chamber. Extinguishing occurs very quickly in the
case of gas or oil firing, somewhat slower in pulverized coal firing and extremely
slow in grate or fluidized bed furnaces. An abrupt stoppage of a gas flow leads at
most to an overpressure (before the shut-off device) and negative pressure (after
the shut-off device) of
p D %wc (4.210)
with subsequent pressure oscillations.

• If the conveying volumetric flow of the induced draught fan does not precisely
track and adjust to this rapid change in volume, the induced draught fan may also
contribute to the internal pressure in the combustion chamber. The maximum
negative pressure that the induced draught fan can cause equates to the zero
delivery pressure.
In order to estimate the total maximum negative pressure, the negative pressure
caused by the stoppage of the flow and the zero delivery pressure of the induced
draught fans must be added together where necessary. These processes can be rela-
tively easily simulated using mass, energy, and momentum balance equations along
the air and flue gas path (one-dimensional) and the characteristics of the forced-draft
fan and the induced draught fan, including regulation and control (quasi-stationary).
It is especially important to ensure that in the momentum conservation law, the
acceleration/rate of change term is also simulated—a simplified calculation of the
pressure loss alone will not suffice. One model that is relatively easily implemented
with MATLAB Simulink is described in Leithner et al. (1979) and Leithner et al.
(1980a)—it also addresses the stresses and strains in the combustion chamber walls.
Even with today’s modern computers, a 3D simulation of the air and flue gas path
(including blowers and control elements) would require long computation times. So
the simplifications of the flow on a one-dimensional model and the quasi-stationary
performance characteristics of the blowers are necessary and practical, especially
since they provide us with sufficiently accurate results.
Chapter 5
Mineral Matter Transformation in Furnaces
O. Božić, R. Leithner, and M. Strelow
5.1 Slagging and Fouling Indicators and Other Simple

Prediction Procedures
Coal is a fossil fuel and differs from one mining region to another. Both the organic
and the inorganic (mineral) composition vary in the coals of various coalfields.
In principle, these facts also apply to biomass. The fraction of the incombustible
mineral components that accumulate as ash lies somewhere between 5 and 35 %
and even more. Ash characteristics have a significant influence on slagging and
consequently on the design of combustion chambers, because slagging severely
affects heat transfer, endangering the operation of the steam generator—so the
reduction or prevention of slagging in combustion chambers is of great economic
importance. Even today it is still difficult to predict the amount of slagging which
may occur in a new steam generator, or in one designed for one particular type
of coal, but which has to be converted to burn a different type of coal. And this
still holds true, even though studies have been carried out all over the world for
years now in numerous attempts to solve the problems ranging from changes in
mineral materials during coal combustion to slagging in combustion chambers—
see Rost and Ney (1956), Gumz et al. (1958), Kirsch (1965), Reichelt and Groß
(1966), Beising et al. (1972), Förtland (1958), Wall et al. (1965), Singer (1981),
O. Božić • R. Leithner () • M. Strelow

e-mail: r.leithner@tu-bs.de

460 5 Mineral Matter Transformation in Furnaces
Dunken (1981), Kautz and Zelkowski (1984), Huffman et al. (1981), Haynes and
Neville (1982), Brostow and Macip (1983), Bryers and Walchuk (1984), Koch
and Janke (1984), Raask (1985), ten Brink (1987), ten Brink et al. (1992a), ten
Brink et al. (1992b), ten Brink et al. (1992c), ten Brink et al. (1993a), ten Brink
et al. (1993b), ten Brink et al. (1994), ten Brink et al. (1997), Srinivasachar
et al. (1989a), Srinivasachar et al. (1990b), Srinivasachar et al. (1990a), Helble
et al. (1990), Frenzel et al. (1988), Srinivasachar and Boni (1989b), Winegartner
and Rhodes (1975), Brown (1986), Koschack (1998), Altman (1988), Wilemski
et al. (1991), Nash (1985), Boni et al. (1989). The results up until now, however,
have been generally empirical—and the knowledge about the slagging formation
processes—knowledge that would enable us to predict how slagging would occur in
changed conditions—is simply not available.
5.1.1 Oxidic Ash Analysis
The most commonly used method for determining the slagging tendency of ashes is
oxidic ash analysis. The properties of slag and fly ash in real combustion chambers,
however, differ significantly from those of ashes produced in the laboratory. And
the analysis does not show which ash constituents are derived from which minerals,
e.g., whether the SiO2 comes from quartz or clay. In the furnace, however, these two
minerals behave differently. It is therefore very questionable if the oxidic analysis
of the ash obtained in a laboratory can be effectively applied to real combustion
chambers. There are two ways to predict slagging tendency on the basis of oxidic
ash analyses:
– One commonly used option is the use of relationships and characteristics
(indicators, factors, and indices), of which there are more than 30. Only one index
containing the ratio of the key elements of an oxidic ash analysis is used to assess
the slagging tendency. Brösdorf (2000) gives an overview of 34 such indicators
and the inconsistency of their statements. This inconsistency is not surprising
when we use the -theorem as per Buckingham (1914), Wetzlers (1985) (or the
dimensional analysis according to Pawlowski (1971)) to determine the number
of dimensionless parameters (that describe the system) from the number of
influencing variables minus the number of basic dimensions. Even disregarding
many influences, this results in substantially more than one parameter—meaning
that the statement can only be correct if the non-addressed parameters are equal.
– The other option of assessing slagging tendency by means of the oxidic ash
analysis is the use of phase diagrams (PDs) (Levin et al. 1964, 1975). These are
often created in the form of a three-phase triangle diagram. Numerous analyses
have shown that SiO2 and Al2 O3 often make up more than 2/3 of all the oxides
present in the ash. The third most common component of the ash in European
and South African coals is Fe2 O3 . This is why we very often find this as a third
component in the PD. A high SiO2 and Al2 O3 content in ash indicates a high
viscosity of the slag and a high melting temperature. A high Fe2 O3 content is the
5.1 Slagging and Fouling Indicators and Other Simple Prediction Procedures 461
Fe 2
3
2O
O3
Al 2
Fe 2
l
Al 2
3
2+ A
2O
2
+F
SiO
2
SiO
O3
O3
O3
Al
SiO
eO
Zinzen Altmann Scheier Rankin
CaO + MgO + SO3+ Rest CaO + MgO + SO3 FeO CaO
Fig. 5.1 Illustration of some simple ternary diagrams
reason for low viscosity and a low melting point of the slag. Minerals with CaO
have the same effect as Fe2 O3 , although it is not as pronounced. The slagging
tendency increases as the characteristic point for the ash is shifted in the direction
of CaO and/or Fe2 O3 in the phase diagram. A rating like this mainly indicates
a trend, but it is not precise enough to determine the process of slagging in coal
combustion in the furnace. Some of the main ternary diagrams for determining
slagging tendency are summarized in Fig. 5.1.
5.1.2 Ash Melting Behavior
A further method for predicting slagging is the determination of ash melting

behavior. This is well documented and standardized in several national standards,
such as DIN 51730 (2007), MO3-012 (France, 1945), D1857 (USA, 1968), and
the British standard (1970). According to DIN 51730 (2007), the initial softening,
fusing, and flow temperatures in the ash sample body are determined using a Leitz
heating microscope. Ash melting behavior approximates the combustion process
very poorly—so the results are correspondingly less relevant. Nevertheless, they
are often used to make an initial prediction for the slagging tendency of a coal.
These temperatures are also used as a very simple adhesion criterion when a particle
contacts a wall.
5.1.3 Other Analysis Methods
Three other analysis methods for predicting slagging tendency are

1. determination of ash viscosity (Raask 1985),
2. determination of the sintering point (Raask 1985), and
3. drop tube reactor studies (Koschack 1998) (drop tube reactor = heated tube in
which fuel particles fall down and undergo reactions like in a furnace for fuel
characterization by analyzing gases and the rest of the particle at different heights
and therefore different reaction time).
All these methods referred to in Sects. 5.1.1 to 5.1.3 recreate the combustion
process very inaccurately—they include neither the conversion process of the coal
minerals in the combustion chamber nor the burner and combustion chamber
dimensions. So it is not surprising that these methods only provide coarse and
often inaccurate statements about the risk of slagging, etc., neither do they allow
the derivation of any methods for the design of burners and combustion chambers.
Some research methods applied in the fields of physical chemistry, technical
physics, mineralogy, and metallurgy have proven to be very useful in investigating
the conversion of coal minerals to ash and slag accretions. Božić (2002) provides
a list of such methods, like TGA/DTA, X-ray powder diffractometry (XRD),
Moessbauer spectroscopy, and others. In combination with mathematical modeling
methods, these studies enable an assessment of slagging tendency. Both the coal
minerals and burner and combustion chamber geometries flow into this assessment,
enabling conclusions to be drawn about the influence of these parameters.
5.1.4 Calculation of Mineral Matter Content Based on Oxide

(Ash) Analysis and Qualitative Mineral Matter
Information
The knowledge of the distribution of the minerals in the raw coal represents the
starting information needed for the simulation of the mineral matter transformation
using CFD. The combination of oxide analysis and qualitative investigation of raw
minerals contained in coal makes it possible to reflect the actual mineral content to
a good approximation by balancing the atomic elements of oxide analysis and raw
minerals. The origin of this approach emanates from the earth sciences where the
knowledge of the mineral composition is essential for the classification of rock or
for the investigation of rock-forming processes. The efforts to develop alternative
methods for determining the mineral fractions were therefore much more intense
research in mineralogy and petrology than in the coal science. There numerical
methods have been developed that are based on the setting up and solving of
equation systems in which quantitative elemental analyses were combined with
qualitative mineral analyses and further assumptions. Examples are represented
by the calculation approaches of Klika et al. (1988), Paktunc (1998), Rosen and
Abbyasov (2003), or Posch and Kurz (2007). The following mathematical procedure
was developed based on these approaches.
The distribution of oxides Yioxide determined from the oxide analysis is essentially
required where is:
X
n
Yioxide D 1 (5.1)
iD1
The oxides each consist of the mass fraction of the characteristic element
iE;oxide
and the oxygen content
iO2;oxide :

iE;oxide C
iO2;oxide D 1 (5.2)
Table 5.1 Mass fraction of Charact.

characteristic elements of the
i Oxide element E
iE;oxide
iO2;oxide
respective oxides determined
in an oxide analysis 1 Al2 O3 Al 0:529 0:471
2 BaO Ba 0:896 0:104
3 CaO Ca 0:715 0:285
4 Fe2 O3 Fe 0:699 0:301
5 K2 O K 0:830 0:170
6 MgO Mg 0:603 0:397
7 MnO Mn 0:774 0:226
8 Na2 O Na 0:742 0:258
9 SiO2 Si 0:467 0:533
10 TiO2 Ti 0:599 0:401
11 SO3 S 0:400 0:600
12 P2 O5 P 0:436 0:564
Table 5.1 shows the elements determined in an oxide analysis. For the further
calculation, it is necessary to determine the fraction of the characteristic element in
the oxide analysis:
YiE;oxide D
iE;oxide Yioxide (5.3)
In addition to the oxide analysis the minerals contained in the raw coal (raw
minerals) must be known to calculate the mineral content YjMin . In a number of m
minerals the following equation applies:
X
m
YjMin D 1 (5.4)
jD1
The mass fractions of the chemical elements of the raw minerals, which appear
as characteristic minerals in the oxide analysis, must also be determined. The
proportion of an element i in raw mineral j can be calculated according:
mEi

i;jE;Min D (5.5)
mMin
j
where mMin
j is the overall mass of the raw mineral j. The mass fraction can be
calculated from the empirical formula of the mineral and the atomic masses of the
chemical elements.
It should be noted that the raw minerals may include further chemical elements
that are not formed in the oxide analysis. These are mainly hydrogen and carbon.
A calculation of their contents is not necessary for the determination of the raw
mineral fractions.
As the oxides will be directly built from the raw minerals each element of raw
minerals can be directly assigned to the corresponding element of the oxide analysis.
For m raw minerals the correspondent oxide can be calculated by:
m
X
YiE;oxid D
i;jE;Min YjMin (5.6)
jD1
For n elements of the oxide analysis this results in the following system of
equations from which the raw mineral fractions can be determined:
Y1E;Oxide D
1;1
E;Min
Y1Min C
1;2
E;Min
Y2Min C : : : C
1;m
E;Min
YmMin
::
:
E;Min E;Min
YnE;Oxide D
n;1 Y1Min C
n;2 Y2Min C : : : C
n;m
E;Min
YmMin (5.7)
For an unequal number of chemical elements in the raw minerals and in the
oxide analysis an under- or over-determined system of equations appears that has
to be converted into an identifiable system of equations by further inputs. This can
be achieved by addition of other minerals (over-determined system of equations), or
by specifications for single raw minerals (under-determined system of equations).
To determine the calculation error, the specific raw mineral distribution will be
converted into the equivalent oxide analysis again and will be compared to the
measured oxide analysis. A detailed description of this approach is given in Strelow
(2013).
5.1.5 Determining of the Overall Mineral Fraction in the Raw

Coal
For the simulation of coal combustion, the portion of mineral matter in the coal
must be specified as a boundary condition. The specification is usually based on
the determination of the ash content in coal according to standard DIN 51719. The
coal is oxidized at temperatures up to 815 ı C under an air atmosphere. Under this
condition much of the minerals have already completed a conversion processes. For
example, the release of crystallization water or the decomposition of carbonates
with release of CO2 leads to a weight reduction of the overall weight of mineral
matter. On the other side also an increasing of weight can occur, for example, in the
presence of wustite which will oxidate to hematite
So the ash content will not correctly reflect the content of raw minerals in the
coal. The over- or underestimation of the ash content has a direct impact on the
amount of combustible substances in the coal and thus has an influence on the
simulation, not only on the mass/species balance but also on the energy balance.
Under the assumption that the ash produced according to (DIN 51719 1997) only

consists of oxides, the overall raw mineral fraction of the coal YMIN can be calculated
as follows based on the ash content A (determined according to DIN 51719) and
the content of the characteristic elements of the oxide analysis and raw minerals
described above:
0 0 111
X
m
E;Min
B n B Yi;j CC
BX B jD1 CC
B B CC
YMIN D YA B B E;oxide CC (5.8)
B B CC
@ iD1 @
i AA
where
E;Min
Yi;j D
i;jE;Min YjMin (5.9)
and
iE;oxide according to Eq. (5.2).
Although sulphatic minerals such as anhydrite have not yet decomposed at an
ashing temperature of 815 ı C, this has no influences on the result, since the sulfur
content will be converted to the SO3 -fraction of the oxide analysis and is thus
considered for conversion to total mineral substance.
Example of Use
Table 5.2 shows the results of ultimate, proximate, and oxide analysis of an Amer-
ican bituminous coal (Pittsburgh). In addition, the raw minerals were determined
using an automated scanning electron microscopy (CCSEM). Using of the described
calculation approach leads to the results shown in Table 5.3. Differences occur due
to different proportions of elements in the oxide analysis and the analysis CCSEM
and the non-exact solvability of the equation system.
Using equation (5.8) the overall fraction of mineral content in the raw coal is
given by

YMIN;SK D YA;SK 1:065
D 12:34 1:065
D 13:14 (5.10)
The proportion of mineral substance is thus more than determined by the

proximate analysis ash content of 12.34 %.
Table 5.2 Results of Proximate analysis

proximate, ultimate, and
oxide analysis of American Moisture raw Mass-% 2:31
bituminous coal (Pittsburgh) Volatiles raw Mass-% 32:05
(Scheffknecht et al. 2012) Ash raw Mass-% 12:34
Calorific value MJ/kg 28:78
Ultimate analysis (dried ash free)
Carbon (C) Mass-% 85:23
Hydrogen (combutable matter) (H) Mass-% 5:59
Nitrogen (N) Mass-% 1:64
Sulfur (S) Mass-% 1:14
Others Mass-% 6:40
Oxide analysis
Al2 O3 Mass-% 29:08
CaO Mass-% 1:00
Fe2 O3 Mass-% 4:55
K2 O Mass-% 2:55
MgO Mass-% 0:92
Na2 O Mass-% 0:29
SiO2 Mass-% 59:21
TiO2 Mass-% 1:50
SO3 Mass-% 0:79
P2 O5 Mass-% 0:11
Table 5.3 CCSEM-analysis of Pittsburgh bituminous coal and calculated raw mineral content
(Scheffknecht et al. 2012; Strelow 2013)
Mass fraction in
Mineral CCSEM Calculation
Si-rich (SiO2 ) 2.8
Quartz SiO2 13.7 15.39
Montmorillonite .Na0:75 Ca0:25 /0:33 .Al0:75 ; Mg0:25 /2 2.9 5.13
Œ.OH/2 Si4 O10 4H2 O
Kaolinite Al4 Si4 O10 .OH/8 33.8 35.92
K-Al-Silicate KAl2 Œ..OH/0:75 F0:25 /2 jAlSi3 O10 22.0 15.39
(Muscovite) .Mg0:3 Fe0:6 Al0:1 /6 .Si0:75 Al0:25 /4 0.8 6.16
Fe-Al-Silicate
(Chlorid) O10 .OH/8
Pyrite FeS2 2.5 0.51
Others 3.6
Not classified 17.9 20.68
Sum 100 100
5.2 Overview of Simulation Models for Combustion Chamber Slagging 467
5.2 Overview of Simulation Models for Combustion

Chamber Slagging
The simulation models can be divided into two groups, depending on the nature of
the mathematical algorithms used:
– Simulation models that use approximated algebraic expressions or multi-
parameter correlation analyses
– Simulation models that use discrete methods like finite differences (FDM), finite
volumes (FVM), finite elements (FEM), etc., to solve mass, material, momentum,
and energy balances (including transport, physical and chemical transformations,
etc.) and are similar to those used in the aerospace, turbo-engine, piston engine,
automotive, and process engineering industries, where they are termed CFD or
Computational Fluid Dynamics models.
Programs from the fields of physical chemistry, technical physics, geochemistry,
mineralogy, and metallurgy are both interesting and important—they are not,
however, directly applicable. The phenomenon of slagging encroaches on every one
of these fields.
5.2.1 Simulation Models with Approximated Algebraic

Expressions
One typical representative of this model group is the BASIC program. Altman
(1988) incorporated the most important research results and experiences of numer-
ous scientists into this program. It is designed for practical users who have no
detailed IT knowledge. Altmann implemented this program using new statistical
methods; the system combines the specific characteristics of different types of
combustion chambers with the coal and ash particle characteristics. For each type of
combustion chamber, the program calculates whether or not it is optimally designed
with regard to coal combustion—and an assessment of slagging tendency is carried
out. The results provided by BASIC are the most acceptable that could be attained
in the 1980s—at the same time, however, the calculation method also reveals the
program’s limits. If we use characteristic indicators, factors, and indices for a whole
range of thermal and chemical properties, we only obtain averages; no detailed
results about slagging can be expected. And it is also possible that the wrong
conclusions will be drawn if the values of the combustion chamber, burner geometry,
mode of operation, or coal deviate too much from previous empirical values. The
program is well-tailored to the characteristics of brown coal from Eastern Germany.
The computer program DEPOSIT (Frenzel et al. 1988) uses a multi-parameter
correlation analysis based on experimental data to determine the relationship
between combustion chamber conditions, ash composition, and slagging tendency.
The program determines typical slagging indicators, evaluates the results, and
provides a graphical analysis. The limits of this program are rooted in its experi-
mental basis; it would have to be extended to enable the results to be transferred to
other plant and coal types. The current DEPOSIT version can only predict trends.
The PARTICLE program (Nusser 1985) attempts to classify the slagging process
by observing a glowing ash particle of 100 m diameter moving through the flue gas
boundary layer right up to the combustion chamber surface. With the Runge–Kutta
method the heat balance for this ash particle is solved. A balance like this is created
(and the temperature calculated) for each different trajectory of the ash particle in
the vicinity of the combustion chamber walls. PARTICLE’s solution possibilities lie
between the above model types, so no detailed results on the slagging process can
be expected from this program either. A number of similar programs that emerged
in the 1980s corresponded to the then state of development in the field, but they do
not deliver satisfactory results for today’s requirements.
5.2.2 Simulation Models with Discrete Methods—CFD Flow

Simulation
With simulation models that use the FDM, FVM, or FEM methods, it is basically
possible to simulate the slagging process for the planned or actual geometry of the
combustion chamber.
A large number of commercial programs suitable for the simulation of power sta-
tion combustion chambers did emerge on the international stage, although some of
these have meanwhile disappeared from the market. Frequently used packages based
on the finite volume method (FVM) are: ANSYS-FLUENT, PHOENICS, STAR
CD, TRIO-3D, FLOW-3D, FIRE, FASTEST, TASCflow, BANFF, GLACIER, and
the public domain programs OPENFOAM with PARAVIEW as a post-processing
program and SATURNE. OPENFOAM does not, however, contain any burn-up
and/or mineral matter transformation models. FEM-based software packages such
as FLOTRAN, N3S, ESTET, and FIDAP are also available on the market. These are
well suited for the calculation of material strength analyses and heat transfer, but less
suited to problems that are associated with combustion processes. Some of these
like ANSYS-FLUENT, ANSYS-CFX, and STAR CD are focused on combustion
and power station engineering and are used in several university institutes and
throughout the industry in Germany.
In contrast, four technical universities have developed their own specialized
programs for power station combustion chambers:
– FLOREAN at the Technical University of Braunschweig (Institute of Energy
and Process Systems Engineering), (Müller 1992), (Müller 1994), (Leithner
and Müller 1987), (Leithner and Müller 1991b), (Vonderbank 1994), (Vockrodt
1994), (Schiller 1999), (Fischer 1998), and (Päuker 2001)
– LORA at the Ruhr University in Bochum (Institute of Energy Systems and
Energy Process Engineering) (Kremer et al. 1998)
– AIOLOS at the University of Stuttgart (Institute of Combustion and Power Plant

Technology) and
– ESTOS at the TU Darmstadt (Department of Energy Systems and Technology)
(Epple and Krohmer 2005c).
A comparison of the characteristics of these programs can be found in Päuker
(2001); their developers have, however, limited the programs to flow and combus-
tion simulations, meaning that the coal minerals are treated as inert substances.
This is why the programs alone are only suitable for the simulation of slagging and
fouling to a limited degree. What they can do is to calculate particle trajectories and
use softening, melting, and/or flow temperatures as adhesion criteria, e.g., according
to DIN 51730 (2007). The programs only actually provide data that are required
for slagging calculations, such as temperature, velocity, and concentration fields.
Combustion chamber slagging can only be calculated if these programs are used
together with mineral matter transformation models.
Programs for Calculating the Thermo-Chemical and Physical Properties of
Pure Substances and Mixtures
ASPEN PLUS is a complex, multi-purpose program from the chemical industry.
In addition to containing the physical, transport, and thermodynamic properties of
pure substances and mixtures in all aggregate states, it also includes the so- called
reactor models that are also able to address simple flow models. The implemented
minerals database is too incomplete, however, for calculating slagging-relevant
chemical processes; and ASPEN PLUS only allows calculations of equilibrium
states.
TAPP 2.2 is more a database than a program for sophisticated calculations.
Although data on all the physical states of approximately 17000 components and
mixtures is available, plus phase diagrams of over 1500 metals, oxides, and halides.
TAPP 2.2. is lacking in terms of what might be relevant for slagging research. The
available phase diagrams representations are only a rough guide and mainly in 2D
(binary mixtures as functions of temperature and equilibrium states).
EQUITHERM is a database and a program for thermodynamic calculations
developed by (Barin 1993). The program can only calculate processes in chemical
systems that are in a state of equilibrium, using the principle of the minimization of
Gibbs energy. The calculation options of EQUITHERM are limited to connections
between substances with ideal behavior (mainly solid–solid or solid-phase–gas-
phase reactions).
CHEMSAGE 4.0 is the third generation of the SOLGAMIX program for
thermodynamic calculations, one which is well-known among chemists (Eriksson
and Hack 1990). The basis for these calculations (referred to by the authors as
thermo-chemical modeling) is to minimize the Gibbs energy of the total system
for a combination of the phases involved in the process (Starke et al. 2000a; Starke
and Mayer 2000b). CHEMSAGE 4.0 was developed for the calculation of complex,
heterogeneous, chemical systems. In contrast to EQUITHERM, this program allows
the modeling of non-ideal mixed phases such as liquid slag, liquid sulfates, and solid
oxide solutions.
FACTSAGE is a further development of CHEMSAGE.

Geo-CALC (PTXA) is an extremely user-oriented program. It was basically
developed to determine phase diagrams in geochemistry. From the phase diagrams,
it can determine the parameters in a state of equilibrium for any combination of
pressure and temperature and for typical mixtures of minerals and liquids (CO2 -
H2 O).
PERPLEX is a powerful multiphase diagram generator that enables the gen-
eration of very complex phase diagrams. The program creates diagrams with
thermodynamic data which it obtains from calorimetric measurements or from
experimental data on the equilibrium states of minerals. The thermodynamic data
of two databases Berman (1988) and Bucher and Frey (1994), both well-known
in the petrology world, are incorporated into the program. Other programs used in
geological petrology are SUPCRT92, PTPATH, and THERMO.
Combined Simulation Packages for Slagging Prediction
CHEMSAGE has been used at the TU Freiberg for the thermodynamic modeling
of carbonic slag systems (Starke et al. 2000a; Starke and Mayer 2000b). Besides
the CHEMSAGE database, access to the following database systems was also
realized:
– SGTE Pure Substance Database (ver. ’96)
– SGTE Solution Database (Distribution GTT, 1964)
– FACT Thermodynamic Database
– NIST (National Institute for Standard and Technology (USA)).
In the calculations (which are referred to as real phase modeling), the interactions
occurring between the solid and liquid phases and the deviation from the equilibrium
state were addressed by introducing activity coefficients.
The transient numerical simulation of the slag film in the pressurized pulverized
coal combustion experimental plant (PPCC) was carried out at the Institute of Heat
Transfer and Air Conditioning Technology of the RWTH in Aachen, Germany
(Hecken et al. 1999). Various mathematical models were developed and incorpo-
rated into the CFD program ANSYS-FLUENT. The objectives of the simulation
were:
– calculation of the characteristic quantities of the slag film: local velocities, local
slag film thickness, local temperatures, phase change (liquid/solid)
– a rough description of the slag film behavior under different operating conditions.
Pulverized coal combustion was simulated by steady-state gas-phase calculation
(Euler method) and Lagrangian particle tracking, with simultaneous simulation of
pyrolysis and burn-up. The slag film on the wall was assumed to be transient and
two-phase (solid/liquid) for the calculation.
Another way to predict slagging in steam generators was discovered at the TU

Dresden (Bernstein et al. 1999). This calculation procedure was carried out in
three steps—firstly, a combustion chamber simulation was used to determine the
velocity, temperature, and concentration fields in the gas phase; in the second step,
the particle trajectories were determined, with the relevant temperatures, velocities,
residence times, pyrolysis, combustion behavior, etc. The third step was the
calculation of the mass concentrations of the ash particles in the vicinity of the walls
and installed fixtures (location-dependent) by means of the numerical simulation of
the conditions in the combustion chamber. This simulation was performed with the
ANSYS-FLUENT program system. A slagging probability value was developed
from the result of numerically determined physical parameters being coupled with
thermo-chemical equilibrium calculations. This locally specific slagging probability
is a combination of probability functions for three basic influences (criteria):
– particle temperature
– mass concentration of the particles
– mass concentration of the oxygen in the gaseous phase, representing the reaction
conditions.
The thermo-chemical equilibrium calculations were performed with the CHEM-
SAGE program. These calculations enabled the melting behavior of the ash to be
addressed and incorporated into the determination of the probability functions for
the temperature. The calculation procedure for predicting the slagging probability
was tested by means of the combustion chamber simulation of an 800 MWel thermal
power unit. The method was validated by means of measurements of the original
plant (sonic pyrometry), laboratory studies of the ashes of the fuel in question, and
drop tube tests.
The “Reaction Engineering International Company” of Salt Lake City, Utah,
USA, is currently developing its GLACIER software package (Bockelie et al. 1998).
This program can simulate various industrial processes with complete coupling of
the flow (CFD) and heat transfer by convection as well as radiation, while at the
same time addressing a variety of reaction procedures. For complex 3D geometries
(e.g., ovens, combustion chambers, and furnaces), the GLACIER program can
calculate the following:
– the multiphase flows involving gas mixtures, dispersed droplets and particles,
with complete coupling of the mass, momentum, and energy balances
– the extremely varied reaction processes in the evaporation of liquids, in coal
combustion (drying, pyrolysis, and carbon combustion) and other reactions in
heterogeneous particles
– particle trajectories, concentrations of solids, particle deposition on the reactor
walls and slagging (limited to iron oxides and iron sulfides), plus
– the mixture and reaction of several fuels.
The reaction kinetics of pyrite decomposition are also integrated into the
program, as part of a technical study carried out in collaboration with the “University
of Utah,” USA. The formation of deposits of the pyrite decomposition products and
their influence on the corrosion process in a combustion chamber were calculated
and validated.
However, these programs lack the detailed, transient conversion of all the
minerals involved—and this conversion is often insufficiently described through the
equilibrium state. In addition, the description of wall adhesion and the processes in
the slag layer on the wall are either totally missing, or only some of these aspects
have been realized.
5.3 Modeling Mineral Matter Transformation
5.3.1 Coal and Mineral Properties
Raw coal is formed as natural matter from plant residues. With a view to com-
bustion, we can divide the substance of the coal into combustible and inert matter
(water, inorganic matter). In organic matter, we differ between the following
macerals:
• Hard coal: vitrinite, exinite (liptinite), inertinite (includes micrinite, semifusinite,
fusinite, sclerotonite)
• Brown coal: humite, liptinite, inertinite
and mixtures thereof. These macerals can themselves be further subdivided, but
this is irrelevant for the modeling method presented here. Water is bound in the coal
in the form of coarse and hygroscopic moisture. In raw lignite, the moisture content
can attain a weight percentage of around 60 % and up to 20 % after combined drying
and pulverizing. Inorganic material is contained in the coal in the form of mineral
grains (discrete form), amorphous phases, organically bound cations (Na, K, Mg,
Ca, St, Ba, and others) and cations that are dissolved in the water (hygroscopic
moisture) in the capillaries and pores of coal particles. In pulverized coal firing,
coal is milled and dried at the same time. Here the particle size is usually less than 1
mm. In the case of hard coal, the general rule is that the residue on the 0.09 mm sieve
should correspond to the volatile content—both in percent. The resulting, irregularly
shaped coal particles can have the following compositions (Kirsch 1965):
• mineral-free coal, which still contains submicroscopic deposits of clay minerals
• grains of one mineral type
• grains formed from the intergrowths of two or more minerals
• coal-mineral intergrowths with either one (uncommon) or several types of
minerals (common).
5.3 Modeling Mineral Matter Transformation 473
The following types of minerals are found in the coal and form its main
constituent: silicates (mainly clays), carbonates, sulfides, oxides, and phosphates.
A detailed overview of the minerals that are found in typical German hard coal and
brown coal is given in Božić (2002). Depending on when the mineral deposits of
coal have been created, we differ between:
• Detrital minerals that have been transported by wind and water during the early
stages of carbon formation. These minerals are typically bound to the carbon
substance—they contain silicates as their main component (usually clays and
quartz).
• Syngenetic minerals and inorganic components in an organic bond, formed
through carbonization and sedimentation at the same time as the coal. These
mineral structures are composed of carbonates, sulfides, and some oxides and
phosphates.
• Epigenetic minerals and inorganic components that have entered the coal after
the solidification of the coal in cracks and crevices developed later (second phase
of coal formation).
Depending on the origin of the coal, the composition and the fractions of organic
and inorganic components may differ significantly (also see Fig. 5.2). A comparison
between German hard and brown coals shows the following.
The lignite has a much larger inert fraction, especially water. Substantial fractions
(up to 70 %) of the inorganic material in brown coals are bound to the organic
coal material. The brown coals have more carbonates, sulfides/sulfates, sulfur, and
metallic elements (K, Na, Fe, etc.) which occur as cations of carboxyl groups.
Brown coals have a higher oxygen level. Organically bound inorganic cations bind
three quarters of the oxygen contained in the coal structure. Approximately a quarter
of the oxygen is directly bonded to the carboxyl groups.
Hard coals, on the other hand, have more deposited mineral grains. A comparison
of the mineral composition shows much more quartz and silicates in hard coals.
5.3.2 The Basics of Mineral Matter Transformation Modeling
In mineral matter transformation in the combustion chamber, numerous physico-

chemical processes may take place (Fig. 5.3), such as chemical reactions, diffusion,
decomposition, melting, crystallization or solidification due to glass formation, or
recrystallization. Considered individually, all these processes can be described by
using a general conversion equation (species balance):
1;E E1 C 2;E E2 C : : : CONVERSION ! 1;P P1 C 2;P P2 C : : : (5.11)
In the calculation of transient processes within small particles (diameter in the

micrometer range), it is appropriate to express the material and mass changes by
means of relative ratios. From Eq. (5.11) we obtain the species and mass balance
Host rock
Mined coal
(mountains)
Treated coal
Ballast Combustible
substance
Minerals Water Solid

Volatiles
substance
(coke)
Organic sulfur
Precipitated Organically-
inorganic matter Humic acids
bound
in the coal inorganic
constituents Montan acids
of coal
(Ca, Mg, Na, Al, ...) Resin acids
Minerals
Quartz
Silicates - Island and group silicates
Oxides (e.g. olivine, gehlenite)
- Chain and ring silicates
(piroxene, wollastonite)
Sulfides - Phyllosilicates
(kaolinite, muscovite, illite)
- Framework silicates
Sulfates (feldspar, leucite, zeolite)
Carbonates
Phosphates
other ...
Fig. 5.2 Coal structure
in mass fractions Yi from educts (reactants) with Yi;E D i;E Ei and products with
Yj;P D j;P Pj :
X
n X
k
Yi;E CONVERSION ! Yj;P (5.12)
iD1 jD1
Sintering
Volume Grain boundary

Viscose flow diffusion diffusion
TRAMIK Vitrification
Molecular
Amorphous Metamorphosis Solid gas diffusion
material diffusion Configural
diffusion
Recrystallization
Diffusion in Knudsen
porous Diffusion
Mineral solids
transformation Diffusion Surface
diffusion
Oxidation (Vollmer diff.)
Chemical
reactions Reduction (C, H, S, Cl)
Crystals Melting/ Recrystallization

dissolving
Glass formation/
solid-amorphous
Evaporation Condensation
(liquid)
Decomposition Sublimation
Dissociation
Thermodynamic modeling
Fig. 5.3 Processes in mineral matter transformation
For each component in the process, the temporal mass change is defined in
relation to the initial mass of all reactants. Here the following applies:
Mass fraction:

mi ./ T; "P ;
Yi D D Xi (5.13)
m0 0
Volume fraction:
Vi ./
Xi D (5.14)
V0
The general process in Eq. (5.11) can describe the conversion of different chem-
ical substances (chemical reaction) or of different physical states (e.g., vitrification)
of the same chemical substances. A general, transient conversion model can be
established in the form of Eq. (5.15), irrespective of the type of process (Tanaka
1995):
dX
D Kf .X/ (5.15)
d
The conversion constant K can be expressed as a fit function of the following

independent variables: heating rate ˇt , temperature T, partial pressures pO2 , pH2 O ,
and the kinetic Arrhenius parameters, frequency factor k0 , and activation energy EA :
K D f1 .ˇt /f2 .k0 ; EA ; T/f3 . pO2 /f4 . pH2 O / (5.16)
K is generally dependent on grain size, porosity, and other influencing factors—

the changes in these during the studies can only be traced in limited fashion. This
is why these influencing factors in the derived fit functions must be regarded as
being constant within a defined region of validity. In the factors or functions f1 to
f4 , these constant variables can appear individually, depending on the type of multi-
correlation analysis used. Any ill-considered use of this fit function, however, can
lead to serious miscalculations.
In homogeneous gas reactions, the reaction rate essentially depends on the
composition, the temperature, and the concentration of the flue gas components. In
forward and reverse reactions in gas mixtures, the rates of the component elements
involved are either equal or differ only slightly (e.g., when ionization and plasma
effects are involved). Solid matter reactions differ considerably from gas reactions—
they only occur in one direction. The original reactants can only be reproduced
by changing the conversion type. Heterogeneous solid-gas reactions in which
reverse reactions are possible are in a class of their own—but a hysteresis effect
is created. This effect is caused by different porosity and factors which influence the
various reaction directions—these factors are difficult to detect. Forward and reverse
reactions are therefore often regarded as being independent steps and are calculated
by means of different fit functions.
The influence of the heating rate on the reaction rate was determined by
examining the TGA/DTA measurements (Thermogravimetric Analysis, Differential
Thermal Analysis). The influence of the heating rate on the function K is addressed
by the function f1 .ˇt / (see Eq. (5.17)):
(
TiC1 Ti
ˇt D
>0 ; f1 .ˇt / D f .ˇt /
f1 .ˇt / D (5.17)
ˇt 0 ; f1 .ˇt / D 1
If only data for a specific measuring range are known for the heating rate ˇt;0
(from measurements or from relevant literature)—e.g., ˇt < 100 K/s—the function
f1 .ˇt / can be estimated by means of:
ˇt
f1 .ˇt / D f1 .ˇt;0 / (5.18)
ˇt;0
During cooling below the softening temperature, i.e., if ˇt < 0, the following
applies:
f1 .ˇt / D 1:0 (5.19)

For simple conversion models, the Euler (single-step method) was used (Atkin-
son et al. 1996).
dX
X. C / D X./ C (5.20)
d
The adaptive step size is determined by means of the conversion constant K
and an attenuation coefficient (this is important for the stability of the calculation):
1
D (5.21)
fDa K
In order to optimize the calculation time, is limited both upwards and
downwards.
min max (5.22)
This method for the determination of X or Y addresses the influence of changing

gas temperatures.
A series of real mineral matter transformations was investigated at the Institute
of Physical and Theoretical Chemistry (IPTC), Braunschweig Technical University
(Kipp and Becker 1999, 2000a,b). Models from Table 5.4 were used for the
simulation of the measurements.
We use the term “simple models” to designate those in which a particular
physical process or chemical reaction is dominant and in which one of the first
ten available models is sufficient to describe them (Table 5.4). Completely different
Table 5.4 Models of mineral matter transformation (Božić 2002)

Symbol Process f .X/
R1 1D phase boundary reaction model 1.0
R2 2D PBC 2.1 X/1=2
R3 3D PBC 3.1 X/2=3
D1 1D diffusion 1=2X
D2 2D diffusion 1= ln.1 X/
D3 3D diffusion Jander type 3.1 X/2=3 =f2Œ1 .1 X/1=3 g
D4 3D diffusion Ginstling-Brounsthein type 3=.2.1 X/1=3 1/
Œ1 C .z 1/X1=3 .1 X/1=3
D5 3D diffusion Carter type z D VP =VA
Œ1 C .z 1/X1=3 .1 X/
An Nucleation and growth n.1 X/Œ ln.1 X/.n1/=n
JMAK models (0.5 < n < 4)
Fn Formal kinetics of nth order .1 X/n
B1 Autocatalytic activation X.1 X/
Prout–Tompkins type
SCM Shrinking-Core model See Božić (2002)
SCGM Shrinking-Core-Grain model See Božić (2002)
processes can be described with a model selected from this set of equations. For
example, we can use the R3 model to describe chemical reactions in mineral
particles if the core (not yet reactive) is not porous, but its shell of products, on
the other hand, is extremely porous. In this case, the resistance to gas diffusion
is negligible. In cases of evaporation, sublimation, or dissolution, the same model
can be used, but with a different conversion coefficient K. For the description of
a heterogeneous chemical reaction, a formal kinetics model Fn of the nth order
can be used. Fn represents an equation form that is based on the analogy to the
equations for chemical reactions in the gas state. The model An for nucleation and
growth (Johnson–Mehl–Avrami–Kolmogorov type) can describe different processes
of crystallization, recrystallization, and decomposition. In the case of the D1 model,
we can describe the intergrowth of two mineral phases in one particle caused by
the diffusion of solids. The models D3-D5 describe the diffusion of solids in binary
mixtures of compressed powder (see Figs. 5.4 and 5.5).
We use the term “complex processes” when several physical and chemical
processes take place simultaneously, e.g., one of the diffusion types (gas and/or
Knudsen diffusion) and a chemical reaction. The Shrinking Core Model (SCM) is
suitable for such cases (Smooth 1993). One important prerequisite for using a model
like this is that the mineral cores (reactants) are non-porous. The mineral sheath
which contains the products can be porous. See Fig. 5.4.
PBC model R3 SCM model-basic form

Gas boundary layer Porous product layer
(shell) Gas boundary layer
C2 C2 C2
Core Core Core
C 2(g) C 2(g)
C 2(g) C2(g),r
K
C 2(g),r
rg,bl rP rP rg,bl rP rCore rCorerP rP rCore rCorerP
Porous product layer Shrinking-Core-model (SCM)

(shell) Gas boundary layer generalized form
C2 C2
Core Core
C 2(g) C 2(g)
rP rCore rCorerP rP rCore rCore rP

Extended PBC model R3 Generalized
PBC model R3
Fig. 5.4 Mathematical models (Božić 2002)

Shrinking-Core- Adapted Shrinking-

Grain model Core model Jander-type model D3
Gas boundary layer
Grain A
Grain B Particle
C1 C2
C2 C1 C2 C1,A/B
C 2(g)
C2(g),R
C 2(g) C 2(g)
C 2(g),0 C 1(s) C 1(s) C 1(s)
C 2(g)
Porous particle-heterogeneous reaction Solid matter reaction
JMAK model An PBC model Rn Formal kinetics

model Fn
(I)
C2
(s)
T melt = Constant
Crystallization Melting and dissolving C 2(g) Decomposition
Fig. 5.5 Mathematical models, (Božić 2002)
If the whole particle is porous, the SCGM represents a good approximation (see
Fig. 5.5 (Uhde 1996)).
One disadvantage of the SCM and SCGM models is that in each time step along
the particle trajectory, one or more differential equations must be solved using a
robust time-step control—and that takes a lot of computational time. The Fehlberg
method (Runge–Kutta method of the fifth order) was used to solve the differential
equation of the complex models.
For some simple mineral conversion models there are also integral solutions, i.e.,
Eq. (5.3) can be integrated analytically:
dX
D K f .X/ (5.23)
d
K D g.X/ (5.24)
Z X

1
g.X/ D dX (5.25)
0 f .X/
Models of mineral matter transformation—integral solutions can be found in the

literature in Malek (1995), Tanaka (1995), Sestak (1996), Zanoto (1996) et al., and
in Table 5.5.
Table 5.5 Models of mineral matter transformation—integral solutions (Božić 2002)

Symbol Process g(X)
Rn Phase boundary reaction (PBC)
R1 1D PBC X
R2 2D PBC 1 .1 X/1=2
R3 3D PBC 1 .1 X/1=3
D1 1D diffusion X2
D2 2D diffusion X C .1 X/ ln.1 X/
D3 3D diffusion Jander type .1 .1 X/1=3 /2
D4 3D diffusion 1 .2=3/X .1 X/2=3
Ginstling Brounsthein type
D5 3D diffusion Carter type Œ.1 C .z 1/X/2=3 C .z 1/.1 X/2=3 z
z D VP =VA
An Nucleation and growth Œ ln.1 X/1=n
JMAK models (0.5 < n < 4)
Fn Formal kinetics of nth ordera
F1 Formal kinetics of 1st order ln.1 X/
F2 Formal kinetics of 2nd order .1 X/1
F3 Formal kinetics of 3rd order .1 X/2
B1 Autocatalytic activation
Prout–Tompkins type
SCM Shrinking Core model (basic 1 C 2.1 X/ 3.1 X/2=3
form)b
SCGM Shrinking Core Grain model
a
No analytical solution for n ¤ 0; 1=3; 2=3; 1; 2; 3: For n D 0; 1=3; 2=3 this model is identical
to the PBC model
b
Conditions: Compared to the chemical reaction rate, the diffusion rate through the product layer
is very slow—we may even regard it as being almost stationary. The gas concentration—constant
in the boundary layer and on the particle surface—is reduced to zero at the inner reaction surface
by the resistance of the product layer. The implicit equation form must be solved by an iterative
numerical method
The conversion constant can also be formed analogous to the heat transfer
coefficient as follows, for instance:
1 1 1
D C C ::: (5.26)
Keff Kchem Deff
Further kinetic mineral mater transformation approaches, kinetic data of a

plurality of conversion reactions, and material data of the individual minerals can be
found in (Magda 2012) and on the website www.kohlendatenbank.de (Scheffknecht
et al. 2012).
5.3.3 Modeling of Melting Processes and Reactions

in the Liquid State and Solidification Using the Example
of Iron Oxidation
These general rules for modeling mineral matter transformation are described in
more detail in the thesis by Bozic et al. (2000), using the example of a complex,
iron-bearing mineral system. See also Fig. 5.6.
The process flow can be described using a system of roughly 30 equations. The
reaction process must be described for each equation by an appropriate temporal law
(transient) (see Table 5.4). Appropriate conversion constants K have been obtained
from the relevant literature and from studies carried out at the IPTC, Braunschweig
Technical University. In determining the appropriate temporal laws and K values,
two different variables were used for error assessment: the sum of error squares
(SES) of the residuals as per the Levenberg–Marquardt algorithm (LMA) and the
coefficient of determination R2B . The best case scenario is R2B D 1; the worst is
R2B D 0. Good SES results provide values close to zero. In order to determine the
transition from coal minerals to slag, we must describe all the reactions by means
of sequences. Here different reaction paths are possible. Various forms of PDs can
be used to control the sequence along the reaction path. A two-dimensional PD in
pressure–temperature form (p-T) can be used to represent the p-T characteristics of
multicomponent reactions and equilibria. The curves in a diagram like this represent
a reaction or an equilibrium between different compounds. The curve for the critical
O2 pressure divides the oxidation and reduction zones of a mineral system (Božić
2002). For a decomposition process, the p-T diagram provides us with data on the
MgO M Al2O3
SiO2 M
Reducing
atmosphere M FeAl2O4
FeCO3
FexO MgFe2O4
Fe2SiO4
x
-Fe CO2 CaO

x
x
CO CO Fe FexO
CO2 Fe(I) M CO CO M
CO CaFe2O4
N2 CO
FexS(I) M
Fe2O3
Oxidizing O2 CO O2
atmosphere O2 Fe2O3
Melting FeS2 FexS M Fe3O4
Fe3O4 FeSO4 FeOOH
Reduction S2
S2 O2
Oxidation SO2
Diffusion of solids FeSO4 7H2O
x Decomposition SO
O2
Crystallization
Fig. 5.6 Mineralized solids conversion with iron content in a combustion chamber atmosphere
(Božić 2002)
Fig. 5.7 Mass ratio between T

the melting phase and the
solid phase of a binary Melt (l)
Liquidus line
mixture, determined by
means of the lever rule
T0
line
Solidus
Solid (s)
YA a Y0 b YB
gas pressure level at which decomposition commences. The p-T diagrams do not,
however, address any changes in the composition of the individual phases during
the reaction—and such changes are an important feature of the slagging process.
This is why it is necessary to introduce T-Y diagrams in which the equilibrium
temperature is plotted as a function of the phase composition Y. Figure 5.7 shows
melting, solidification, and phase transition (polymorphic transitions, etc., as well
as phase transitions caused by solid matter reactions). If mineral components are
part of a melting process, the T-Y phase diagram provides us with data relating
to the onset of melting (solidus line) and the achievement of the complete melt
(liquidus line) of a mineral system. During solidification, the solidus line describes
the formation of the solid. Figure 5.7 illustrates the relationship.
During the simulation, a check is performed to ascertain the diagram zone in
which the reacting mineral system is located. A different equation is used during the
transition to another diagram zone. Numerous reaction paths are possible, because
the partial pressure of the flue gas components along a flying coal/mineral particle in
the combustion chamber constantly changes. The kinetics of other mineral systems,
such as clays, carbonates, and sulfates, can be found in the preliminary research
report AiF 10639 (Božić et al. 1998) and in the thesis by Božić (2002).
General Process Flow
During its flight through the combustion chamber, a mineral particle may change
its physical state and chemical composition several times before it leaves the
chamber or strikes a wall. The following combinations of states and processes are
possible (Fig. 5.8, s stands for solid and l for liquid):
A. Solid (s)—Heating (s)—Melting (s/l)—Melt (l) /1-2-3-4-5/
B. Solid (s)—Heating (s)—Incomplete melting (s/l)—Soft particles (s/l) /1-2-6-7/
C. Solid (s)—Heating (s)—Melting (s/l)—Melt (l)—Cooling (l)—Subcooled liq-
uid (l) /1-2-3-4-7/
D. Solid (s)—Heating (s)—Melting (s/l)—Melt (l)—Cooling (l)—Subcooled
liquid—Solidification (l/s)—Glass formation—Glass (s) /1-2-3-4-8/
Fig. 5.8 Possible

T [K]
combinations of states and
processes
Complete 3 4 5
melt Tl
Tmelt
2
7
6 T s/l
Tsol
Complete solidification 8
Tglass 9 Ts
1 Tcrys
Onset of melting Onset of cooling
0 max [s]
E. Solid (s)—Heating (s)—Melting (s/l) Melt (l)—Cooling (l)—Solidification

(l/s)—Crystallization (s)—Crystal (s) /1-2-3-4-9/
F. Solid (s)—Heating (s)—Softening (s/l)—Cooling (l)—Solidification (l/s)—
Glass formation—Glass (s) /1-2-6-8/
G. Solid (s)—Heating (s)—Softening (s/l)—Cooling (l)—Solidification (l/s)—
Crystallization (s) Crystal (s) /1-2-6-9/
During its flight, if a particle strikes the wall at the end of the process chains A,
B, or C, it adheres to it; in all other cases, it is reflected and continues its flight,
unless the wall itself is already sticky.
In the transition from the crystalline state to melt, vitrification occurs as an
intermediate phase in many materials. Similarly, simultaneous glass and crystal
formation can occur during the solidification or cooling of binary materials.
Melting Process
Important issues in the determination of the melting process are the duration of
the process and the mass fraction of the melt/solid phase. The problem is easily
defined in the case of homogenous materials; when the melting temperature has
been reached, the solid converts to melt. We require the transition time and the
fraction of the solid/liquid phase for the duration of the transition process. These are
dependent on the heat of melting and on the heat flow supplied by heat conduction,
convection, radiation, and any possible chemical reactions.
Z P conv C Q
P cd C Q P rad C Q
P chem
1 Q
Ymelt D d (5.27)
mP;0 0 hmelt
The melting process is more complicated in the case of a particle of a binary

or multi-material mixture. One material component melts at a lower temperature
than the others. A mixture generally has a lower melting temperature than that of
pure substances. We refer to the mixture with the lowest melting point as being
eutectic. The melting process is multi-faceted—and not yet fully understood for
many mineral systems. The observation was limited to binary mineral systems
within the context of Božić (2002). Three kinds of melt are possible for a binary
mineral system composed of the components A and B:
1. Eutectic, where the mixed components A and B are converted into the melt L.
2. Peritectic, where the solid solution of A and B is converted into the solid
component A and the melts of the materials A and B in a specific ratio.
3. Formation of two melts from solid dissolution of A and B—including the
additional melting possibilities in cases 4 and 5.
4. Monotectic, where a mineral component, e.g., A, decomposes and is converted
into two immiscible melts (e.g., water and oil).
5. Incongruent melts, where component A is decomposed, forming component B
and a melt.
One important characteristic for all these melt cases is that minerals melt at the
same time and not in succession. A partial melt may be considered as a solution
where all the solid phases of the original material are partially soluble. At a certain
pressure and a specific temperature, a partial or complete melt is formed. In case 2,
a partial melt remains until the end of the process. A complete melt is formed for
cases 1, 3, and 4 at the end of the process. In case 2, an equilibrium (meaning
a steady, solid/melt mass ratio) is only achieved after a certain period of time. In
different mineral systems, this period lies between a few milliseconds and several
days (Hummel 1984) and much longer in extreme cases.
In a state of equilibrium, the melting process can be illustrated graphically
by using the phase diagrams (usually in T-Y form). The ratio of melt to solid
phases can be calculated by applying the “lever rule.” Phase diagrams can be used
(without restrictions) for melting processes which require only a short period of
time. One example of this is the melting of a small particle of a pyrrhotite/magnetite
mixture. All other cases of application involve an approximation which becomes
more inexact for slower processes.
Applying these considerations to a burning coal particle (with mineral content),
which flies through the combustion chamber (pulverized coal combustion), we
arrive at the following conclusions:
– A coal particle does not generally contain all the mineral substances that are
found in a bulk analysis of minerals in the coal. Tests on two types of brown
coal using REM/EDX techniques (Kipp and Becker 2000a,b) have shown that
small grain sizes (under 112 m) have more than 40 % carbon content with
homogeneous mineral inclusions and approximately 70 % carbon content with
less than four mineral inclusions. Under normal combustion chamber conditions,
some mineral phases are inert and/or do not melt, or several mineral inclusions
are equal. In these cases, we can use phase diagrams for binary mixtures.
– When heated, the mineral content of a coal particle (regarded as a binary mixture)
begins to melt when the solidus line is reached in the phase diagram (see Fig. 5.7).
The melting process terminates when the liquidus line is reached. From the
slagging issues aspect, the solidus temperature corresponds to the softening
temperature. The liquidus temperature corresponds to the flow temperature.
When the softening temperature is reached, we must expect the particle to adhere
to the wall.
– Larger coal particles (about 300 m) possess a more heterogeneous mineral
composition. A particle contains up to 20 mineral constituents, the melting
behavior of which is difficult to record in phase diagrams. Taking the present
stage of development in this field into account, the following procedure could be
used:
1. Experimental determination of the softening temperature, melting temperature
(hemispherical temperature), and flow temperature for the type of coal in
question, as per DIN 51730 (2007).
2. Application of the values obtained in the simulation of the melting process.
In the case of transient heating or cooling (temperature transients of more than
100 K/s prevail in combustion chambers), a state of equilibrium during melting
cannot usually be attained—so unexpected effects often occur (Hummel 1984),
several of which are listed here:
1. Hysteresis phenomena occur. Solidus and liquidus lines deviate from their
positions in the steady-state phase diagram. As per thermogravimetric analysis
(TGA) and other measurement methods, differences of 1–15 ı C (at a temperature
transient of up to 99 K/min) have been measured for several substances (Kipp and
Becker 1999). These temperature variations are unknown in the vast majority
of minerals that occur as slagging components. Under these conditions, the
solidus and liquidus lines of the phase diagram are deemed to be the best-known
approximation values for the adhesion and melting temperatures.
2. In fast heating procedures, polymorphic modifications and new intermediates of
the studied minerals have been found that constitute the transition to the melting
phase.
3. At the end of a fast heating process, an incongruent melt contains more solid
phase B and less melting phase than has been observed in the associated
phase diagram. The melting phase is heterogeneous in this case and contains
concentration gradients.
The following simplifications were used for the calculations that were per-
formed:
– The total melting heat is equal to the sum of the products of the melting heat and
the mass fraction of the individual material components in the particle.
2
X
mP;compl hmelt;compl D mP;compl Yi hmelt;i (5.28)
iD1
– The fraction of the individual components in the melting phase is determined

from the phase diagram as per the lever rule. For the simple case illustrated in
Fig. 5.7, the mass ratio of the melting phase to the solid phase of a binary mixture
is given by the following proportion:
Wt.-% Melt a Section Y0 b

D (5.29)
Wt.-% Solids mixture b Section a Y0
Since the melt plus the solids mixture is always 100 %, the proportion of the
melting phase is easy to determine. Solutions for complicated cases can be found in
Levin et al. (1964), Levin et al. (1975), and Rath (1990).
– Chemical reactions are inactive during the melting process of binary mixtures
(frozen state). The error created by neglecting chemical reactions for very fast
melting processes is relatively negligible, resulting in the chemical composition
remaining constant during the melting process. The prerequisite here is that
the melting process occurs very quickly—reflecting reality in the combustion
chamber.
Processes in the Liquid State
In general, the process in a melt can be explained by chemical reaction and
diffusion. In high-temperature mineral melts, diffusion is five orders of magnitude
greater than in the solid state. The values for the cation diffusion of several mineral
substances can be found in Salamang and Scholze (1982), Angel et al. (1987),
Schmalzried (1995), and Božić (2002).
If the mixing time for the existing components is significantly lower than one
second, the diffusion of liquid components can be neglected as a determining
process. The time for complete mixing (residence time) of the components of a
spherical drop can be calculated from the following equation:
r2
V D (5.30)
Deff
A liquid droplet (formerly a particle) reacts with the ambient flue gas in the
combustion chamber. In general, we must address time-dependent gas diffusion
(pertaining to the flue gas components that determine the process), gas transfer to the
droplet surface, chemical reaction, and the diffusion in the droplet itself. A shrinking
core model adapted for liquids can be used successfully in this case.
When this model is used, unknown diffusion constants and transition coefficients
often cause problems—and these must be determined by experiments.
If the diffusion in the liquid and the resistance in the gas transfer from the
environment are negligible—but the response rate is very high—the chemical
equilibrium calculation can be applied to the process. This simplification should not
be generalized, a check should be performed for each melt type whether or not the
simplification is acceptable. If we know the resistance during ambient gas transport
to the droplet surface—and it is greater than zero—a shrinking core model should
be used as a better approximation.
One application example for the chemical equilibrium calculation is the descrip-
tion of the oxidation and reduction of iron oxides in the liquid state, which is shown
in Božić (2002).
Solidification Through Glass Formation and/or Crystallization
The melting and solidification temperatures for a homogeneous material are only
equal when phase transition takes place very slowly (in theory, for an infinitely long
time). In practice, however, this never occurs, since usual heating and cooling rates
in the combustion chamber lie between 100 and 10000 K/s. If particle cooling is
infinitely fast, solidification will end at the temperature T0 , described as being the
ideal transition temperature of the glass.
For a real cooling rate of the particles, the ideal transition temperature of the
glass phase Tglass lies within the range T0 < Tglass < Tmelt . Several methods are
known for calculating the temperature Tglass , but each of these lacks generality.
The “Peak Method,” a calculation procedure developed by Uhlmann (Dubey
et al. 1996), comprises a wide range of materials, including metal oxides. The
method uses a cooling curve (obtained by means of experiments) for the selected
mineral substance—the curve can be shown in a TTT diagram (time-temperature-
transformation diagram). When the cooling curve reaches a specific temperature
zone Tn (“nose temperature”), the supercooled liquid solidifies.
5.3.4 Using Chemical Equilibrium Reactions to Model Mineral

Matter Transformation
Beside kinetic approaches the mineral matter transformation can be described by

chemical equilibrium approaches, which determine the final state of a thermody-
namic reaction solely by the use of the material data of the reactants. The chemical
equilibrium approach gives the concentration change of the reactants regardless
of course of time, i.e., instantly, whereas the kinetic reaction approach describes
the time-dependent change of the components. Furthermore, equilibrium reactions
are based on the assumption of ideal mixing of the reactants, while the kinetic
models can take into account the transport of the reactants as speed limiting factor.
Thus, it stands to reason that calculations should be performed only with chemical
equilibrium approach if either it is assumed that the reactions proceed very quickly
or the reactants have sufficient time available to establish equilibrium. On the other
hand, kinetic data are based on experimental studies, which are partially difficult
to execute (e.g., due to very fast reaction rates) or cannot be investigated under the
prevailing conditions in the combustion chamber of a power plant in the laboratory
(e.g., due to different ambient atmosphere). In addition, the available kinetic data
from literature are limited. Thus kinetic data are mainly available for silicate systems
which are well known in the glass industry and for iron systems (see, e.g., Božić
(2002)). Using the equilibrium approach also mineral systems can be simulated that
are not or only partially investigated. The only criteria whether a reaction proceeds
1.0
O2(g)
Mass fraction Y [kg/kg] H2O(g)
0.8 SO2(g)
CaO(s)
CaSO4(s)
0.6
CaSO4(H2O)2(s)
0.4
0.2
0.0
0 200 400 600 800 1000 1200 1400 1600 1800 2000 2200 2400
Temperature [°C]
Fig. 5.9 Transformation of gypsum within thermodynamic equilibrium
is the particle temperature in every calculation time step. The determination of

the equilibrium states of mineral systems can be carried out by direct coupling
of the necessary thermodynamic calculation software and the CFD software (e.g.,
CHEMSAGE) or by defining reactants, calculation of the needed mineral reaction
data and making them available for the CFD software in the form of a database.
As direct coupling will rapidly increase computing time providing of a database is
recommended.
Figure 5.9 shows an example of the resulting thermodynamic equilibrium states
of gypsum transformation arising after sufficient reaction time at the prevailing
temperature. Up to a temperature of 107 ı C no transformation takes place. In
the range between 107 and 1200 ı C the gypsum dewatering occurs. Then, up to
1470 ı C, a transition interval follows and afterwards conversion to CaO with release
of gaseous components proceeds.
The transition interval is neglected to simplify and accelerate the numerical
calculation. In this case a temperature limit of 1467 ı C is selected based on
the present kinetic data for the reaction (Magda 2012). Following reactions in
thermodynamic equilibrium were developed:
CaSO4 2H2 O $ CaSO4 C 2H2 O for 107 to 1467 ı C

CaSO4 2H2 O $ CaO C SO2 C 0; 5O2 C 2H2 O for 1467 to 2225 ı C
The integration of the equilibrium approach is achieved by adding a kinetic

reaction according to Eq. (5.15), which ensures a fast transformation process. For
this the reaction rate K is expressed by a constant value. As reaction mechanism a
one-dimensional phase boundary reaction (f.X/ D 1) is chosen. This results in a
linear gradient of the concentration changes.
dY
D KEQU (5.31)
dt
The time required for the complete conversion of the reactions EQU results
directly to:
1
EQU D (5.32)
KEQU
If it is assumed that the equilibrium reaction between two sampling points should
proceed to completion, the chosen reaction time EQU must be less than the time of
the particle trajectory between two nodes. For the reaction rate is obtained:
1
KMU;EQU D (5.33)
EQU
The use of chemical equilibrium approach in principle allows the extension of

simulated mineral systems on all systems provided by thermodynamic calculation
software. Table 5.6 gives an overview of the mineral system that has been imple-
mented in the software Florean by kinetic or equilibrium approach. More detailed
descriptions can be found in the works of Božić (2002), Magda (2012), Magda
(2012), and Strelow (2013). In addition, the data of a variety of minerals properties
and conversion reactions can be retrieved via website www.kohlendatenbank.de
(Scheffknecht et al. 2012).
Table 5.6 Mineral matter transformation reactions modeled in CFD

Number of implemented reactions
Equilibrium Kinetic
Mineral group approach approach
Ferrous minerals Sulfidic ores, Carbonates, Sulfates 69 34
Kaolinite Clay minerals 27 4
Muscovite Clay minerals 2
Enstatite Silicates
Calcite Carbonate 2 1
Gypsum/Anhydrite Sulfates 9 4
Ankerite/Dolomite Carbonates 5
Magnesite/Kieserite Carbonates 9 5
Other unary reactions 22
Binary reactions 38 4
Ternary reactions 11
5.4 Coupling Combustion Chamber Simulation and Mineral

Matter Transformation
5.4.1 Calculation Steps and Coupling Methods
Various models have been presented in relevant literature by a number of authors,

such as Monroe (1989), Beer et al. (1991), Kang (1991), and Wilemski et al.
(1991). All these models attempted to establish a connection between combustion
and mineral matter transformation in the burning coal particle. However, mineral
matter transformation in a combustion chamber and the associated slagging were
not simulated.
Modeling mineral matter transformation in a furnace requires four calculation
steps (BS1, BS2, BS3, and BS4):
BS1: calculation of the rates, temperatures, and concentrations of the flue gas
components in the gas phase
BS2: calculation of particle motion
BS3: combustion in the solid/liquid phase
BS4: calculation of mineral matter transformation in the solid/liquid phase and
the adhesion to the walls/slagging.
Schiller (1999) gives us an overview of different ways of coupling the first
three calculation steps. These options are designed in such a way that they are
accurate enough for the application, but they are limited to a minimum of possible
computational effort.
All calculation steps can either be coupled in one direction (One-Way Coupling
(OWC)) or in the forward and reverse direction (see Fig. 5.10), which necessitates
iterations (Two-Way Coupling (TWC)). In the use of either of these methods, the
Particle
Process in trajectories Mineral
BS2 matter TWC
gas phase
transformation Two-Way-Coupling
of particles with/without
Combustion of combustion
BS1 particles
BS4
BS3
Particle
trajectories Mineral OWC
Process in BS2 matter One-Way-Coupling
gas/solid transformation with/without
phase of particles combustion
Combustion of
particles
BS1+BS3 BS4
BS3
Euler approach Lagrange approach BS calculation step
Fig. 5.10 Illustration of the coupling options in the calculation of mineral matter transformation
5.4 Coupling Combustion Chamber Simulation and Mineral Matter. . . 491
objectives of the calculation must be borne in mind. OWC is obviously more

economical, because less computational time is used. All calculated processes run in
parallel or are serially bound in chains—they do not react on the processes running
in the previous calculation step. TWC can be performed as a partial coupling (only
calculation steps 1, 2, and 4) or a complete coupling (all four calculation steps).
Partial coupling offers the option of addressing the influence exercised on particle
trajectory by mass changes in the mineral constituents. A complete coupling in
two directions (TWC) also gives us the option of calculating how combustion
and the movement of individual coal particles affect the gas temperature and the
concentrations of flue gas components—and the TWC also allows us to calculate
turbulence (Fischer 1998). In this case, the calculation effort involved is very
intensive—and if the geometry is complicated, with high cell numbers and a high
number of particle trajectories, it stretches the boundaries of today’s computer
technology.
For the modeling of mineral matter transformation and the slagging process,
(Božić 2002)—as an optimal compromise for describing the gas-phase processes—
used the Eulerian and Lagrangian approaches to represent the solid/liquid phase
processes. Details of particle, energy, mass, and material balances can be found in
Božić (2002).
The OWC model used also includes the following presentations (Figs. 5.11
and 5.12):
– The coal particle is a sphere with a radius of rCoal
– Within the sphere is a smaller, concentric sphere, in which the mineral substances
are concentrated. The mass of the mineral substances in the core corresponds to
the ash fraction from the elemental analysis of the coal.
– The carbon layer is porous and combustion products from the boundary layer
pass through to the mineral core without meeting any resistance. There they also
influence the conversion process.
Fig. 5.11 Coal-mineral Ambient flue gas O2

T
model
CO
Pure coal
rP CO2
rFf Particle surface

Boundary layer
Flame front
Mineral core
Fig. 5.12 Three possible Diffusion kinetic

regime Flame front
combustion regimes; Sources:
Kinetic
(Vockrodt 1994; Essenhigh regime Diffusion regime
1981) CO2
O2 O2 CO2
O2
CO2 CO CO2
Flame front CO
Coal particle
– Between the still-unburned raw coal and the mineral core, no reactions occur in
the solid state. The processes are coupled to one another by the already-formed
CO and CO2 and by the still-unconsumed O2 which is present at the inner surface
of the mineral core. The concentrations of these gas components on the particle
surface differ from those in the gas environment.
– When the combustion process ends, the free mineral core is in direct contact with
the ambient flue gas.
– With the precipitation of the gas components from the mineral core, the mass
of the mineral core decreases, porosity increases, and the diameter remains
constant. Precipitates are usually formed during the dehydration of hydrates and
hydrosilicates and during the decomposition of carbonates, sulfates and oxides,
and other heterogeneous reactions. The decrease in mineral mass causes no
reaction in the particle trajectory (as per the model concept), but it does affect
the mass of the particles adhering to the wall (OWC).
– Coal particles that start at different points of the burner mouth have a different
mineral composition, which is defined using a mineral distribution model. All
coal particles that belong to the same trajectory (like a “string of pearls”) have the
same composition in the mineral core. Particles belonging to different trajectories,
but which have the same mineral composition at the starting point, have different
compositions at the end point (i.e., wall adhesion or the furnace outlet). This is
the result of different gas compositions and temperatures, or heat flows to which
the particles are exposed on their various trajectories. These unequal boundary
conditions control the processes of mineral matter transformation differently.
– Mineral matter transformation in a particle comprises different physico-chemical
processes, depending on the initial and boundary conditions. To describe each
process, we use one of 12 predefined models for mineral matter transformation
(see Table 5.4). The SCGM model is not used. The model used at the particle’s
starting point depends on the selected mineral substance, its origin, and the flue
gas properties (composition, temperature), which together determine the type
of conversion. Depending on the conditions in the combustion chamber, more
conversions occur, each of which must be calculated using a suitable model. All
models are bound to the sequences. The process ends at the point in time at which
the particle strikes the wall and either adheres to it or leaves the combustion
chamber. The last transformation (in wall adhesion) describes the permanent state
of the minerals (ash, slag).
However, the modeling does not include the formation of cenospheres, the frag-
mentation of the coal particles, or the sublimation, evaporation, and condensation
of the mineral substances. The model distinguishes between the formation of the
crystal and the glass states.
In two other thesis, Hoppe (2005) and Magda (2012) observed the release and
deposition of alkalis.
5.4.2 Model for the Distribution of Minerals to the Starting

Points of the Particle Trajectories
The distribution model used in Božić (2002) allows pure mineral phases or binary
mineral mixtures in the mineral core of a particle. According to the conceptual
model, the number of coal particles with a specific mineral phase is proportional to
its mass fraction in the coal fraction in question. At present, TRAMIK can calculate
the conversion of the mineral phases and binary mixtures shown in Table 5.7. The
starting points are distributed evenly throughout the burner cross-section. Unknown
mineral phases (which could not be clearly established by studies) have been
incorporated into the simulation as inert materials (see Table 5.10) (no conversion,
but participation in the mass balance).
The mass fractions are determined by oxide analysis and bulk mineral analyses
of coal samples. These analyses were performed using X-ray fluorescence tech-
nology (XRF), X-ray diffraction (XRD), computer-controlled scanning electron
microscopy (CCSEM), or energy dispersive X-ray spectroscopy (EDX) technolo-
gies.
For the XRD analysis, the coal sample should be prepared by cold incineration
with a plasma process. This method increases the concentration of the mineral
components in the sample and achieves a better degree of resolution during the
measurements. XRD makes it possible to determine the proportion of crystallized
mineral components in the total mineral substance. This usually amounts to between
40 and 75 %. When used in combination with CCSEM/EDX, non-crystalline
substances can also be partially determined. However, the factor of uncertainty here
lies in the fact that atoms which are lighter than oxygen cannot be identified—and
in some substances, this makes it difficult to distinguish whether it is a carbonate or
an oxide.
An oxide analysis is performed for the entire mineral substance using the RF
method. An atomic balance and a balance of the oxides can be created from
the measurement data obtained by XRD or CCREM/EDX technologies. There is
generally a difference between the oxide content of the total mineral substance and
the oxide content of the individual mineral phases (found by XRD technique). This
Table 5.7 Individual mineral phases and binary mixtures that may appear in the TRAMIK
simulation as an initial component in a flying coal particle
Intermediate or end Melting Glass
Mineral phasea products (solids) phases phases
No. [kg/kg total] addressed addressed addressed
1 Pyrite Pyrrhotite, Fe oxides X
2 Limonite/Fe2 O3 All Fe oxides X
3 Siderite All Fe oxides X
4 Quartz/crystal All phases SiO2 X X
5 Quartz/amorphous All phases SiO2 X X
6 Kaolinite All decomposition products X
7 Gypsum CaSO4 , CaO b
8 Kieserite MgSO4 , MgO
9 Calcite/lime spar CaO b
10 Magnesite MgO b
11 Dolomite MgO CaO b
12 Enstatite X X
13 Periclase MgO
Binary mixtures
14 FeO/SiO2 Fayalite X X
15 CaO/SiO2 Wollastonite X X
16 CaO/Fe2 O3 Calcium ferrite X X
17 MgO/Fe2 O3 Magnesium ferrite
18 FeO/Al2 O3 Hercynite b
19 MgO/Al2 O3 Genuine spinel b
20 CaO/Al2 O3 Calcium aluminates
21 MgO/SiO2 Enstatite b
22 INERT SUBSTANCES
a
No melting point in the relevant area
b
The conversion kinetics of all these mineral substances are explained in Božić et al. (1998)
difference represents the oxide content of the following components:

– inorganic cations, which belong to the organic coal substance.
– amorphous mineral substances that could not be detected by the above methods.
A hypothesis regarding mineral behavior during coal combustion was introduced
in this context—and according to this idea, all the inorganic cations that do not
belong to the alkalis remain in the internal structure or on the surface of the shrinking
coal particle during combustion. When they come in contact with oxygen, they
abruptly oxidize. The oxygen used for this is partly contained in the coal structure
itself and partly in the environment of the surface. The alkali cations (the inorganic
content in the coal structure) evaporate and pass through the flame front, oxidizing
while doing so (Effenberger 1989). Alkali oxides in mineral matter transformation
and deposits are taken into account in Hoppe (2005) and Magda (2012).
Different coal fractions have different mineral compositions (Kipp and Becker
1999). The reasons for this lie in the pulverizing process and in the different
strengths of the individual mineral phases. Addressing the mineral composition
of several coal fractions leads to a considerable improvement in the simulation of
slagging.
5.4.3 Special Features of the Numerical Method

for the Coupling of the Eulerian and Lagrangian
Approaches
As per Euler’s description, a combustion chamber is divided into control volumes

by grids (finite volume method). We use four different offset grids: one for scalar
variables, one in the x direction, one in the y direction, and the fourth in the z
direction for vector variables in the x, y, or z direction, i.e. a staggered grid is used
(see Figs. 5.13 and 5.14). The variables are the same everywhere within a control
volume. Both scalar and vector variables are determined for each reference point
of a particle trajectory and the values of the corresponding control volumes are of
course used in this case. The closer the reference points of the particle trajectory are
to one another, the more accurately the trajectory will be calculated. No more than
one reference point should be located in one control volume in order to stay within
reasonable computational timeframes.
If only a few reference points are used for the trajectory, i.e., if we allow
a particle to fly a relatively long way to the next reference point, one or more
control volumes will be skipped. In cases where excessive temperature changes were
involved, the temperature between two reference points was linearly interpolated in
Scalar grid
Sk+1
ctory
le traje
Pi,j+1 Partic
j+1
Pi-1,j Sk
Pi+1,j
Pi,j
j
Sk-1
Pi,j-1
j-1
i-1 i i+1
Fig. 5.13 Diagram of the variable coupling between the Euler and Lagrangian methods (P is the
definition point for scalar variables in the control volume, S is the reference point for the particle
trajectory)
Fig. 5.14 Diagram of the Grid offset in the y direction

variable coupling between the V
Euler and Lagrangian Pi,j+1
Sk+1
methods (P is the definition
(j+1)V ctory
traje
point for scalar variables in icle
Pi,j+1
Pi,jV Part
the control volume, PV is the j+1
definition point for vector Pi-1,j
Sk
Pi+1,j
variables in the control (j)V Grid for
Pi,j scalar variables
volume, S is the reference
point of the particle j
Sk-1 V
Pi,j-1
trajectory)
Pi,j-1
j-1
i-1 i i+1
further calculations, in order to avoid exposing the particle to abrupt changes (e.g. in
mineral matter transformation in the TRAMIK program). For fast-running mineral
conversions, a sufficient number of time steps was used between the two reference
points and correspondingly fewer were used for slow-running mineral conversions.
If several mineral conversions occur at the same time in a particle and influence one
another, the fastest conversion specifies the size of the time step.
5.5 Adhesion and Slagging Model
In Božić (2002) as well as in other works, a very simple adhesion criterion is used,
namely the ash initial softening temperature and/or the ash flow temperature, i.e., a
particle the temperature of which is above the level regarded as being critical will
adhere, whereas a particle with a lower temperature will be reflected. Whether or not
a deposit coating already exists and whether or not this coating is possibly sticky
or melted is not taken into account. Sublimation and condensation of vapors are
discussed in Hoppe (2005) and Magda (2012), but the processes in the wall deposit
coating are not simulated here either. To this end, transient models must be used
that are similar to those used for mineral matter transformation in the combustion
chamber or in equilibrium calculations. See also Müller and Heitmüller (1997),
Bernstein et al. (1999), and Hecken et al. (1999).
5.6 Simulation of Mineral Matter Transformation and Slagging 497

and Slagging Using Only Kinetic Approaches,
with a Comparison with Measurements Taken
in the Combustion Chamber of a 600 MWel
Brown-Coal-Fired Steam Generator
The simulation of the slagging of the combustion chamber of a 600 MWel pulverized
brown-coal-fired steam generator is described in Božić (2002), as per the procedure
presented here. A simulation including also chemical equilibrium approaches is
given in Strelow (2013) and in the next chapter.
Description of the Combustion Chamber
The combustion chamber has a square cross-section with an edge length of 20 m
and a height of 56.8 m (see Figs. 5.15 and 5.16).
The combustion chamber is equipped with eight coal-pulverizing mills in which
the brown coal is simultaneously pulverized and dried. Hot flue gases are fed from
the combustion chamber into the mills to dry the coal. Each mill supplies a “burner
corner” with the coal dust-gas-carrying mixture. Each burner corner is equipped
with two burners. The lower level has two dust fingers (DF1 and DF2), while
Fig. 5.15 Orienting the burners towards the combustion circle

DF......Dust finger
OFA...Over fire air
75
z [m]
70
Recirculation
Left-hand
65 and OFA level 2
wall 60
55
50 Rear wall
45
40
35
OFA level 1
30
Front wall
25
20
Oil ignition burner
15
DF1 - DF4 Right-hand

10
wall
5
0
0 20
5 15
10 10
m]
Y[
5
X[ 15
m] 20 0
Fig. 5.16 Diagram of the furnace
the top layer has only one (DF3). Core air nozzles replace the top layer’s second
dust finger (DF4). The burner belt begins at 20.5 m and ends at 32.1 m. The dust
fingers and air nozzles of the burners are all set horizontally and oriented towards a
combustion circle of 2 m in diameter. A burn-out grate is located under the hopper
of the combustion chamber—the unburned components of the combustion chamber
ash are combusted on this grate in an after-burning process. Oil ignition burners are
positioned between the coal burners in two levels, at C23.110 m and C29.770 m. In
simulated operation, these are out of service and are supplied with combustion air
from the air heater (air preheater).
Combustion air is fed to the burners and into two over fire air levels (OFA), which
are positioned at different levels within the combustion chamber. The OFA levels are
at C47.76 m and C62.50 m. Before the second OFA is injected, the air ratio is 1.05
and 1.21 at the end of the combustion chamber. The flue gas recirculation ports
are positioned at a height of C61.8 m. Approximately 20 % of the flue gas flow
is sucked through these ports to pre-dry and transport the fuel. The lower edge of
the suction heads is positioned at C60.6 m in height. The simulation calculations
were performed up to an altitude of C74.9 m (hopper upper edge D 18.1 m), thus
Table 5.8 Composition of the coal

Analysis Unit Value
Raw coal Hu MJ/kg 16:924
Pure coal Hu MJ/kg (waf) 25:789
Proximate analysis -Proportion-
Water W Wt.-% 53:600
Ash ACoal Wt.-% 3:724
Volatile components VC Wt.-% . (waf) 53:600
Elemental analysis
C Wt.-% . (waf) 67:091
H Wt.-% . (waf) 4:866
O Wt.-% . (waf) 26:795
N Wt.-% . (waf) 0:750
S Wt.-% . (waf) 0:499
Table 5.9 Oxide analysis of the ash (wt.-%)

SiO2 Al2 O3 Fe2 O3 CaO MgO Na2 O K2 O SO3 TiO2 Cl Sum
3.347 3.042 10.524 33.747 13.730 6.263 0.665 28.438 0.237 <0.007 100.0
incorporating the first heating surface bundle. The calculation was carried out for a
7-mill full load. Burner and mill number 8 were out of service.
Determining the Coal and Mineral Properties
The simulation was performed for a brown coal from the Rhenish mining area.
The coal properties were determined from their proximate and elemental analyses
from a previous study (Heitmüller and Müller 1999). The study results are given in
Table 5.8.
The coal is dried in the mills to a residual moisture content of around 28 wt.-
%. The qualitative composition of the raw minerals and ash properties were also
examined using selected reference coals from the same sample. The experimental
elemental analysis of the ash was converted into ash oxides (see Table 5.9) and
further used in this form for simulation purposes.
The oxide analysis data was used to calculate the ash melting point, the surface
tension, and the viscosity in the TRAMIK post-processor. They are important if
these values are not given as measured values in the program. These data was also
used to carry out several internal balances of the mineral substances during the
conversion process.
A quantitative mineral composition was determined with limited accuracy (see
Table 5.10) from this composition and from the data of a REM/EDX analysis
(Kipp and Becker 1999). Mineral grains were discovered in several coal particles;
different mineral phases were highly intergrown within the grains, but not all of
these phases could be identified. Organically bound mineral substances were also
found in the form of cations. On physical reasons, it was assumed that the cations
Table 5.10 Composition of the mineral phase of the coal (per particle size)—initial data for the
simulation
Reference coal
Particle size d Œm < 80 80–112 112–160 >160
Pyrite FeS2 0.227 0.344 0 0.405
Hematite Fe2 O3 0.360 2.060 0.250 1.183
Siderite FeCO3 1.800 47.000 12.000 65.000
Magnetite Fe3 O4 0 0.129 0 0.500
Quartz SiO2 52.627 5.697 13.889 0.820
Gypsum CaSO4 2H2 O 36.680 24.96 28.727 18.195
Kaolinite/Illite Al2 Si2 H4 O9 0.789 1.203 5.320 8.438
Periclase MgO 0.950 0.500 3.020 1.584
Enstatite MgSiO3 0.142 0.158 8.949 0.082
Mixed oxides
FeO/SiO2 0 0 0 0
CaO/SiO2 1.130 7.458 5.419 0.075
CaO/Fe2 O3 5.29 10.006 0.248 3.670
MgO/Fe2 O3 0 0 0 0
FeO/Al2 O3 0 0 0 0
CaO/Al2 O3 0 0 1.530 0.048
Al2 O3 /SiO2 0 0 0 0
Sum %.-wt. 99.995 99.5150 79.352 100.000
Inert/Unknown %.-wt. 0.005 0.4850 20.648 0
are converted into oxides at the beginning of the process. This is why heavily mixed
mineral phases (in the coal particles) which could not be identified—and cations
from the organic content of the raw coal—are given as the ratio of the individual
oxides. In accordance with the level of development that has been achieved in
TRAMIK, mineral mixtures were regarded as being binary and were introduced
into the calculations in this form.
The elemental analysis of the ash shows that the proportion of alkalis (Na, K)
is very high, which is typical of Rhenish coal. Alkalis in combination with silicon
and iron-bearing substances are known to be conducive to slagging and these have
not been considered in the light of TRAMIK’s current development stage—they are
only taken into account in Hoppe (2005) and Magda (2012) and provide furnace
walls etc. with an initial deposit coating of condensed or sublimated vapors.
To evaluate the properties of the ash, the initial softening temperature (#soft D
1140 ıC) and the hemisphere temperature (#hem D 1290 ıC) were determined.
Simulating Flow, Burn-Out, and Heat Transfer in the Combustion Chamber as
per the Euler–Euler Method
The simulation was carried out using the operating parameters shown in
Table 5.11.
Table 5.11 Operating values for the selected simulation case

Unit Value Medium temp. ı C
Firing capacity [MW] 1839.77
Coal mass flow [kg/s] 7 mal 15.53
Mass flow/over fire air 1 (OFA1) [kg/s] 93.55 353
Mass flow/over fire air 2 (OFA2) [kg/s] 90.75 353
Transport gas [kg/s] 7 mal 73.01 158
Secondary air of the burners in [kg/s] 109.58 353
operation
Cooling air of the burners [kg/s] 11.5 353
Cooling air of the oil burners [kg/s] 32.0 353
Hopper air [kg/s] 23.805 30
Infiltrated air [kg/s] 7.953 30
Grate hot air [kg/s] 45.0 353
Suction mass flow [kg/s] 7 times 18.28 1117
Air ratio – 1.201
Mills in operation – 7
Mills out of service – 1
Fuel Rhenish brown coal
Table 5.12 Grain size distribution in the simulation using the Euler–Euler method
Average particle- Mass fraction Raw coal Pure coal fraction
Class size (m) of the class (kg/s) (kgwaf /kgcompl )
1 50 0.15 16.31 0.682
2 120 0.20 21.73 0.683
3 330 0.65 70.67 0.683
In the first calculation step, the single-phase approach as per the Euler–Euler
method (gas and solids as per Euler) was used to solve the transport equations
for mass, momentum, energy, and concentrations of substances—coupled with the
conversion rates for the combustion. As a result of this calculation, we obtain
the velocity, temperature, radiation flow, and concentration fields for the flue gas
components, as well as for the volatile components, coal, coke, and ash.
The concentration fields for solids were calculated for three particle sizes (see
Table 5.12).
More information about the combustion, radiation, and momentum models
used and details about the velocity, temperature and concentration fields, and the
unburned components (CO and residual coke) can be found in Müller (1992) and
Božić (2002).
Simulating Mineral Matter Transformation, Slagging, and Mineral Phase

Distribution on the Furnace Walls
The previous calculation step provides most of the required boundary conditions
for the simulation of mineral matter transformation and slagging. Before any more
calculation steps are started, however, all the initial and as yet undetermined
boundary conditions must be defined—and the following were defined as initial
conditions at the furnace inlet:
• Number of particle trajectories (total, per burner, and per particle size class)
• Starting points at the burner mouth
• Particle velocities
• Particle temperature.
In this simulation, 6624 particle trajectories were initiated and calculated for each
of the seven burners in operation (a total of 46368 trajectories). All the coal particles
were assigned to ten size classes, as per the sieve analysis (see Table 5.13).
The mineral composition was examined for the four size classes Mi 1 to Mi
4 and assigned to the individual particle size classes as per this distribution (see
Table 5.14).
It was assumed that the particles’ velocities and temperatures at the starting
points corresponded to those of the gas at the respective locations. The starting
points are evenly distributed over the fuel inlet area.
Table 5.13 Size Particle- Average Mass fraction of the

classification of coal particles
class diameters [m] class [Wt.-%]
in the simulation carried out
using the Lagrange method 1 8:00 10
2 15:00 10
3 32:50 10
4 60:00 10
5 105:00 10
6 160:00 10
7 250:00 10
8 400:00 10
9 675:00 10
10 1000:00 10
Table 5.14 Size classification of coal particles by criterion—different mineral compositions

(TRAMIK simulation)
Particle size Mass fraction Glowing residue (ash) Particle class
Class (m) of coal fraction wt.-% wt.-% (see Table 5.13)
Mi 1 < 80 26:8 8.2 1–4
Mi 2 80–111 5:7 7.4 5
Mi 3 112–160 6:8 8.2 6
Mi 4 > 161 60:7 7.0 7–10
The rest of the procedure comprises the following calculation steps:

• Determination of the particle trajectories
• Determination of mineral matter transformation on the particle trajectories
• Determination of the mass flow density of the particles adhering to the wall
• Graphical representation of the results.
The calculation of the combustion of the coal particles along the trajectories
showed that 1.46 % of the particles (mostly the coarser fractions) adhered to the
wall. An initial ash softening temperature of T D 1140 ıC was assumed to be the
adhesion criterion.
The comparison between particle and gas temperatures along the trajectories
shows that the particle temperatures in the burner belt between the walls and the
edges of the combustion circle are lower than the gas temperatures, as expected. The
heat released is used for particle heating, coal drying, and pyrolysis. The particles
only attain and exceed the gas temperature in the combustion circle and in the zones
outside the burner belt. This is particularly pronounced in the case of particles with
large diameters (coarse coal fractions). Within the zone of the first over fire air level
(OFA1), these temperatures are largely balanced. In some flight phases, the coarsest
fractions of burning coke particles evince a temperature rise up to roughly 200 ı C
in comparison to the gas temperature.
In terms of quality, the coke distribution is consistent with the result of the
simulation using the Euler–Euler method. When we examine the mass components
inside a burning coal particle, we can see that the coke concentrations in the furnace
zone between the burner belt and the level of the recirculation heads are very high.
A portion of the particles that adhere to the wall consists of 60 % coke mass at the
point of impact. It is conceivable that coarser particles burn for some time on the
wall, contributing to an increase in the local CO concentration, which in turn can
lead to corrosion. A relatively small number of particles that adhere to the wall have
an ash content of more than 90 % of their total mass. This primarily applies to the
smaller particle fractions.
The ash deposits formed on the combustion chamber walls are unevenly dis-
tributed as a result of the unbalanced flow in the furnace and this distribution (which
is caused by the switched-off “burner corner” 8) contaminates the rear wall and
right-hand side wall more heavily than the other walls (see Figs. 5.16 and 5.17).
Relatively large deposit formations can be seen above the burners—they are located
at the height of the openings for the OFA1 nozzles (additional air for combustion),
at the height of the flue gas recirculation openings, the OFA2 nozzles and also in
the combustion chamber hopper. The fouling is mainly caused by coarser particles
due to their greater inertia and increased particle temperature. The total flows of ash
particles and unburned coke adhering to the walls are summarized in Table 5.15.
If we look at the particle temperatures in the outlet level, we can see that a limited
field (within the weakened central vortex) in which the solid particles consist of
coarser fractions has temperatures above the initial softening point (of the ash of the
coal used). This represents a combined slagging and fouling threat to downstream
heating surfaces.
Ash-mass flow density [kg/m 2 s]
-3 -2
7.50 .10
-3
1.00.10
-5 -3
2.51 .10 5.01.10 1.00 .10
Fig. 5.17 Ash deposition on the walls of the furnace of a power plant block (in sequence: front
wall, left-hand side wall, rear wall, and right-hand side wall)
All the mineral phases from the composition of the raw coal and which appear
in the simulation are listed in Table 5.10. Raw minerals—affected by combustion
and the particles’ contact with the flue gas—are converted into ash. The following
mineral phases were calculated in the ash particles adhering to the wall: hematite,
magnetite, wustite, lime (CaO), Ca sulfate, wollastonite, quartz, cristobalite, peri-
clase, and alumina (Al2 O3 in traces). Liquid mineral phases (slag) with fractions of
CaO and FeO were also found in the deposits.
Glass phases on the wall were also calculated in deposits in the zone between
the OFA1 and OFA2 air nozzles. This indicates adhering particles that have melted
while crossing the burner circle—these particles solidify and form a glass phase
caused by rapid cooling, which is helped by the OFA nozzles and proximity to the
wall.
Table 5.15 Mass flow rates: of the deposits—total, of the unburned coke, and of the ash on the
individual combustion chamber walls
Reference coal
Component Deposits Coke Ash
Mass flow rate [kg/s] [%] [kg/s] [%] [kg/s] [%]
Front wall 0.061 5:13 0.048 0.013 4:81
Left-hand wall 0.051 4:29 0.035 0.016 5:93
Rear wall 0.444 37:31 0.340 0.104 38:52
Right-hand wall 0.244 20:50 0.186 0.058 21:48
Hopper 0.390 32:77 0.311 0.079 29:26
Sum: 1.190 100:00 0.920 100.00 0.270 100:00
The trajectories of adherent particles are generally short, lasting from one to nine
seconds. Other particles leave the furnace after a short time. The exceptions here are
very fine particles which are trapped in a stationary vortex and as a result can fly for
a long time in virtually closed trajectories. However, this only pertains to a small
percentage of the total number of trajectories.
Examining the ratio of residence time to flight time for different coal/ash
particles, we can propose the following time scale:
1. Very fast conversion processes: up to 0.5 s
2. Fast conversion processes: between 0.5 and 10 s
3. Slow conversion processes: longer than 10 s.
Slow conversion processes continue running on the wall or outside of the furnace
if the conditions of the reaction course still exist. This classification enables mineral
conversions running in the furnace to be more easily differentiated from one another.
As examples of this, the mineral conversions on several trajectories are described
in more detail below:
On trajectory no. 2040, with a mixture of CaO/Fe2 O3 at the inlet, Ca-ferrite is
formed within 0.56 s. The particle flies through the hot zone of the burner circle
and melts. Now the droplet (no longer a particle) reaches the wall and adheres to it,
after a short flight time of 1.7 s. Other procedures in the formed deposits were not
addressed by this simulation.
Pyrite thus decomposes within 50 ms, e.g., on trajectory no. 1158 (Fig. 5.18).
In the subsequent 30 ms, the pyrrhotite that has been formed partially converts to
magnetite and reaches the melting point. If we continue to follow the course of the
reaction along trajectory no. 1158, we can see that the reaction in the melt (FeS-
Fe3 O4 ) first continues, then ends after 13 ms. A temperature rise from 1463 to 1561
K in this flight sequence accelerates the entire reaction process. After 0.31 s total
flight time, the particle enters the zone of slightly cooler flue gas. The liquid Fex Oy ,
meanwhile fully formed, crystallizes into magnetite in a very short time (1 ms). In
general, melting and solidification processes are very fast, predominantly below 100
ms. Further along the flight path, a sufficient supply of oxygen also allows oxidation
Decomposition of pyrite FeS2 ==> 1.14 Fex S + 0.5 S 2

S2 + O2 ==> 2 SO
1.0 1400
Pyrite
Particle temperature [°C]

Particle temperature
Mass fraction Y [kg/kg]
1200
0.8
1000
0.6
800
Sulfur
0.4 oxide SO 600
Pyrrhotite
Sulfur 400
0.2
200
0.0 O2 used 0
0.005 0.015 0.025 0.035 0.045 0.055
Time [s]
Fig. 5.18 Pyrite conversion within a particle along a trajectory in the combustion chamber
into hematite. The particle converts completely into hematite before striking the
wall.
Acid removal processes are fast procedures occurring in typical ash particle sizes
of 20 m or less, with a duration of less than 1 s. A local flue gas atmosphere with
a large amount of CO2 slows the decomposition process. A typical decomposition
time for siderite—0.39 s—was calculated for trajectory no. 559 in the simulation.
Particles with gypsum content emit moisture and water from their structure
in a short time (usually less than 0.5 s). Depending on the particle size, further
decomposition of the already-formed Ca sulfate into CaO and SO3 takes place,
within a timeframe of 30–150 s—and this is why the decomposition of CaSO4 can
be described as being relatively slow. None of the particles with gypsum cores have
completed their conversion before impact occurs. At the point in time when they
adhere, they consist of a mixture of CaO and CaSO4 (trajectory no. 21340).
More conversion examples of binary mixtures are illustrated in Fig. 5.19 (wollas-
tonite formation, trajectory no. 12880) and Fig. 5.20 (enstatite formation, trajectory
no. 13616).
A look at the distribution of the mineral phases over the combustion chamber
walls (Figs. 5.21 and 5.22) indicates an increased amount of iron oxides. In
the burner region where the flue gas atmosphere has less oxygen, the wustite
phase fraction Fex O is predominant. This mineral phase (content: ferrous iron) is
conducive to slagging due to its low melting temperature and its affinity for binding
with other oxides. In the upper part of the furnace, the proportion of magnetite
and hematite is higher. The reasons for this are the longer particle trajectories and
the high O2 concentrations within the zone of the OFA1 and OFA2 air nozzles.
The particle trajectories permit the rapid completion of iron oxidation. The iron
Wollastonite formation
1.2 1800
Temperature
1600
1.0
Particle temperature [°C]

1400
0.8 1200
1000
Melt Glass
0.6
SiO2
800
0.4 CaO
600
Wollastonite 400
0.2
200
0.0 0
0 2 4 6 8 10
Time [s]
Fig. 5.19 Wollastonite within a particle along the trajectory in the combustion chamber
Enstatite formation MgO + SiO2 ==> MgSiO3

1.2 1600
Temperature 1400
Temperature [°C]
1200
0.8
1000
SiO2
MgSiO3 800
600
0.4
400
MgO 200
0.0 0
0.0 0.4 0.8 1.2 1.6 2.0
Time [s]
Fig. 5.20 Enstatite formation within a particle along the trajectory in the combustion chamber
in hematite is trivalent (Fe3C ) and in the case of other oxides, it accelerates the
formation of a solid glass structure (hard deposits).
One open issue is the actual origin of the wustite. The minimum calculated O2 -
partial pressure amounts to 4 105 bar. During the combustion phase, lower values
of up to 108 bar can be briefly found in the boundary layer of the coal particle.
At ordinary temperatures in the combustion chamber and in the already-determined
O2 -partial pressure zone, we can expect the formation of a wustite phase to be very
limited (see Fe-O phase diagram in Muan and Osborn (1962)). The fact that wustite
can be found at all is only because it is a decomposition product of siderite. If there is
sufficient O2 available (pO2 > 105 ), wustite will oxidize to magnetite and hematite,
but this reaction is slow and is not completed during the short flight time.
a) Total ash b) -alumina c) Magnetite d) Wustite

Al 2 O3 Fe 3O4 Fe xO
Section plane
J = 47 (Y=19.87 m)
MPKTASH [kg/m 2 s] a - b - c - d - e
-6 -3 -3 -3 -2
1.00 .10 2.50 .10 5.00 .10 7.50 .10 1.00 .10
MAXIMUM
e) Periclase MgO
Fig. 5.21 Distribution of the mineral phases on the rear wall of the combustion chamber
The calculated ratios between CaO and CaSO4 situated in the deposits show that
the average decomposition of CaSO4 into CaO and SO3 is less than 40 %. The time
required for the completion of decomposition can only be achieved if the particle
trajectories lead to the upper part of the furnace.
Total ash a) CaO b) CaSO4 c) CaSiO3
MAXIMUM
Section plane
J = 47 (Y=19.87 m)
MPKTASH [kg/m 2 s] a - b - c - d - e
-6 -3 -3 -3 -2
1.00 .10 2.50 .10 5.00 .10 7.50 .10 1.00 .10
d) SiO2
Beta-quarz e) SiO2
Beta-critobalite
Fig. 5.22 Distribution of the mineral phases on the rear wall of the combustion chamber
Mullite found in the deposits and the small amounts of Al2 O3 originate from the
decomposition process of the kaolinite (component of the clays).
The weak point of this analysis is the adhesion criterion (softening temperature).
According to the relevant PD, many calculated mineral substances in the ash
particles have a solidus temperature Tsol above the softening temperature Tsoft
(temperature at the onset of melting under stationary conditions) in the adhesion
point. This is why the particle is not melted at the point of impact and therefore
does not adhere to the wall or only adheres to it if a sticky coating has already
formed on the wall.
In any case, only simple substances and binary mixtures can currently be
addressed in the modeling procedure (TRAMIK) for a particle’s ash composition.
In reality, however, one or two minerals do predominate, but other substances also
occur as admixtures, e.g., inorganic cations bound with organic fractions of the coal.
These components affect the solidus temperature of the mineral phases in question.
Admixtures lower the liquidus temperature in the majority of cases considered.
The softening temperature of the coal sample is therefore lower than the solidus
temperatures of many individual components.
Nevertheless, as far as modeling and the determination of material values
of mineral matter transformation are concerned, the work will continue. More
storage capacity and greater computational speed will allow increasingly detailed
simulations in future—simulations which, in practice, will greatly facilitate the
selection of coals that can be burned in a plant without any major problems
occurring—and also make the designing and customizing of new furnaces for the
planned variety of coal considerably easier.

and Slagging Using Kinetic and Equilibrium
Approaches, with a Comparison with Measurements
Taken in the Combustion Chamber of a 1MWth
Brown-Coal-Fired Test Furnace
The simulation of the slagging of the combustion chamber of a test plant is described
in Strelow (2013) as per the procedure presented here.
5.7.1 Description of the Test Plant
The test plant used at the Institute for Heat and Fuel Technology generates a
thermal output of up to one megawatt resulting in a fuel consumption of up to
250 kg/h pulverized and dried lignite coal (Dobrowolski et al. 2009). Figure 5.23
schematically shows the test plant. The horizontal combustion chamber consists
of a water-cooled membrane wall construction, which is followed by a water-
cooled vertical and horizontal flue gas channel. Water cooling ends upstream the
air-preheater. Evaporating of cooling water will be prevented by safety shutdown.
A cooling unit on the roof of the building discharges the heat absorbed by water
into the environment. Downstream of the air preheater, the flue gases are cleaned
from dust in a gas cyclone and subsequently through a bag filter and conveyed via
an induced draft fan through the chimney into the atmosphere.
Stack Flue gas channel Baghouse

Filter
Fuel container
Modelled combustion
area
Cyclone
Combustion
Burner chamber
Gas / start-up ID Fan Air Preheater

burner
Fig. 5.23 Schema of the test plant (furnace cross section 1.05 x 1.06 m, length 4.2 m)
The coal burner used in this test furnace is a 3-concentric channel burner with
central primary-, secondary-, and tertiary air and in addition with an ignition- and
auxiliary-gas-burner. Primary and tertiary air blow axially into the furnace, whereas
the secondary air is swirled to provide a good mixing between the pulverized
coal (primary air) and the air within a short distance after the burner nozzle. The
pulverized coal flow is controlled by a dosing device, i.e., a disk with boreholes
rotating in a fluidized bed consisting of pulverized coal. The disk rotates between
two tubes on both sides. When the boreholes release the air flow from one tube to
the other tube on the opposite site of the disk, the pulverized coal content in the
boreholes is released also. The rotating velocity of the disk determines the mass
flow of the pulverized coal. The air flow is controlled by dampers and the fan speed.
Part of the flue gas can be recycled by flue gas recycling fan.
For the simulation of the test plant a grid is provided for the horizontal furnace,
the burner nozzles, and the first part of the flue gas duct. For simplification the tubes
of the furnace walls are assumed to form a flat plane. The resulting CFD-grid has
about 1 million finite volumes (cells) with refinements at the burner inlets and on
the walls. It is shown in Fig. 5.24.
5.7.2 Flow Simulation
The pulverized coal fired was dried and milled brown coal of the Rhenish brown
coal region. The data of the coal as well as of the air flows are given in Table 5.16.
The pulverized coal is classified into 5 particle classes containing 20 % mass flow
each. The mean particle diameters were defined by a particle-class-analysis.
700 700
2120
700
1220
140
Top
Rear wall
1340
105
0 00
39 0
93
Front wall
1060
Bottom
Burner inlet
Fig. 5.24 CFD-grid of the pulverized coal combustion test plant
The simulation results show that the flame is directed towards the combustion
chamber front wall and the ceiling because of the swirl impact. An unsymmetrical
flow profile is built. In the area of the combustion chamber rear wall appears a back-
flow region, which is additionally supported by turbulence due to the deflection
of the flow into the flue gas duct. By the formation of the flow profile, the
main combustion zone is moved in the direction of the front wall. The highest
temperatures occur near the front wall in the second third of the combustion
chamber. The maximum calculated gas temperature is about 980 ı C. Figure 5.25
shows the resulting temperature profile.
Based on the cross-section averaged profiles of temperature and flue gas con-
centrations the process of combustion can be understood well (Fig. 5.26). After
the injection of the pulverized coal into the combustion chamber, the drying and
thermal decomposition of coal into volatiles and coke takes place. The formation of
CO by the oxidation of volatiles and heterogeneous reactions on the coke surface
reach its peak after about 1.5 m. This is followed by the oxidation to CO2 , which is
continuously completed towards the end of the combustion chamber.
Table 5.16 Coal and flow data for the pilot plant furnace simulation
Combustion air/coal
Mass flow Temperature Inlet velocity
[kg/s] [ı C] [m/s]
Transport air 0.0200 20 30:7
Primary air / axial air 0.0342 190 28:7
Secondary air / swirl air 0.0236 181 15:8
(swirl angle: 38.2ı )
Tertiary air 0.1330 204 38:3
coal 0.0231 20 30:7
Air contents [Mass-%]
O2 H2 O N2 CO2
23.097 0.234 76.620 0.049
Proximate analysis
Humidity [Mass-%] 11:50
Volatiles [Mass-%] 52:89
Ash [Mass-%] 4:30
Net calorific value [MJ/kg] 22:90
Ultimate analysis [Mass-%] (waf)
C H N S O
69.48 5.01 0.80 0.46 24.25
Particle class distribution
Particle class 1 2 3 4 5
Particle size [m] 14 41 74 155 270
Particle distribution [Mass-%] 20 20 20 20 20
Temperature [°C]
950
900
800
700
600
550
Fig. 5.25 Temperature profile of pilot plant

900 4.5E-03
CO concentration (cross section

Temperature
Temperature (cross section

800 CO-concentration 4.0E-03
700 3.5E-03
average) [kg/kg]
average) [°C]
600 3.0E-03
500 2.5E-03
400 2.0E-03
300 1.5E-03
200 1.0E-03
100 5.0E-04
0 0.0E+00
0 1 2 3 4
Distance from burner inlet, x-direction [m]
Fig. 5.26 Calculated temperature profile and CO-concentration along the furnace in direction of
the flow (cross-section average values)
Table 5.17 Mineral matter distribution in particle classes (mass-%)

Mineral Particle class
Description Chem. formula 1 2 3 4 5
Pyrite FeS2 0 0 0.5 0:5 0
Quartz SiO2 2.25 2.25 0.25 0:25 0
Hematite Fe2 O3 6.50 7.00 9.50 9:50 24.50
Periclase MgO 7.50 7.50 15.00 15:00 15.00
Siderite FeCO3 0.50 0.50 1.00 1:00 5.00
Gypsum CaSO4 2H2 O 23.50 23.00 44.50 44:50 44.50
Calcium oxide CaO 29.25 29.25 23.25 18:25 0
Kaolinite Al4 Si4 O10 .OH/8 2.50 2.50 5.00 5:00 10.00
Enstatite MgSiO3 0 0 0 5:00 0
Unidentified 28.00 28.00 1.00 1:00 1.00
5.7.3 Simulation of Mineral Matter Transformation
The mineral matter composition was determined on the basis of qualitative analysis
and analysis of coal used and calculated based on the presented approach of
chemical element balancing. This results in the classification of raw minerals shown
in Table 5.17.
For the simulation of mineral transformation using Lagrangian approach follow-
ing boundary conditions are set:
• the number of simulated particle trajectories was determined by preliminary tests
on approximately 110 000 trajectories, which represents a compromise between
accuracy of the results and the required computation time.
• if a kinetic approach is available for mineral matter transformation reaction, it

will be used.
• reactions for which no kinetic approach is available will be calculated by using
an equilibrium approach.
Potential mineral matter transformation reactions, which result from the raw
mineral matter, are shown in Table 5.18.
Table 5.18 Considered mineral matter transformation reactions for the simulation of kinetic
(KIN) and equilibrium (EQU) approach
Approach
Reaction KIN EQU
xFeS2 + (2x-1)O2 $ Fex S + (2x-1) SO2 x
3Fex S + (2x + 3) O2 $ x Fe3 O4 + 3 SO2 x
FeS2 $ FeS + 0.5 S2 x
Fex S $ x Fe + 0.5 S2 x
Fe3 O4 $ 3 FeO + 0.5 O2 x
3 Fe2 O3 $ 2 Fe3 O4 + 0.5 O2 x
3 Fe2 O3 + CO $ 2 Fe3 O4 + CO2 x
Fe3 O4 + CO $ 3 FeO + CO2 x
Fe + 0.5 O2 $ FeO x
3 FeO + 0.5 O2 $ Fe3 O4 x
2 Fe3 O4 + 0.5 O2 $ 3 Fe2 O3 x
FeO $ Fe + 0.5 O2 x
2 FeO + 0.5 O2 $ Fe2 O3 x
2 Fe + 1.5 O2 $ Fe2 O3 x
FeCO3 $ FeO + CO2 x
3 FeCO3 $ Fe3 O4 + 2 CO2 + CO x
CaSO4 2H2 O $ CaSO4 + 2 H2 O x
CaSO4 $ CaO + SO2 + 0.5 O2 x
CaCO3 $ CaO + CO2 x
CaO + CO2 $ CaCO3 x
Al4 Si4 O10 .OH/8 $ 2 (Al2 O3 2SiO2 ) + 4 H2 O x
Al2 O3 2SiO2 $ Al6 Si2 O13 + 4 SiO2 x
Fe2 O3 + CaO $ CaFe2 O4 x
Fe2 O3 + 2 CaO $ Ca2 Fe2 O5 x
3 CaFe2 O4 $ Ca2 Fe2 O5 + CaFe4 O7 x
CaFe4 O7 $ Fe2 O3 + CaFe2 O4 x
MgO + Fe2 O3 $ MgFe2 O4 x
MgFe2 O4 $ MgO + Fe2 O3 x
3 CaO + 3 MgO + 3 SiO2 $ Ca3 Mg(SiO4 )2 + Mg2 SiO4 x
Mg2 [Si2 O6 ] $ Mg2 [Si2 O6 ]
Particle
Temperature
[°C]
1200
1100
1000
900
800
700
600
500
Fig. 5.27 Particle trajectories with temperature distribution
Top
Rear wall Front wall
Deposition rate [kg/(ms2)]
0 1E-6 2E-6 3E-6

Bottom
Fig. 5.28 Deposits on the combustion chamber walls (based on 14 000 000 particle trajectories)
Figure 5.27 shows an example of 60 particle trajectories and the local particle
temperature. In Fig. 5.28 the resulting deposit structure on the combustion chamber
walls is shown. As bonding criterion a softening temperature of 1100 ı C is assumed.
After entering the combustion chamber particles are deflected by the flow in the
direction of the front wall and be distracted by the swirling either in the direction
of the flue gas duct and outlet or in the back-flow area. The maximum particle
temperatures are reached in the middle of the furnace in the region of the front wall
and are in the range of 1000–1250 ı C. Compared to the gas temperature, which has
Minerals sum mcomp /mcomp,Fur,En[kg/kg]

1.00 0.30
minerals sum
Minerals m mineral /mcomp,Fur,En[kg/kg]

CaSO4
Ca2Fe2O5
MgO 0.25
0.75 others
CaCO3
CaSO4(H2O)2 0.20
Al4((OH)8 Si4O10)
Fe3O4
Fe2O3
0.50 0.15
SiO2
Si 2 Al6O13
MgSiO3
0.10
0.25
0.05
0.00 0.00
0 1 2 3 4 5
Distance from burner inlet, x-direction [m]
Fig. 5.29 Mineral matter distribution summed and related to overall mass at furnace exit; kinetic
and equilibrium approach
a maximum of 980 ı C in this area, thus resulting in the particles over temperatures
of up to 270 ı C, because of the combustion reactions of the particles.
Deposits arise on the combustion chamber bottom, the front wall, and the ceiling.
The investigations of the mineral matter transformation are related only to the
combustion chamber deposits on the bottom because the deposits on the combustion
chamber walls in the underlying technical test were not significant and could not be
quantitatively detected.
The results of the mineral transformation are shown in Figs. 5.29 and 5.30.
Figure 5.29 shows the summarized relative proportion of minerals in the x-direction
related to the total deposition at the combustion chamber end. Only the minerals
are listed whose mass fraction at the combustion chamber end is more than 0.5 %.
Due to the high calcium content of the coal, the Ca-bearing minerals such as
anhydrite, srebrodolskite (Ca2 Fe3C2 O5 ), calcite, and gypsum, which are formed from
the originally existing gypsum and calcium dominate. The formation of a major
proportion of magnesioferrite (MgFe2 O4 ) cannot be seen. This can be explained by
the fact that after less flight time the particles have already reached temperatures
which are above the decomposition temperature (see Fig. 5.27). At temperatures
above 887 ı C magnesioferrite decomposes into the periclase and hematite, which is
then converted to srebrodolskite by the present calcium oxide.
The kaolinite dehydroxylation which is calculated by kinetic approach is slow,
so that the proportion of kaolinite (Al4 Si4 O10 .OH/8 ) in the deposits is greater than
the metakaolinite (Al2 O3 2SiO2 ) portion.
Mineral mass fraction in relation to overall ash content of each mesh segment [kg/kg]
0 0.1 0.2 0.3 0.4 0 0.1 0.2 0.3 0.4

CaSO4 Ca2Fe2O5
0 0.1 0.2 0.3 0.4 0 0.04 0.08 0.12 0.16

CaSO4(H2O)2 CaCO3
0 0.04 0.08 0.12 0.16 0 0.025 0.05 0.075 0.1

MgO Al4((OH)8 Si4O10)
0 0.01 0.02 0.03 0.04 0 0.01 0.02 0.03 0.04

MgSiO3 Fe3O4
0 0.01 0.02 0.03 0.04 0 0.01 0.02 0.03

Fe2O3 SiO2
0 0.01 0.02 0.03 0 0.1 0.2 0.3

Si 2 Al6O13 others
Deposition rate Rear wall
Deposition rate [kg/(m2s)] Burner Flue gas

inlet channel
0 1E-5 2E-5 3E-5 4E-5 5E-5
0 1 2 3 4 [m]
Front wall
Fig. 5.30 Mineral matter distribution on furnace bottom
The formation of merwinite (Ca3 Mg(SiO4 )2 ) does not occur due to the necessary
higher reaction temperatures. Simultaneously, the free calcium is converted at lower
temperatures to form calcium carbonate or srebrodolskite.
The deposition rate increases at the end of the combustion chamber through
the sluggish behavior of the large particles in the regions in the flow deflection.
Therefore, the increase primarily relates to the minerals present in particle class 5.
The local distribution of minerals in the deposits on the combustion chamber
bottom is shown in Fig. 5.30.
5.7.4 Comparison of Measurement and Calculation
The measurement campaign to measure the data later on used for comparison with
the simulation results was carried out over a test period of about 27 h, in which
about 2.2 t brown coal dust from the Hambach mine (Rhenish brown coal area)
were combusted. In addition to temperature and velocity measurements for flow
characterization occurring deposits were located in the combustion chamber area
and chemically analyzed.
The measured temperatures in the combustion chamber were usually well below
1000 ı C, which meant that in the test period no areas of the combustion chamber
were recognizable affected by slagging. On the walls a fouling layer was recognized.
This consisted of adhered ash particles and was easily cleaned off. A quantification
of the amount of fouling layer was not possible. For comparison with the simulation
results, therefore, only the deposits on the combustion chamber bottom were
considered.
The formation of deposits on the bottom is largely determined by the gravity
force acting on the particles. Since the formed layer does not consist of firmly
adhering particles, the local deposition is influenced by the flow forces and can
lead to wind-blown dispersals. Since this phenomenon is not considered in the
fluid dynamics and thus no general statements can be derived from a comparison
of local deposition rates, the bottom of the pilot plant was divided into four areas.
The deposition rates for these areas were calculated by the amounts of deposited
material and test duration time (see Fig. 5.31).
For the areas A, B, and C, the deposits were analyzed for mineral matter
components and compared to the simulation results. Unidentified ingredients have
been excluded from the results. Figure 5.32 shows the results.
The largest deviation provides the comparison of quartz deposits. One reason for
this could be caused by the distribution of raw minerals calculated from the oxide
analysis of the coal, in which a large proportion of quartz is assigned to kaolinite,
which is not converted back into quartz. Furthermore particles of the largest class
of particles 5, which represents the largest portion of total deposits (80 %), contain
no quartz, which has led to low quartz portion in the calculated deposits. In the
ash deposits also no kaolinite was found, so that quartz may occur in other mineral
involvement in the raw minerals. The detected calcium oxide content in the region
A does not occur in the simulation. On the other hand, calculated contents of
magnetite, mullite, enstatite, and hematite were not detected in the ash analysis of
the test campaign. However, their share in the calculation results are low.
Flue gas
Dimensions in [mm] Bottom deposition

of pilot plant
Flue gas channel
Area Deposition rate
[g/h]
A 144
Combustion chamber
B 259
Burner C 137
D 184
A B C D
sum 724
1290 1310 1290 940
Coal / air
Fig. 5.31 Ash deposition divided into furnace areas - measurements
Area A Measurement Calculation Area B Measurement Calculation

Mass-% Mass-%
40 40
30 30
20 20
10 10
0 0
Si 2
Al 4 (H 2O 2
Ca 2
SiO
Fe 2
Si 2
Ca
Al 4 (H 2O 2
Fe 3 ) Si 4
Mg
Mg
Ca 2
Ca
SiO
Fe 2
Ca
Ca
Ca
Fe 3 ) Si 4
Mg
Mg
Ca
Ca
Ca
((O
((O
SO 4
O
Al 6
CO 3
SO 4
SO 4
O
Al 6
CO 3
O
SO 4
SiO
O3
O4
O
SiO
O3
Fe 2
O4
Fe 2
2
2
O 13
O 13
H 8
H 8
O5
O5
3
3
)
)
O 10
O 10
)
)
Area C Measurement Calculation Sum Measurement Calculation

Mass-% Mass-%
40 40
30 30
20 20
10 10
0 0
Si 2
Al 4 (H 2O 2
Ca 2
SiO
Fe 2
Si 2
Ca
Al 4 (H 2O 2
Fe 3 ) Si 4
Mg
Mg
Ca 2
Ca
SiO
Fe 2
Ca
Ca
Ca
Fe 3 ) Si 4
Mg
Mg
Ca
Ca
Ca
((O
((O
SO 4
O
Al 6
CO 3
SO 4
SO 4
O
Al 6
CO 3
O
SO 4
Si O
O3
O4
O
SiO
O3
Fe 2
O4
Fe 2
2
2
O 13
O 13
H 8
H 8
O5
O5
3
3
)
)
O 10
O 10
)
)
Fig. 5.32 Comparison of mineral matter content: measurement - calculation
Table 5.19 shows deposition rates for the furnace areas and the total deposits.
To check whether the modeling of mineral transformation improves the trajecto-
ries deposition forecast, another simulation of particle trajectories was performed,
Table 5.19 Comparison of the deposition rates between measurement and calculation
Deposition in combustion
Sum Deviation Chamber area [mass-%]
[g/h] [%] A B C D
Measurement 724 19.9 35.8 18.9 25.4
Simulation without 651 10:1 20.9 44.0 17.9 17.2
mineral matter
transformation
Measurement with 739 2.1 21.5 43.2 16.3 19.1
mineral matter
transformation
which starts from the inert behavior of the ash. The results were also compared with
the measurement.
With respect to the total deposition there is a clear improvement when using the
mineral matter transformation approaches. The result is an overestimation of the
deposition rate of 2.1 %. It can be assumed that by secondary reactions of coal and
coke as well as changes in the mineral substance (e.g., gypsum dewatering) the mass
of the deposits is reduced.
The distribution of the deposits on the combustion chamber areas shows the
simulation both with and without mineral conversion to a clear overestimation in
the combustion chamber area B. The tendency of the distribution to the deposition
areas is confirmed by the simulation, however.
Overall, it appears that the modeling of mineral transformation approaches on the
particle trajectories causes an improvement of the deposition forecast. The use of the
equilibrium approach is beyond the ability to expand the base of the kinetic data for
the reaction processes and results in the simulation of the pilot plant especially in
the Ca-bearing minerals in very good agreement with the investigated ash deposits.
Chapter 6
Boiler Simulation—Simulating the Water
and Steam Flow
H. Walter and K. Ponweiser
6.1 Types of Steam Generators
In boiler construction—depending on the fuel used—we distinguish between

“conventional” systems (those that use fossil fuels like oil, gas, or coal) and nuclear
plants in which nuclear fuels such as 235 U are used. The following summary of boiler
systems, however, only addresses fossil fuel-fired plants. A brief overview on the
main features of reactor theory and nuclear fission, as well as on the construction of
nuclear reactors is given in Thomas (1975), Ziegler (1983), Ziegler (1984), Ziegler
(1985), Strauß (1992), Weston (2007), Kok (2009), Todreas and Kazimi (2012), or
Oka (2014).
Fossil fuel-fired boilers can basically be subdivided into two classes:
• shell boilers and
• water-tube boilers.
In shell boilers (see Fig. 6.1), the water to be evaporated is in a cylindrical
container with a flat bottom. The heating surface lies below the water level; it
consists of flue tubes (smoke tubes) through which flue gas flows and a flame tube.
Today, the shell boiler is usually designed as a flame-tube/smoke-tube boiler in a
three pass design, suitable for the combustion of solid, liquid, and gaseous fuels—it
is used for smaller steam mass flow rates (8 to 10 kg/s) and an operating pressure of
up to 25 bar. For more information on shell boilers, please refer to Thomas (1975),
Doležal (1990), Netz and Wagner (1994), Brandt (1999b), or Lehmann (1990).
In contrast to shell boilers, in the water-tube boiler, the water or water-steam
mixture flows in the tubes and the flue gas flows around the tubes. Depending on the
H. Walter () • K. Ponweiser

e-mail: heimo.walter@tuwien.ac.at

524 6 Boiler Simulation—Simulating the Water and Steam Flow
Superheated steam Feed water
Flame tube
Fig. 6.1 Sketch of a flame-tube/smoke-tube boiler
4 Drum 4 Drum 4
3 3 3
2 2 2
5
1 1 1
Natural circulation Assisted circulation Once-through

forced circulation
(Once-through)
4 4 1 Feed water pump

Water 2 Preheater
Cyclone + separator
3 3 3 Evaporator
leveling
4 Superheater
2 vessel(s) 2 5 5 Recirculation pump
1 5 1
Once-through boiler Once-through with

with part-load recirculation superimposed circulation
Fig. 6.2 Boiler systems
circulation system involved, water-tube boilers are subdivided into

• natural circulation boilers,
• assisted-circulation boilers and
• once-through boilers (with and without superimposed circulation).
In addition to the three basic flow patterns, Fig. 6.2 also shows the circuits for
the once-through boiler with superimposed circulation (full-load circulation) and
part-load recirculation (part-load circulation).
6.1 Types of Steam Generators 525
The different types of water-tube boilers have the following characteristics:

1. In a once-through boiler with and without part-load circulation in continuous
operation at sub-critical pressure, the evaporation end point is variable, while in
natural, assisted, and once-through boilers with full-load circulation it lies in the
drum or in the water separator.
2. In continuous operation in the case of the once-through boiler with and without
part-load recirculation, the evaporator pressure drop is applied by the feed water
pump; in the case of the once-through boiler with superimposed circulation
(or with part-load circulation), it is applied by the recirculation pump and by
buoyancy in the case of natural circulation.
6.1.1 Natural Circulation Steam Generator
In this type of water-tube boiler, the flow for cooling the evaporator tubes results
from the difference in density of the working medium in the downcomers and risers
(see Fig. 6.23 in Sect. 6.4.1). The water-steam mixture which forms in the heated
evaporator tubes is less dense than the water in the (mostly) unheated downcomers
and this causes a buoyancy force. This in turn generates water circulation in the
communicating system, comprised of downcomer, header, riser, and drum. In the
drum, the separation of the water-steam mixture is carried out—in the simplest case
by force of gravity. Better separation of the two-phase mixture is obtained in cyclone
separators, which are also used at higher boiler design pressures. While the saturated
water is fed to the drum and is thus fed to the downcomer again, the saturated
steam leaves the drum in the direction of the superheater. The water circulation
governs itself independently through the amount of supplied heat. With increasing
pressure, the density difference decreases in the downcomer and evaporator tubes
of the natural circulation boiler. The physical limit for the operating range of this
boiler design is the critical pressure, at this point the difference in density between
the two phases (liquid and steam) disappears, so no more steam separation can occur
in the drum. The practical limit for the operating pressure of the drum is around 180
bar, because as the pressure increases, the evaporation heat continually decreases,
gradually reducing the ratio of the evaporation surface to the total heating surface.
As mentioned above, if cyclones are used to improve water separation, the live steam
pressures amount to roughly 160 bar, due to the high pressure losses in the cyclone
separators and superheaters (Leithner 1983a).
One important parameter for the water circulation of a steam generator is the
circulation number UD . It expresses the ratio of the total mass flow mP compl circulating
in the evaporator to the generated steam mass flow mP D . It is calculated from
mP compl 1
UD D D (6.1)
mP D xD
Table 6.1 Circulation Pressure [bar] Boiler capacity [t/h] Circulation number
number figures for natural
circulation boilers, (Lin 170–190 800 4–6
1991b) 140–160 185–670 5–8
100–120 160–420 8–15
20–30 35–240 15–25
15 20–200 45–65
15 100–200
Table 6.1 lists typical circulation numbers of natural circulation boilers, depend-
ing on design pressure and the boiler capacity.
As can be seen in Table 6.1, the circulation decreases as the pressure increases—
i.e., the steam content xD of the working material at the evaporator outlet rises
with increasing pressure. This means that we must pay special attention to the
heat transfer conditions at higher pressures. In designing the evaporator, we must
therefore ensure that the boiler tubes are sufficiently cooled in both steady-state and
transient operating conditions. To this end, evidence of sufficient distance from the
boiling crisis (film boiling or dry-out) must be provided (see Sect. 2.7.1). As can be
seen in Eqs. (2.282) to (2.289), the critical vapor content depends on the operating
pressure and the heat flow density. This is why an oil-fired boiler with a heat flow
density of around 550 kW/m2 requires a higher circulation number than a coal-fired
boiler with roughly 300 kW/m2 (Brockel et al. 1985).
In the case of inclined or horizontal evaporator tubes (as implemented in vertical
heat recovery boilers, for instance), the Froude number (Eq. (2.302)) modified by
Kefer (1989a) must also be checked for all operating conditions. According to Hein
et al. (1982), the orientation of the tube has no influence on the location of the
boiling crisis if the Froude number is Fr 10. With Froude numbers Fr < 3,
however, the tube location has a very important influence, since the boiling crisis
in horizontal tubes can occur on the upper surface of the evaporator tube with only
very minimal steam contents (also see Sect. 2.7.1).
As described above, the evaporation end point in natural circulation boilers
lies in the drum and is thus fixed in place. An equalization of heat absorption
displacements and the constancy of the live steam temperature are therefore only
possible through the use of injection, unless the heat absorption in the economizer or
in a (possibly existing) convection evaporator provides an appropriate equalization
(Leithner 1983a). Any evaporation that occurs in the economizer is not harmful to
the natural circulation boiler, because a separation of the two-phase mixture occurs
in the drum.
The preferred operation method for natural circulation boilers is fixed-pressure
operation, but these boilers are also used in sliding-pressure operation. The lim-
itation of the rate of pressure change is, however, disadvantageous for both load
increase and load reduction, due to the thermal stresses in the thick-walled structural
component of the boiler. This limitation applies to the components that lie in the
saturated steam zone. The natural circulation boiler is therefore only suitable for
sliding-pressure operation under certain conditions, since the load variation is linked
to a change in pressure—and consequently to a change in the boiling temperature.

The boiling temperature changes greatly with pressure, particularly in the low-
pressure zone. The result of this is that even if the boiler is generally used in
modified sliding-pressure operation, fixed-pressure operation is applied at this load
range (Leithner 1983a).
As per Leithner (1991a), for a thick-walled component, which has been designed
in accordance with TRD1 301, Annex 1, the time required in minutes for a
temperature change (disregarding the non-quasi-steady-state start and end of a
temperature and pressure increase) can be calculated by means of
2 q 3
p ˇa42
a3 2a4 7 ˇˇ
2 2
25 1 6 a 4 C a 3 2a 4 C a 3
Dp 4ln q C 2 arctan 2 5ˇ (6.2)
2 a1 a33 a24 a3 2a4 C a23 a3 a24 ˇ
a41
if the temperature increase occurs with the individual, permissible temperature

transient w# in each case. Equation (6.2) represents the closed-form solution of the
integral
Zp2
d#s d
D dp (6.3)
dp d#
p1
The coefficients a1 to a3 in Eq. (6.2) result in the following:

r
w#2 w#1 a2
a1 D a2 D w#2 a1 p1 and a3 D 4
p2 p1 a1
Here w#1 is the permissible rate of temperature change in K/s at one bar pressure
and w#2 the permissible rate of temperature change in K/s at operating pressure p2 .
The coefficient a4 in Eq. (6.2) is representative of the two integration limits a41 D
p p
42 D
4 p and a 4 p .
1 2
In the derivation of Eq. (6.2), the following approximate conditional equations
for determining the boiling temperature
p
#s 100 4 p (6.4)
and the change in boiling temperature with a change in pressure
d#s
25p0:75 (6.5)
dp
1
Technical Regulations for Steam Boilers. Published on behalf of the German Steam Boiler
Committee of the Association of Technical Supervisory Societies (TÜV) Essen, Carl Heymann
Verlag KG, Cologne.
Table 6.2 Start-up times for drum and cyclones with an increase in the operating pressure
(Leithner 1983a)
Start-up time [min]
Component Drum Drum Drum Cyclone Cyclone
Material WB 36 WB 36 WB 36 WB 36 13 CrMo 44
100 % Pressure [bar] 72.8 141 185 192 286
Inner diameter [mm] 1620 1532 1680 585 420
Wall thickness [mm] 41 84 116 46 74.3
#1 [K] 8.1 9.5 8.3 9.8 15.4
#2 [K] 71.1 64.9 67.4 63.5 50.0
w#1 [K/min] 8.7 2.3 1.0 7.0 4.0
w#2 [K/min] 75.8 15.4 7.7 45.2 12.8
, 1 bar, 100 % p [min] 9.74 56.5 137.7 21.42 55.6
, 2 bar, 100 % p [min] 7.85 48.6 120.2 18.82 50.9
, 5 bar, 100 % p [min] 5.24 36.9 92.8 14.83 43.5
, 10 bar, 100 % p [min] 3.39 27.4 70.4 11.47 36.8
, 30 %, 100 % p [min] 1.68 9.5 20.6 3.46 12.0
were used. The temporal rate of the change of temperature d=d# in Eq. (6.3) was
used in accordance with TRD 301, Annex 1:
d# p p1
D w# D w#1 C .w#2 w#1 / (6.6)
d p2 p1
Table 6.2 shows the start-up times required (with pressure changes of 1 bar,
2 bars, 5 bars, 10 bars and 30 % of the operating pressure up to full-load operating
pressure) for different boiler operating pressures, wall thicknesses, inside diameters,
and permissible temperature change rates w# or wall temperature differences #.
The sensitivity of the natural circulation system to rapid pressure reductions
is yet another disadvantage of this boiler type. A too-rapid drop in pressure can
cause vapor formation in the boiler’s downcomers—and this can in turn lead to
malfunctions in the water circulation. If this effect occurs in an evaporator tube, it
can result in the permissible temperature being locally exceeded, which can damage
the tube. According to Strauß (1992), the permissible pressure-lowering rates of
typical plants lie between 6 and 8 bars per minute.
One advantage of the natural circulation boiler is storage capacity, due to the
large volumes of water in its network of tubes. This means that if a pressure
drop occurs due to sudden steam extraction, the heat in the liquid is released as
evaporation heat, thus producing additional steam. According to Lehmann (1990),
the relative storage capability is approximately 2 to 2.5 kg of steam per % of
pressure drop and per kg/s steam output. It should also be mentioned that the natural
circulation boiler under normal circumstances requires no special starting device—
and compared to the other boiler types, it has a lower feed water pump power
consumption. The mass flow density in the evaporator also increases along with
Evaporator flow
>500
Once-through Once-through steam Natural circulation
steam generator generator with steam generator
full-load circulation
100 100 100

% % %
Circulation Circulation Natural circulation
50 50 50
Supply Supply Supply
0 0 0
0 50 % 100 0 50 % 100 0 50 % 100
Steam rating
Mass flow density in the evaporator
3000 3000 3000
kg kg kg
m2 s m2 s m2 s
2000 2000 2000
Minimum load
1000 1000 1000
0 0 0
0 50 % 100 0 50 % 100 0 50 % 100
Steam rating
Fig. 6.3 Flow and mass flow density in the evaporator, (Leithner 1983a)
the heating; and this should generally be sufficient to enable a good cooling of the
evaporator tubes (Fig. 6.3).
6.1.2 Assisted-Circulation Boilers
The assisted-circulation boiler has basically the same structure as the natural
circulation boiler (Fig. 6.2). The difference between the two circulation systems is
the circulation pump additionally implemented in the evaporator of the assisted-
circulation boiler. This provides extra support for the thermal buoyancy in the flow
through the boiler tubes. The drum pressure of the assisted-circulation boiler can
therefore be increased up to around 200 bars ( 180 bars steam pressure). The
arrangement of the circulation pumps is carried out at the lowest point of the
downcomers. The additional static pressure (created by the working fluid in the
downcomer) causes the operating point of the circulation pump to come to rest
slightly to the left of the boiling curve. This has a positive effect on the pumps,
because the risk of cavitation applies when the saturated steam temperature is
reached. As in the natural circulation boiler, the evaporation end point is in the
drum.
The water circulation impressed by the circulation pump permits greater freedom
in the geometric design of the evaporator tubing, which is thus independent of
the drum location. In comparison to a natural circulation boiler, this is extremely
advantageous if, e.g., a heat recovery or process boiler is to be subsequently installed
in an existing, spatially confined system or if additional cooling elements are to be
implemented. In spite of the associated higher flow resistance, smaller diameters can
be selected for the evaporator tubes, resulting in thinner walls and material savings.
The occurrence of a critical heating surface load at high operating pressures can be
prevented by selecting a suitable mass flow. A uniform distribution of the working
fluid is achieved by installing throttling orifices in the individual evaporator tubes at
the inlet. In consideration of the performance of the circulation pump, the circulation
numbers for the assisted-circulation boiler should be kept small—as per Lehmann
(1990), they should generally lie between 3 and 10 at a pressure difference of around
2.5 bars. Sufficient stability in the parallel flow through the evaporator tubes and a
sufficiently large mass flow (to avoid a boiling crisis) are the criteria for selecting
the circulation number.
The mass flow density in the combustion chamber of the assisted-circulation
boiler is approximately constant with the load and is thus independent of the heat
flow density.
6.1.3 Once-Through Boilers
In contrast to the natural circulation system, the working medium in the once-
through system is forced through all the heating surfaces (preheater, evaporator, and
superheater) with the aid of the feedwater pump. One disadvantage here compared
to the natural circulation system is the higher power consumption of the feedwater
pump.
Once-Through Boiler, With and Without Part-Load Circulation
This boiler type is mainly used in the field of higher pressures and where a greater
degree of operational flexibility is required. The steam parameters are only limited
by the material of the boiler elements.
In contrast to drum boilers and once-through boilers with full-load circulation,
the once-through boiler has a variable final evaporation point—the working fluid
is thus completely evaporated in a single pass. A single-phase, sub-cooled flow of
water exists prior to its entering the evaporator; after the final evaporation point, a
single-phase steam flow then exists. The flow must also pass through the sites of
the boiling crises. Depending on the boiler load, the final evaporation point can
shift locally. In the so-called Benson boiler, which was originally designed for
supercritical pressures, the final evaporation point is shifted to an area above the
evaporator in the transitional zone leading to the superheater—this particular area is
not so intensively heated by the flue gases and is referred to as a residual evaporator.
In the Sulzer system, the steam is separated from the water in a water separator,
similar to that which occurs in the drum of an assisted-circulation boiler. The
evaporator and superheater areas are again clearly defined for all load conditions. A
variable final evaporation point enables us to move heat absorption changes between
the combustion chamber and the convection part of the boiler within the range of
the permissible wall temperatures. In this case there is also no limitation to the heat
intake in the combustion chamber through the two-phase mixture of the working
fluid—so the combustion chamber’s design can be based solely on firing-technical
aspects.
In once-through boilers, the water flow through the heating surfaces is linearly
dependent on the load. A minimum load of 35–40 % is therefore necessary in order
to ensure sufficient cooling of the heating surfaces. A bypass is usually provided in
order to achieve better part-load performance—this bypass feeds the water (which
has accumulated in the bottle) back to the feedwater line at a point either ahead of
or after the preheater; this is done by means of a circulation pump (Fig. 6.2, once-
through boiler with part-load circulation). With this low-load device, the mass flow
density is kept constant, enabling low loads below 40 % to be driven without water
loss.
The minimum load point is important for the designing of a once-through boiler
(see Fig. 6.3). This represents the lowest boiler load at which a pure once-through
operation can take place and at which reliable cooling of the evaporator tube walls
is ensured—and this is also the point at which the smallest mass flow density
occurs in the evaporator (> 700 kg/(m2 s)). This mass flow density defines the
number of evaporator tubes (that can be used) for a vertical tubing installation on
the combustion chamber walls—however, the number of tubes is generally less
than what is actually required. A helically wound combustion chamber wall must
therefore be used (see Fig. 6.4a). Furthermore, the definition of the tube diameter
and pitch is not freely selectable, because the pressure loss in the evaporator coil
and the permissible material temperature must be observed.
One way to increase the number of combustion chamber tubes is by using
internally rifled tubes (Fig. 6.4b). This tube geometry improves heat transfer in the
two-phase region, thereby permitting lower mass flow densities for cooling pur-
poses. The higher pressure loss associated with this is, however, disadvantageous.
Relationships for the calculation of the heat transfer and pressure loss in internally
rifled tubes can be found in, e.g., Chen et al. (1991), Kitto and Wiener (1982),
Iwabuchi et al. (1985), Köhler and Kastner (1986), Matsuo et al. (1987), Nishikawa
et al. (1973), Zheng (1991a), Zheng et al. (1991b), Watson et al. (1974), Xu et al.
(1984), Swenson et al. (1962), or Nishikawa et al. (1974).
Due to the high number of parallel evaporator tubes connected together by
common inlet and outlet headers, there may be temperature variations between
the individual evaporator tubes. This can be caused by heating differences and
a) b)
Internally-rifled tube
Once-through Once-through with

superimposed circulation
Fig. 6.4 (a) Evaporator wall construction for a once-through boiler, (b) internally rifled tube
by different flow resistances due to, e.g., different tube lengths, tube roughnesses,
welds, an unequal number of tube bends, etc. Heating differences may be caused by,
e.g., design-related differences in the heated lengths (e.g., caused by different bends
in the burner openings), by locally differing fouling of the heating surfaces, and by
the furnace installation itself (e.g., burner levels in operation, asymmetries).
Different heating and/or flow resistances in the individual tubes cause a change in
the mass flow rate, which in turn results in differences in temperature or enthalpy at
the outlet of the evaporator tubes. In a more intensively heated tube in a tube group,
an increase or decrease of the mass flow is dependent on the relationship of the
frictional pressure loss, the static height and the density of the two-phase mixture—
and thus on the location of the heating difference. In an once-through boiler, friction
pressure loss generally dominates—and this means that a more intensively heated
tube in a tube group will evince a lower mass flow—and thus have a higher outlet
temperature than we would expect to be caused by the more intensive heating alone.
The evaporator tubes of the once-through boiler must therefore also be checked for
static instability (see Sect. 6.4.1).
The decrease of the mass flow in the more intensively heated tubes can result
in a change in the heat transfer inside the tube (e.g., reaching the critical heat flow
density or the critical vapor mass fraction at the point of highest heat flow density),
which in turn can lead to failure of the tube.
Different resistances in one tube could be completely equalized by the instal-
lation of additional resistances (e.g., baffles or throttles) in the other tubes at the
same location. However, the implementation of the additional resistance at the same
position is generally not feasible, which means that the correction resistance needs
to be installed at another location (usually at the tube inlet, since at this point the
mass flow is only subject to minor change and an exactly defined state exists. Here
it is also very important that the fluid is present in a single-phase state. Installing
baffles in the area of the coexisting phases can lead to a reduction in the stability
of the boiler. See Sect. 6.4.2). This is disadvantageous in that equalization is not
uniformly advantageous for all operating conditions.
One further advantage the once-through boiler has should also be mentioned
here: simply because it has no thick-walled components comparable with the drum,
it is especially suitable for sliding-pressure and rapid startup systems (within the
range of permissible thermal stresses). And the live steam temperature can also be
kept nearly constant over a wide load range.
Figure 6.5 shows the development of the net efficiency of steam plants in Europe.
As can be seen from the diagram, efficiency has improved greatly since the late
1980s. According to Weissinger and Dutt (2004), there was a 7.2 % increase in the
efficiency of hard coal-fired plants in the period from 1985–2000 and around 2 %
of that was due to improved turbine efficiency, 1.5 % was thanks to a reduction
in the condenser pressure, roughly 0.4 % was accredited to process optimization,
about 2 % was due to an increase of steam parameters, and approximately 1.3 %
was thanks to other measures—these calculations were based on a 38 % degree of
efficiency. We can see from this just how important an increase in steam parameters
is for improving efficiency.
The increase in steam parameters of the once-through boiler is limited only
by the material of the boiler elements. Great efforts have therefore been made in
recent years to develop new materials with improved properties for use in steam
power plants. Steels today allow steam temperatures of around 600 ı C to 620
ı
C and pressures of around 300 bar (Chen and Scheffknecht 2003). According to
55
once-through technology
175 bar / 540 °C / 540 °C
Evaporator pressure)
50
1. Supercritical plant
Introduction of the
Efficiency [%]
(240 - 280 bar
45
280 bar / 600 °C / 620 °C
260 bar / 580 °C / 600 °C
240 bar / 550 °C / 570 °C
40
35
30
1950 1960 1970 1980 1990 2000
Year
Fig. 6.5 Development of the efficiency of steam plants in Europe (Stamatelopoulos et al. 2003)
Containment wall Heating surface tubes HP outlet header
2010
~
~ HCM 12 (?) Nickel base Nickel base
Nickel base
1998 9 - 12 %
Chrome steel
7 CrMo VTiB 10 10 Austenite E9 11, P 92, P 122
HCM 2S
1995
13 CrMo 4 4 X20 CrMoV 12 1 Austenite X20 CrMoV 12 1 P 91
260 270 290 350 260 270 290 350 260 270 290 350 bar
550 580 600 700 550 580 600 700 550 580 600 700 °C
570 600 620 720 570 600 620 720 570 600 620 720 °C
Fig. 6.6 Materials development and steam parameters (Stamatelopoulos and Weissinger 2005)
Stamatelopoulos and Weissinger (2005), this leads to net efficiencies of 45 % to

47 % for hard coal-fired plants and 41 % to 43 % for lignite-fired power plants (see
also Epple et al. (2004) and Breuer and Altmann (2005)). The power range of these
systems varies between 300 MWel and 1100 MWel .
Figure 6.6 shows an overview of currently available materials (or materials under
development) for various critical components of the boiler with different steam
parameters.
In order to increase efficiency further, in the 1990s the power plant manufacturers
and operators take the decision to develop a supercritical steam cycle with a
maximum steam temperature of around 700 ı C to 720 ı C and a pressure of approx.
350 bar to 370 bar. This coal-fired boiler should have a net efficiency of more than
50 % (Kjaer et al. 2002; Bauer et al. 2003).
The materials to be used had to satisfy various requirements, depending on their
location (thick-walled components such as headers and tubing, evaporator walls,
and the final stages of superheaters and reheaters). In general, the new materials
would have to possess higher levels of creep rupture strength related to time, better
corrosion-resistant properties and better weldability and moldability.
The new ultra-critical coal-fired steam generators can build on the experience
gained in recent decades with supercritical plants. This will reduce the risk
associated with the introduction of the new 700 ı C technology to a manageable
number of critical components, which will have to be tested in advance. More
information on the technology of the ultra-critical boiler and the materials in
development can be found in, e.g., Tippkötter et al. (2003), Uerlings et al. (2008),
Epple et al. (2004), Breuer and Altmann (2005), Köster et al. (2001), Kjaer et al.
(2002), Stamatelopoulos and Weissinger (2005), Chen and Scheffknecht (2002),
Chen and Scheffknecht (2003), Bauer et al. (2003), Kern and Wieghardt (2001),
or Meyer et al. (2008).
6.1.4 Once-Through Boiler with Full-Load Circulation
A schematic diagram of the once-through boiler with full-load circulation is

illustrated in Fig. 6.2. This type of boiler can be operated at almost subcritical
( 200 bar) or supercritical (> 250 bar) pressures, e.g. the CE-Combined
Circulation boiler, which has throttle valves arranged behind the evaporator to
maintain supercritical pressure even at startup (Strauß 1985).
The water-steam mixture issuing from the evaporator is separated in a water
separator. The resulting residual water is mixed with the feedwater from the
preheater (Eco) and cooled during this process. The working fluid is then supplied
to the evaporator with the aid of a circulation pump. The circulation number of
the once-through boiler with superimposed circulation amounts to around 1.3 to
1.7, so simple cyclones are sufficient for water separation. The final evaporation
point is retained in the water separator. As in the natural circulation system, the
equalization of heat absorption displacements and the constancy of the live steam
temperature in once-through systems with full-load circulation are therefore only
possible through the use of injection—unless the heat absorption in the economizer
or in a (possibly-existing) convection evaporator provides appropriate equalization
(Leithner 1983a). In contrast to the natural circulation system, no evaporation may
occur in the preheater, since steam might get into the circulation pump and this can
lead to cavitation in the pump. If the boiler is operated with supercritical pressure,
the cyclone separator is replaced by a simple branching, since no phase separation
can take place.
The circulation pump must be designed in such a way that the discharge head at
full load is greater than the pressure loss in the evaporator (this causes the pressure
before the circulation pump to be less than the pressure in the water separator) and
a natural circulation of water is created via the bypass flow line to the pump. An
almost constant mass flow is present in the evaporator due to the circulation of the
working fluid in all load ranges and this ensures a better cooling of the evaporator
tubes than in the pure once-through boiler (Fig. 6.3). The mixing of the feedwater
mass flow from the economizer generally results in sufficient sub-cooling of the
water, so that any failure of the circulation pump due to a fall in pressure can only
occur during the startup phase of the boiler.
The once-through boiler with superimposed circulation can be operated at both
variable and fixed pressures. A limitation on the rate of pressure change also applies
to this type of boiler due to thermal stress in the thick-walled components like the
water separators. But the rate of pressure change is greater than that in the natural
circulation boiler—and this leads to shorter startup times and greater permissible
temperature transients.
In contrast to the pure once-through system, vertical tubing of the combustion

chamber walls is possible (see Fig. 6.4a).
6.2 Steady-State Flow Distribution in Boiler Tubes
The pursuit of the highest possible thermal efficiencies in the conversion of

the chemically bound energy of fuels into mechanical or electrical energy by
means of a steam power process (Rankine cycle) led to the desire to realize the
evaporation of the working fluid (water) at the highest possible temperatures. The
high temperatures during evaporation are directly associated with high system
pressures. System pressures, however, were limited by the large vessel dimensions
of the fire-tube boilers (also called shell boilers) in which off-gases (also referred
to as flue gases) pass through tubes that in turn are led through high-volume water
containers. This meant that the efficiency of the steam processes thus realized was
limited to a low level.
Only the progress achieved with material and welding technologies enabled
the transition from fire-tube boilers (such as those that were also used for steam
locomotives) to the now customary water-tube boilers, in which water and not flue
gas is flowing in the tubes. The water evaporates, heated by the hot flue gas flowing
around the tubes. If necessary, the water vapor can be superheated. In contrast to the
fire-tube boilers, much higher system pressures can be realized in water-tube boilers
thanks to the small tube diameters—and these pressures enable a higher degree of
thermal efficiency in the steam power process.
Complex interconnections of the single tubes into tube groups (which in turn
can be connected in parallel or in series) are required to achieve the desired steam
parameters and the cooling of the flue gas within the desired temperature profile.
This results in a network of edges (tubes) and nodes (manifolds or headers) in which
the mass flows in the individual tubes adjust to the prevalent buoyancy ratios and
pressure losses.
In order to design water-tube boiler like this, we are therefore faced with the
problem of having to calculate the mass flow distribution in a heated tube network
under the influence of gravity. During plant operation, inadequately dimensioned
tubes can lead to flow instabilities with flow reversal or stagnation, which in turn
can result in the overheating and destruction of the tubes.
In the following sections, we present partial models required for the calculation
of the steady-state flow distribution in the tube network of a boiler. These models are
implemented in the software package NOWA, which was developed at the Institute
for Energy Systems and Thermodynamics of the Vienna University of Technology.
6.2 Steady-State Flow Distribution in Boiler Tubes 537
6.2.1 Modeling Tube Flow
A detailed mathematical description of the mass flow in the network of tubes and
headers that lies in the boiler space in 3D would overwhelm the capacity of today’s
computers. A modeling of the problem is in fact required—one that enables the
simplest possible mathematical description of the physical processes and takes all
significant factors into account. In order to calculate mass flows and velocities in
steady-state operating conditions in the tubes and tubes of the network in question
(and knowledge of these details is usually sufficient for designing the most important
dimensions), it is obvious that we have to take the tubes that are both geometrically
identical and subject to the same hydraulic and thermal boundary conditions and
combine these into groups of tubes, each group of which can then be treated
computationally as one equivalent single tube.
Since steady-state conditions are assumed, the fulfilling of the mass balance in
this equivalent single tube results in the mass flow issuing from the tube being equal
to that which is entering the tube. The momentum balance leads to a link between
the pressures at the two tube ends. In addition to the pressure differences caused
by the different geodetic heights of the tube ends (static pressure differences) and
the frictional pressure drops, the pressure changes caused by any acceleration of
the flow should also be taken into account (see also Sect. 6.4.1). In steady-state
conditions, an acceleration of the flow is created by a reduction in density, which in
turn results from an input of heat. Compared to the frictional pressure drop, however,
the acceleration pressure drop usually plays a minor role. In the case of frictional
pressure drops, we must address these in straight tube sections, in tube bends, and
in any fittings that may be present—but pressure changes caused by changes in
momentum of the flow as it enters and exits the tube must also be considered. In
two-phase flows, it is absolutely necessary to use the corresponding relationships for
the two-phase pressure drop—this drop in pressure is often described as a function
of pressure and steam content. Relationships for the slip, which is the advance of
the vaporous over the liquid phase in two-phase tube flows (this also influences the
pressure change in the tube) can also be implemented here.
The energy balance links the energy supplied to the tube by radiation and/or
convection with the increase of the energy of the water mass flow between the tube
inlet and outlet. The energy of the flow at the tube ends is composed of the enthalpy
and of the kinetic and potential energies.
The equations of state for the water, which can occur in a liquid, two-phase
or vapor state, ultimately link the specific enthalpy, the pressure, and the specific
volume. The equations of state also give us various other state and transport
variables, such as the vapor content in a two-phase flow, the temperature and density
of the fluid, as well as the viscosity, which is also necessary for the calculation of
the frictional pressure drop.
Figure 6.7 shows a real heating surface and its modeling as an equivalent single
tube.
˙
m Hout pi, hi ,vi, xD,i
ζout = ζbend (r2, )+ζadd,out+......

r2
t
˙ A, npar
da, s, t, m,
lcompl
li
da x s
˙
Q
Q̇
ζinl = ζbend (r1,φ)+

r1 φ +ζadd,inl+......
ζadd
Hinl ˙
m
pk, hk ,vk, xD,k
Fig. 6.7 Original and model of a heating surface, (Nowotny 1982)
Geometric data:
• Outer diameter da
• Tube wall thickness sWa
• Tube pitch t
• Tube roughness kR
• Extended tube length lcompl
• Difference in height (height at the tube outlet—height at the tube inlet) H
• Number of parallel tubes npar
• Bends (location, number, radius, deflection angle)
• Additional resistances (throttles, baffles, other additional resistances)
Thermal boundary condition:
• Heat input (constant over the tube length) QP
In terms of the most simple but flexible model for the tubes, it makes sense to
have constant heat input along the lengths of the tubes that are to be combined into
one equivalent single tube, in addition to having constant geometry over the length
of these tubes. With this simple model, deactivating the inlet and outlet pressure
drops at the tube ends makes it possible to map even non-uniform heating over the
tube length (as occurs in the tube walls of boilers’ combustion chambers) by simply
connecting the tubular elements in series. See Fig. 4.3.
6.2.2 Modeling Headers
The nodes of the tube network described here are formed by headers, which are
arranged (on the water-steam side) at the inlet to a heating surface or at the outlet
from a heating surface. Those located at inlets should distribute water or steam as
uniformly as possible on the numerous parallel tubes of the heating surface. At
outlets, the headers collect the fluid to feed it to interconnecting tubes, which can be
single pipelines, but also smaller numbers of groups of tubes arranged in parallel.
The model of a header is shown in Fig. 6.8.
Given steady-state conditions, the mass conservation in a header requires that the
sum of the mass flowing into the header is equal to the sum of the mass flowing out
of the header.
Regarding the momentum balance, it is assumed that the vertical dimension of
a header is small compared to the geodetic height differences of the tubes. This
means that static pressure differences in the header can be disregarded. Assuming
that the velocities in the headers are small compared to the velocities in the tubes, the
momentum of the flow in the header may be set to zero. Under these assumptions,
the momentum balance degenerates into a pressure balance—and this means that
the same pressure exists at all the tube ends that are connected to a header.
For the energy balance, we assume that the headers are adiabatic. Furthermore,
it is assumed that the fluid mass flows flowing into a header from various tubes are
completely mixed in the header—with the result that the mixing enthalpy prevails
at the entrance of all the tubes that take fluid from the header.
The dependence of the specific volume, the temperature, and the steam content
on pressure and enthalpy is again described by the state equations for the working
medium.
Fig. 6.8 Model of a header Aj

A j-1 mj
A j+1
m j-1 hhd
m j+1
hhd hhd
hhd
A i-1 A i+1
m i-1 m i+1
h i-1,inl Ai h i+1,inl
mi
h i,inl
6.2.3 Modeling the Drum
To calculate the mass flow distribution in the tube network of natural circulation
systems, a mathematical description of the interaction between the processes in
the steam drum and the tube network is required. The physical processes in a
real drum (which is intended to accomplish the separation of the steam from the
water as completely as possible) are extremely complex. The water-steam mixture
flowing from the risers into the drum is fed to separators—these separators may
be of different types (e.g., cyclone separators or simply deflecting boxes, etc.). It
is their job to carry out a phase separation under the influence of gravity (or under
the influence of centripetal force in cyclone separators), using the density difference
between water and steam. After (possibly) passing through a steam dryer (demister),
the steam should leave the drum through the saturated-steam line—without water
droplets if possible—while the water is removed through the downcomers with as
few steam bubbles as possible. Due to the highly turbulent regime of the partial two-
phase flow under the influence of gravity, the flow processes in the drum have (to
date) evaded a numerical simulation.
However, a relatively simple model of the steam drum is sufficient for the steady-
state calculation of the mass flow distribution in the tube network which is connected
to the drum, Fig. 6.9.
mriser x D
mD
hD,Sat
mf mcond
mriser
hriser
hD,Sat fblow mD
II hf,Sat
hf,Sat
mfeed (1-fU)
mdc,Sat
hf,Sat
III
mfeed fU
mfeed
hfeed
mdc
hdc
Fig. 6.9 Model of the steam drum (Nowotny 1982)

Regarding the momentum balance, similar assumptions are made to those in the
modeling of the header—the vertical dimension of the drum is small compared to the
geodetic height differences in the tube network, whereby static pressure differences
between the tube connection points can be disregarded. The momentum of the flow
is also set to zero, resulting in the momentum balance degenerating to a pressure
balance. It can thus be assumed that the same pressure applies for all tube connection
points.
As shown in Fig. 6.9, the mass and energy balances are set in three zones: steam
space (I), water space (II), and the feedwater mixing point (III).
The following applies in the steam space:
The mass flow (from the risers) that enters the steam space mP riser consists of
a water mass flow mP f and a steam mass flow mP riser xD , where xD represents the
steam content of the inflowing circulation mass flow. The inflowing steam mass flow
splits into a mass flow that condenses mP cond (to bring the feedwater up to boiling
temperature) and the steam mass flow that leaves the drum through the saturated-
steam line mP D .
Mass balance:
mP riser D mP f C mP cond C mP D (6.7)
Energy balance:
mP riser hriser D mP f hf ;Sat C mP cond hD;Sat C mP D hD;Sat (6.8)
Depending on how the feedwater manifolds and the downcomer connections

are arranged in the drum, a portion of the feedwater can enter the downcomers
without having been previously brought to the saturation temperature in the water
space of the drum. This sub-cooling of the water flowing into the downcomers
can vary between zero (when all of the feedwater mass flow is brought to the
saturation temperature in the water space of the drum) and the maximum sub-
cooling (when the entire feedwater mass flow gets into the downcomers without
being previously heated). The possibility of sub-cooling is addressed in the drum
model by introducing a feedwater mixing point. By using a factor fU , 0 < fU < 1,
we can specify the fraction of the feedwater mass flow which is to flow directly into
the downcomers. The value of this factor must be specified by the user, it is not a
result of the calculation.
In a natural circulation steam generator, the final evaporation point lies in the
steam drum. Since any dissolved salt in the feedwater cannot leave the drum
along with the saturated steam, a blow-down is usually scheduled, preventing an
accumulation of the salts. The blow-down is addressed in the model as a fraction of
the steam mass flow mP D fblow . The factor fblow must also be specified by the user.
Under these assumptions, the following applies for the water space:
Mass balance:
mP feed .1 fU / C mP cond C mP f D mP D fblow C mP dc;Sat (6.9)
Energy balance:
mP feed .1 fU / hfeed C mP cond hD;Sat C mP f hf ;Sat D

mP D fblow hf ;Sat C mP dc;Sat hf ;Sat (6.10)
and for the feed water mixing point:

Mass balance:
mP feed fU C mP dc;Sat D mP dc (6.11)
Energy balance:
mP feed fU hfeed C mP dc;Sat hf ;Sat D mP dc hdc (6.12)
where mP dc;Sat denotes the mass flow that leaves the drum at boiling point, while
mP dc represents the mass flow in the downcomers. hfeed is the enthalpy of the feed
water and hdc is the enthalpy of the water in the downcomers.
If no mass flow is diverted/supplied to the tube network connected to the
drum, then the following applies: mP riser D mP dc . This mass flow is also referred
to as the circulation mass flow mP U and we can define the circulation number as
UD D mP U =m P D . The enthalpy of the water-steam mixture in the risers hPriser then
results from the heat supplied to the tube network:
mP U hriser D mP U hdc C QP (6.13)
The circulation mass flow or the circulation number cannot be calculated from
an energy balance; they result from the momentum balance for the complete tube
network.
6.2.4 Management of the Data
Data management is a central issue for every numerical calculation program. The
geometric data and the thermal boundary conditions must be supplied to the program
via a user interface. The computer program must retain the input data in a suitable
form and prepare it for the solution algorithm. Using a solution algorithm, the result
of the calculation is determined and this must also be retained in an appropriate

form. Finally, the results must be output in a concise form for the user.
For relatively simple problems, which include the numerical calculation of the
mass flow distribution in a tube network, it is still expedient to process the required
input data in the form of ASCII files. This may appear to be old-fashioned when
compared with graphical user interfaces (GUIs), which allow us to build a model
by “dragging and dropping,” predefined objects from an object database—but for
simple problems, the undisputed advantage of having one or a small number of input
files in ASCII format is that you can organize the input data very compactly and
clearly. General data, which can include, e.g., information about global boundary
conditions, the calculation process, termination criteria, output size, etc. can be
grouped together in an input block. The data for the tube segments is handily
arranged in list form (one line per tube segment). In addition to the geometry and
thermal boundary condition (heating), information about the topology of the tube
network must also be provided—meaning information about the node on which the
tube segment begins and on which node it ends.
While the program is running, the data for the tube sections is kept in vectors.
The topology of a tube network can be mathematically described by an oriented
graph. The information for the structure of this graph must also be maintained
as efficiently as possible while the program is running, since we use this data to
create the matrices for solving the mass, momentum, and energy balances. For
the mathematical description of the oriented graph, the connections between the
individual endpoints of the tube sections (inlet and outlet) and the endpoints of other
sections can be described in the form of a coincidence matrix. For a tube network
with k nodes and n tube sections, we need a k x n matrix. This is not the most
efficient method, however, since the coincidence matrix is very sparse—its columns,
each characterizing a tube section, have only two nonzero elements and this means
that very many no-operation instructions must be performed when setting up the
calculation matrices. It is more efficient to keep the information about the structure
of the oriented graph using methods of graph theory in vectors that describe the
predecessor–successor structure. The graph theory also provides the opportunity to
examine the graph in order to detect any entry errors, such as unconnected tube ends
(referred to as dead-ends).
The required physical values of the working medium can either be implemented
into the program by means of equations, or made available as values in a sampling
points table. Since the physical values are often needed in the course of the
calculation, the first option is only recommended if explicit equations are available
for the required dependency, such as the specific volume as a function of pressure
and enthalpy. The use of formulations in which the required variable can only be cal-
culated iteratively is not advisable; the processing time could increase exponentially.
If we decide on a sampling points table to provide the physical characteristics, the
table must be designed in such a way that areas of large gradients (and particularly
the boundary of the two-phase region) are particularly well resolved. The values of
the sampling points table are read from a file at program startup and kept in vectors
while the program is running. An interpolation routine must also be provided since
the physical values are not required to be discrete, but they are needed in continuous
form.
The results of the calculation (for each tube section):
• Mass flow or mass flow density
• Velocity at the inlet and outlet
• Density at the inlet and outlet
• Steam content at the inlet and outlet
• Temperature at the inlet and outlet
• Spec. enthalpy at the inlet and outlet
• Pressure at the inlet and outlet
• Static pressure difference between outlet and inlet
• Pressure drop through friction and acceleration
• Heat flow or heat flow density etc.
All of the above are preferably stored again in ASCII format files. From here
they can be easily further processed in the “post-processing,” phase.
6.2.5 System of Equations and Its Solution
The system of equations for describing the flow in a tube network is composed
of linear and non-linear equations. Continuity equations are an example of linear
equations. The momentum equations are generally of a non-linear nature, since the
frictional pressure drop in a turbulent flow is dependent on the square of the velocity.
The equations describing the pressure drop in a two-phase flow also introduce non-
linearities. And if we take the kinetic energy into account in the energy equations,
these equations are also non-linear. It is because of these non-linearities that the
equation system for describing the flow in a tube network can only be solved
iteratively.
Figure 6.10 shows the populated structure of the derivative matrix for describing
the flow in a tube network that consists of k nodes and n tube sections.
We can see that the derivative matrix consists of linear and non-linear sub-
matrices and of large areas populated by zero elements—so the derivative matrix
generally represents a sparse matrix. Since the non-linearities necessitate an iterative
solution algorithm from the outset, it is obvious that with the existing structure of the
derivative matrix, we must divide the large system of equations into several smaller
systems that do not have to be solved simultaneously, but which can be solved
successively. The resulting reduction of the order of the sub-systems of equations
considerably reduces the effort involved in the solution procedure.
The rimmed sub-systems of the matrix in Fig. 6.10 form a block-diagonal matrix.
Since more submatrices with nonzero elements also exist outside these rimmed
submatrices, the solution vector cannot be determined directly by successively
solving the rimmed submatrices; instead, the vector is calculated iteratively as per
the block-single-step method (Block–Gauss–Seidel iteration), which is applied to
Solution vector
h1e....hne
x1e....xne
v1e....vne
m1....mn
p2....pk
h1....hk
v1....vk
x1....xk
1 lin 0 0 0 0 0 0 0
2 nlin nlin 0 0 nlin nlin nlin nlin
nlin nlin
3 nlin 0 0 0 0 0
ൺlin ൺlin
Equations
nlin nlin
4 nlin 0 0 0 0 0
ൺlin ൺlin
5 0 nlin 0 0 lin 0 0 0
6 0 nlin nlin 0 0 lin 0 0
7 0 nlin 0 nlin 0 0 lin 0
8 0 nlin nlin 0 0 0 0 lin
Group Equation type Number

1 Continuity equations, nodes k-1
2 Momentum equations, pipes n
3 Energy equations, nodes k
4 Energy equations, pipes n
5 Equations of state, nodes k
6 Equations of state, pipe end n
7 Equations of state, nodes k
8 Equations of state, pipe end n
Fig. 6.10 Population of the derivative matrix, k number of nodes, n number of tubes, lin
coefficients may be present in this submatrix (linear terms), nlin variable coefficients may be
present in this submatrix (non-linear terms), 0 empty (unoccupied) submatrix (Nowotny 1982)
equation groups 1+2, 3+4, and 5 to 8. Since equation groups 5 to 8 (which represent
the state equations) are of a linear nature, they can be solved successively. The
equation groups 1+2 and 3+4 are non-linear and therefore need a solution algorithm
for non-linear systems.
The task of solving the complete non-linear system of equations can thus be
reduced to the multiple solution of equation groups 1+2 and 3+4 within an iteration
loop addressing the entire system.
We can use, e.g., the algorithm of MARQUARDT to solve a non-linear sub-
system of equations.
Fig. 6.11 Tube-header

structure of a natural 10.50 1 999 Riser
circulation boiler
Downcomer
50
42 32 22 12
HX4 HX3 HX2 HX1
41 31 21 11
5.60 BRA4
7 40 30 20 10
SP4
BRA3
6
SP3
BRA2
5
SP2
BRA1
4
SP1
4.74 3
SP0
0 2
6.2.6 Example of a Tube-Header Structure
Figure 6.11 shows an example of the modeling of a natural circulation boiler

for calculating the steady-state mass flow distribution; the boiler has a horizontal
convective evaporator bundle in the form of a tube-header network.
The nodes are represented by circles (and the slot-shaped object); the larger circle
at the top symbolizes the steam drum and the lines represent the tube sections that
connect the nodes.
The convective evaporator bundle comprises four heat exchangers (HX1 to HX4)
connected in parallel; each of these is modeled by three serial segments. Supply is
provided via a downcomer, a serially divided supply tube (SP0 to SP4) and branches
(BRA1 to BRA4). The connection from the header (after the heat exchangers) to the
drum is modeled by a riser.
The calculation of the steady-state flow distribution in the tubes of the natural
circulation boiler with a horizontal convective evaporator bundle (as per this simple
model) allows the design or control of the most important flow and thermo-technical
variables, such as circulation number and velocities, the dryout points and enthalpies
of the water-steam mixture in the outlet points of the heating surface sections, etc.
6.3 Transient Boiler Model 547
6.3 Transient Boiler Model
By using steady-state simulation programs, we can make statements about the

distribution of, e.g., the mass flow, the velocity or the thermodynamic state variables
of the working substances used (such as pressure, density or temperature) for
certain defined operating points in the test installations. However, the steady-state
simulation programs have one major disadvantage and that is that they do not
allow any information about transient behavior during startup or if a load variation
occurs in the plant. The increased integration of alternative energy providers (i.e.,
fluctuating energy sources, such as wind energy, etc.) into the power grid leads
to increased demands for the operators of fossil-fueled boilers to stabilize these
variances in the power grid (see Zindler et al. (2008)). In order to know the transient
behavior of a boiler or process plant as early as the planning phase, it is therefore
necessary to develop programs that enable statements about operational behavior to
be made, even at this early stage.
Several sub-models for a transient boiler model are presented below, as imple-
mented into the DBS program (Dynamic Boiler Simulation), which was developed
at the Institute for Energy Systems and Thermodynamics at the Vienna University
of Technology.
6.3.1 Tube Wall Models
In energy engineering and chemical and process engineering, the working medium
flows through hollow bodies, which are almost exclusively cylinder-shaped. These
are not only used for the transport of the working fluid, but also for heat transfer to or
from the working medium. In the transient consideration of heat transport processes
like this, the heat storage in the wall/stored heat release from the wall must also be
taken into consideration, as it affects the change of state of the media adjacent to the
tube.
Due to the generally high operating pressures in energy and process plants,
knowledge of the wall temperature is of great importance, because in addition to
the existing materials stress caused by the prevalent, high internal pressure in the
hollow cylindrical bodies, thermal stresses are also created. If the maximum per-
missible surface temperature or the maximum permissible temperature difference is
exceeded, this can cause damage to the component (e.g., to the tube or the header).
This is why time-dependent stress analyses of the critical components are necessary
to accurately assess the permissible load changes—and this enables us to calculate
the associated transient stresses which occur (see Albrecht (1966), Schmidt (1967a),
Albrecht (1969), Schmidt (1973), Pich (1983), Taler (1986), Leithner et al. (1990),
Pich (1993) or Taler (1997)).
The hollow cylindrical components used in boiler construction are subdivided
into the so-called thin-walled and thick-walled components, based on their wall
thicknesses. The tubes of the superheater heating surfaces, the connecting tubes
and the tubes of the evaporator heating surfaces are included among those which
belong to the first group. The drum and the header are assigned to the second group
of hollow cylindrical components.
A possible method for determining the surface temperature and/or the tempera-
ture difference for each of these two groups of components will be covered in detail
in the next two sections.
Model for a Thin-Walled Tube
According to Berndt (1984), we can base our 1D calculation of the wall temperature
of thin-walled tubes on the differential equation of the wall energy balance
(Eq. (6.14)), provided that we do not need to know the temperature distribution in
the tube wall (we would need to know this for any possible stress analysis). Berndt
based this calculation on the assumption of infinite thermal conductivity in the radial
direction and negligible thermal conductivity in the axial and tangential directions.
@
AWa x .%Wa cp Wa #Wa / D ˛in AO;in .#f #Wa / C QP (6.14)
@
A discretization of the time derivative in Eq. (6.14) by means of a backward
difference quotient and subsequent conversion results in:

x
#Wa ˛in AO;in C %Wa cp Wa AWa D

x 0
QP C ˛in AO;in #f C %0Wa c0p Wa AWa # (6.15)
Wa
If we solve Eq. (6.15) with a view to obtaining the wall temperature #Wa , the
result is its explicit conditional equation:
bWa
#Wa D (6.16)
aWa
bWa D ScWa C a0Wa #Wa

0
(6.17)
aWa D a0Wa C SpWa (6.18)
%0Wa c0p Wa AWa x
a0Wa D (6.19)

ScWa D QP C ˛in AO;in #f and (6.20)
SpWa D ˛in AO;in (6.21)
Assuming that the physical characteristics of the wall, density %Wa and spec. heat
capacity cp Wa are not subject to any major change from one time step to the next,
the coefficients of Eq. (6.16) are calculated using the values from the old time step
in order to save computational time. Relationships for the physical characteristics
of materials are described in Sect. 2.8.4.
Model for a Thick-Walled Tube
The mathematical model for calculating the wall temperature of thin-walled tubes
required a constant temperature in the radial direction for purposes of simplification.
This assumption is permissible for thin-walled components, which are usually
heated. In the case of thick-walled components that are usually unheated, however,
using this assumption leads to serious errors. On the one hand, these deviations
from the actual temperature conditions are created by not addressing transient heat
conduction—and this leads to errors when calculating the heat storage in the wall.
On the other hand, the profile of the temperature in a thick-walled component
cannot be assumed to be linear (as in the case of the thin-walled component
considered above)—so we do not have to solve Fourier’s differential equation of
heat conduction (6.22)

@TWa 1 @ @TWa
%Wa cp Wa D rWa (6.22)
@ r @r @r
for the entire wall thickness of the thick-walled component in one single
procedure—we must (in the simplest case) divide the wall into individual circular
ring segments, as shown in Fig. 6.12. Fourier’s differential equation must therefore
be applied to each ring element and solved numerically. This discretization
procedure is carried out on the assumption of a negligible thermal conduction
in the axial direction and a radially symmetric temperature distribution.
In order to solve the partial differential equation for transient heat conduc-
tion (6.22), we must specify a temporal initial condition and local boundary
conditions. The initial condition specifies a temperature for one specific point in
time at every position on the body. The local boundary conditions—as illustrated in
Sect. 2.3.3—must be specified at the free surfaces (edges).
During the startup procedure of a boiler, the steam created can condense on the
still-cool wall surface of the drum, due to transient pressure fluctuations. Due to the
higher heat transfer coefficient of the condensate relative to the steam and the boiling
liquid in the lower part of the drum, a heat transport in the tangential direction
develops, which would normally necessitate a 2D calculation of the heat conduction
in the drum’s tube wall. As Berndt (1984) was able to prove in his work, however,
only very small temperature differences between the upper and the lower part of the
drum are created—so the 2D calculation of thick-walled hollow cylinders can be
reduced to a 1D heat conduction in the radial direction.
Fig. 6.12 Thick-walled tube

with adiabatic exterior: global
1D discretization (Walter adiabatic
2001)
rn ra
r1
rin
It has already been mentioned in Sect. 6.1.1 that the rate of temperature change
is not entitled to exceed during the startup and shutdown procedures of boilers,
due to the thermal stresses in the thick-walled components of the boiler. These are
proportional to the difference between the inside wall temperature and the integral
average temperature in the wall (Pich 1993; Albrecht 1966).
ˇ# E
th;in D .T Wa ./ TWa;in .r; // (6.23)
1 q
The average wall temperature can generally be calculated from the following
relationship:
Z
1
T Wa D TWa dV (6.24)
V
V
This takes the following form for a hollow cylinder:
Zra
2
T Wa ./ D 2 2
TWa .r; /rdr (6.25)
ra rin
rin
The following illustrates a numerical method for calculating the temperature

difference in thick-walled components. The method presented here is the finite
volume method according to Patankar (1980). More methods for calculating the
W w P e E
ri-1 TWa,i-1 TWa,i TWa,i+1
ri- 1
2
ri
ri+ 1
2
ri+
1
Fig. 6.13 General control volume of the discretized thick-walled tube (Walter 2001)
temperature differences in thick-walled components can be found in Köhne (1969),

Mair (1985), Leithner et al. (1990) or Lehne (1995).
Figure 6.12 shows a thick-walled tube divided into separate, non-overlapping
circular ring segments. Assignment to the various control volumes is performed as
proposed by Patankar (1980).
Figure 6.13 shows a general balance cell i and its neighboring control volumes
i C 1 and i 1, each computational point of which lies in the middle of the
computation cell on the radii ri , riC1 , and ri1 . The boundary surfaces of the control
volume i are given the following indices: i C 12 on the eastern and i 12 on the
western area, with their associated radii riC 1 and ri 1 . The subsequent derivation of
2 2
the discretized algebraic equation is based on an assumed spatial dependence of the
thermal conductivity of the wall Wa .
Based on the Fourier differential equation (6.22) the algebraic relationship for
determining the wall temperature TWa;i can be derived for a general balance cell i (as
illustrated in Fig. 6.13) with the help of discretization by means of finite volumes.
This is done by multiplying Eq. (6.22) by the radius r. The product is then integrated
over a general control volume (i 12 to i C 12 and from 0 to 2) and over the time
interval from 0 to 1 .
1 1
Z2 Z1 ZiC 2 Z2 Z1 ZiC 2
@TWa;i @ @TWa
%Wa;i cpWa;i r drdd' D rWa drdd'
@ @r @r
0 0 i 1 0 0 i 1
2 2
(6.26)
Integration over the radius gives us
Z2 Z1
1 2 2
@T
Wa;i
%Wa;i cpWa;i riC 1 ri 1 dd' D
2 2 2 @
0 0
Z2 Z1
@TWa @TWa
rWa rWa dd' (6.27)
@r iC 1 @r i 1
2 2
0 0
The partial derivative of the temperature TWa with respect to the radius r at the
control volume boundaries i C 12 and i 12 on the right-hand side of Eq. (6.27) is
replaced by a partly linear approximation.
Z2 Z1
1 2 2
@T
Wa;i
%Wa;i cpWa;i riC 1 ri 1 dd' D
2 2 2 @
0 0
Z2 Z1 " r

iC 12 Wa;iC 12 .TWa;iC1 TWa;i /

.riC1 ri /
0 0
#
ri 1 Wa;i 1 .TWa;i TWa;i1 /
2 2
dd' (6.28)
.ri ri1 /
Integration of Eq. (6.28) over time and including D 1 0 gives us
Z2
1 2 2

riC 1 ri 1 %Wa;i cpWa;i TWa;i %0Wa;i c0pWa;i TWa;i
0
d' D
2 2 2
0
Z2 " r
iC 12 Wa;iC 12 .TWa;iC1 TWa;i /

.riC1 ri /
0
#
ri 1 Wa;i 1 .TWa;i TWa;i1 /
2 2
d'
.ri ri1 /
(6.29)
Here %0Wa;i , c0pWa;i , and TWa;i

0
are the respective variables in the computational point
i for the previous time step. Final integration over the circumference of the control
volume results in the conditional equation for the wall temperature in the general
control volume i.
1 2 2

riC 1 ri 1 %Wa;i cpWa;i TWa;i %0Wa;i c0pWa;i TWa;i
0
2 D 2
2 2 2
" #
riC 1 Wa;iC 1 .TWa;iC1 TWa;i / ri 1 Wa;i 1 .TWa;i TWa;i1 /
2 2
2 2
.riC1 ri / .ri ri1 /

(6.30)
Sorting of Eq. (6.30) by the temperatures yields the conditional equation for a
general control volume i
aPi TWa;i D aWi TWa;i1 C aEi TWa;iC1 C a0Pi TWa;i

0
(6.31)

%0Wa;i c0pWa;i riC
2
1 r
2
i 1
a0Pi D 2 2
(6.32)
2
ri 1 Wa;i 1
aWi D 2 2
; (6.33)
.ri ri1 /
riC 1 Wa;iC 1
aEi D 2 2
and (6.34)
.riC1 ri /

2 2
%Wa;i cpWa;i riC 1 r
i 1
aPi D 2 2
C aW i C aE i (6.35)
2
Figure 6.14 shows the control volume configuration for the two boundaries of
the thick-walled component as shown in Fig. 6.12. The computational points for the
surface temperatures TWa;in and TWa;a of the solid body are located at the inner and
outer boundary filaments of the hollow cylinder. The radii rin and ra are assigned
to these computational points. The derivation of the algebraic relations for both
boundary control volumes is performed in such a way that the boundary condition
of the 3rd type is applied to the two free surfaces (see also Sect. 2.3.3).
The starting point for the derivation of the discretized conditional equation for
the inner surface temperature TWa;in is again Fourier’s differential equation of heat
conduction (6.22). The inner radius of the hollow cylinder rin is set as the lower
TWa,in
rin TWa,1 TWa,n TWa,a
r1
- 1
2
r1
rn
rn
+ 1
2
ra
Fig. 6.14 Boundary volume of the discretized thick-walled tube (Walter 2001)
limit for the integration over dr.

r 1
Z2 Z1 Z1 2
@TWa;in
%Wa;in cpWa;in r drdd' D
@
0 0 rin
r 1
Z2 Z1 Z1 2
@ @TWa
rWa drdd' (6.36)
@r @r
0 0 rin
Integration over the radius and insertion of the integration limits gives us
Z2 Z1
1 2
2 @TWa;in
%Wa;in cpWa;in r1 1 rin dd' D
2 2 @
0 0
Z2 Z1
@TWa @TWa
rWa rWa dd' (6.37)
@r 1 1 @r in
2
0 0
The partial derivative of the temperature TWa with respect to the radius r at
position iC 12 is again replaced by a partly linear approximation, as explained above.
The partial derivative of the temperature at the inner wall surface is substituted by
the boundary condition of the 3rd type:
@TWa;in
Wa;in D ˛in .T f TWa;in / (6.38)
@r
˛in denotes the heat transfer coefficient between the inner solid surface and the
adjacent medium; T f is the average temperature of the fluid flowing in the tube.
Equation (6.37) can thus be written as follows:
Z2 Z1
1 2
2 @TWa;in
%Wa;in cpWa;in r1 1 rin dd' D
2 2 @
0 0
Z2 Z1 " r #

1 12 Wa;1 12 .TWa;1 TWa;in /
C rin ˛in .T f TWa;in / dd' (6.39)
.r1 rin /
0 0
If the two remaining integrals of Eq. (6.39) are solved according to the above
and subsequently sorted by temperatures, we thus obtain the discretized algebraic
conditional equation for the inner tube wall surface temperature TWa;in
aP;in TWa;in D aW;in T f C aE;in TWa;1 C a0P;in TWa;in

0
(6.40)

%0Wa;in c0pWa;in r1
2 2
1 rin
a0P;in D 2
(6.41)
2
aW;in D ˛in rin ; (6.42)
r1 1 Wa;1 1
aE;in D 2 2
and (6.43)
.r1 rin /

2 2
%Wa;in cpWa;in r1 1 rin
aP;in D 2
C aW;in C aE;in (6.44)
2
Analog to Eq. (6.40), the conditional equation for the outer surface temperature
TWa;a can be written in the following form:
aPa TWa;a D aWa TWa;n C aEa T f ;a C a0Pa TWa;a

0
(6.45)
with the parameters

%0Wa;a c0pWa;a ra2 rnC
2
1
a0Pa D 2
(6.46)
2
rnC 1 Wa;nC 1
aWa D 2 2
(6.47)
.ra rn /
aEa D ˛a ra and (6.48)

2
%Wa;a cpWa;a ra2 rnC 1
aPa D 2
C aWa C aEa (6.49)
2
˛a denotes the heat transfer coefficient between the outer solid surface and the
adjacent medium; T f ;a is the average temperature of the medium flowing around
the tube.
To obtain the special case of an adiabatic outer wall, the outer heat transfer
coefficient ˛a must be defined as being equal to zero.
If equations are written for all control volumes of the thick-walled tube, these
result in a tridiagonal linear system of equations, which can be solved by means of
the TDMA algorithm, for instance.
The average temperature for each time step is determined from the known
wall temperatures at discrete local points. To this end, the integral in Eq. (6.24)
is replaced by the sum of the amounts of the stored heat in the control volumes.
Dividing the amount of heat stored by the sum of the product of cell mass and spec.
heat capacity gives us the conditional equation for the average temperature
P
TWa;i mi cpWa;i
i
T Wa D P (6.50)
mi cpWa;i
i
6.3.2 Tube Header Model
Model of the Header
In boiler construction, the header is used as a link between internal or external

connections with a large tube diameter, and a large number of heating surface tubes
with small tube diameters. The cross-sectional area of the header itself is dependent
on the maximum permissible speed of the working fluid in the header.
Very thick walls are used for this boiler component, not only because of the high
operating pressure in the header, but also due to the large number of heating surface
tubes which open into the circumferential face of the header, contributing much to
cross-sectional weakening.
As described above, in the case of dynamic processes such as those representing
the startup or shutdown of a boiler, these thick walls result in processes where heat is
stored in, or discharged from the header wall—and due to the temperature gradients
which are created there, this in turn generates thermal stresses, knowledge of which
is vital for transient operation.
When creating a mathematical header model, we must take into consideration

whether an explicit or implicit solution algorithm is used for the simulation of
tube flow. In contrast to an explicit formulation, in an implicit formulation of tube
flow, the balance equations for the header must also be implicitly embedded in the
computational algorithm, since otherwise—for reasons of stability—the time step
size as per the Courant-Friedrichs-Lewy2 (CFL) condition would be limited and the
advantage of the implicit formulation (free choice of time step size) would be lost.
It is therefore necessary to formulate the balance equations of the header in such a
way that a set of equations is created in combination with each of the tubes—this
set enables the calculation of the states in the entire tube header structure for one
point in time, given that we know the boundary conditions and the condition of the
previous time step. In the following, the algebraic conditional equations for a 1D
header model are presented, based on the SIMPLER algorithm (see Sect. 3.5.3).
In order to illustrate this topic more clearly, Fig. 6.15 shows a header with
only three connected tubes—these three tubes are representative for all other
tubes connected to the header, whereby those tubes that open into the header are
designated with the index j. Index k denotes tubes the heads of which are in the
header. Figure 6.15 also shows the arrangement of the control volumes used for the
discretization of the header and the tubes connected to it. The computational point
(marked with a ) for pressure and the spec. enthalpy is in the center of each regular
control volume. The computational point (marked with a !) for the velocities, is
located at the regular control volume faces. In the conceptual model, it is assumed
that the thermodynamic state variables describing the entire header are assigned to
the point marked hd, which is located in the center of the header. This view is based
on the assumption that the radial expansion of the header is minimal, resulting in a
negligible influence of the gravitational field on the density and the pressure in the
header.
The working fluid enters the header from the left lower tube connection shown
in Fig. 6.15. In the header, it is then so completely mixed with the already present
fluid that no demixing of any water-steam mixture (which might be in the header)
can occur. This assumption is derived from the concept of a sharp-edged cross-
section transition from the tube into the header and the resulting turbulence. The
momentum transported into the header with the entry of the working fluid is
completely destroyed in the header. The momentum must build itself up again at
the tubes (connected to the header) where the working fluid leaves the header.
This conceptual model of the destruction and building up of momentum leads
to a decoupling of the balance equations for the momentum pertaining to the tubes
connected to the header. In setting up the momentum balances for the individual
control volumes of the tube network to be calculated, the header control volume is
2
The Courant-Friedrichs-Lewy condition is a necessary condition for numerical stability. Here the
numerical range of dependence must encompass the analytical domain of dependence, in order to
safeguard the convergence of the numerical solution uni against the analytical solution u.xi ; n /.
3,
2+
k
2,
k+
3,
1/
1/
1
2,
2+
k+
1
1+
,k
2,
2
1/
k
k+
1/
2,
2,
1+
1
k+
1
,k
/2
0+
1,
k
1
1/
k+
1,
0+
2,
1
k+
1
hd
j
/2,
i+1
j
/2,
i-1 i,j
j
/2, ,j
i-3 i-1
,j
i-2
Fig. 6.15 Discretization of the header and the connected tubes (Walter 2001)
not taken into account, so that the tridiagonal structure of the matrix for the balance
equations of the momentum is retained.
This means that we do not need to determine the pseudo-velocity w, O due to
the decoupling of the header in its computational points. Decoupling does not
occur, however, in the conditional equation for the header pressure. As a result,
the calculation of the pressure in the header is not independent of the balance cells
adjacent to the header and therefore results in
X X
aPhd phd D aWhd;j pi;j C aEhd;k p1;k C bhd (6.51)
j k
aWhd;j D .%A/iC 1 ;j dwi;j (6.52)

2
aEhd;k D .%A/0C 1 ;k de1;k (6.53)

2
X X
aPhd D aWhd;j C aEhd;k (6.54)
j k
and
.%0hd %hd /Vhd X X

bhd D C .%wA/
O iC 1 ;j .%wA/
O 0C 1 ;k (6.55)
j
2
k
2
The pressure correction equation to calculate the velocity correction can be

written for the header as follows:
X X
aPhd p0hd D aWhd;j p0i;j C aEhd;k p01;k C bhd (6.56)
j k
aWhd;j D .%A/iC 1 ;j dwi;j (6.57)

2
aEhd;j D .%A/0C 1 ;k de1;k (6.58)

2
X X
aPhd D aWhd;j C aEhd;k (6.59)
j k
and
.%0hd %hd /Vhd X X

bhd D C .%w A/iC 1 ;j .%w A/0C 1 ;k (6.60)
j
2
k
2
The calculation of the spec. enthalpy of the header hhd is, as in the case of
pressure correction, not independent of the balance volumes adjacent to the header
control volume.
The conditional equation for determining the spec. enthalpy of the header thus
results in
X X
aPhd hhd D aWhd;j hi;j C aEhd;k h1;k C bhd (6.61)
j k
%0hd Vhd
a0Phd D (6.62)

aWhd;j D maxŒ.%w/iC 1 ;j ; 0AiC 1 ;j (6.63)
2 2
aEhd;k D maxŒ.%w/0C 1 ;k ; 0A0C 1 ;k (6.64)

2 2
bhd D Schd Vhd C a0Phd h0hd (6.65)

and
X X
aPhd D aWhd;j C aEhd;k C a0Phd Sphd Vhd (6.66)
j k
The coupling of the control volume for the header to the balance cells of the tubes
adjacent to the header leads to the loss of the tridiagonal structure in the coefficient
matrix for the conditional equations of pressure, enthalpy and the velocity field
(pressure correction equation (6.56)). The resulting bandwidth of the coefficient
matrix is highly dependent on the order of the numbering of the control volumes
adjacent to the header. A bandwidth optimization for the coefficient matrices should
be performed, in order to obtain the narrowest possible band structure for the
equation systems to be solved.
Balance Equations of the Control Volumes Adjacent to the Header
Figure 6.15 shows the tube control volumes adjacent to the computational cell of
the header—the counting direction of the sketched computational cells of the tubes
connected to the header is consistent with the indicated flow direction.
If we regard the indices of the velocities of the tube heads shown in Fig. 6.15,
it can be seen that the velocities at the boundary between the computational cell
of the header and the control volumes adjacent to it are designated by 0 C 12 . This
designation based on the conceptual model represents an imaginary, zeroth balance
cell, which is placed ahead of the first regular computational cell of the tube, instead
of the header control volume.
The conditional equation for the pseudo-velocities wO 0C 1 ;k of the tubes k, k C 1,
2
etc. can thus be written, independent of the flow direction of the working fluid as
illustrated in Fig. 6.15:
aee0;k w1C 1 ;k C b0;k

wO 0C 1 ;k D 2
(6.67)
2 ae0;k
%00C 1 ;k A0C 1 ;k x0C 1 ;k

2 2
a0e0;k D 2
(6.68)

!
1C 1 ;k h i
aee0;k D 2
C max .%w/1C 1 ;k ; 0 A1C 1 ;k (6.69)
x1C 1 ;k 2 2
2
ae0;k D aee0;k C a0e0;k Sp0;k A0C 1 ;k x0C 1 ;k (6.70)

2 2
and
b0;k D Sc0;k A0C 1 ;k x0C 1 ;k C a0e0;k w00C 1 ;k (6.71)

2 2 2
The index ee of the coefficient aee0;k describes the eastern neighbor of the control
volume e on the staggered computational grid. In contrast to the relationship derived
in Sect. 3.5.3 for the calculation of the pseudo-velocity (Eq. (3.98)), the coefficient
aw0;k is no longer included in Eq. (6.67)—it can be set to zero, based on the
assumption of equal velocity at the left-hand boundary of the imaginary cell and
the first regular balance cell.
The pressure loss due to acceleration caused by the entry of the working fluid
from the header into the tube is addressed in the proportional source term Sp0;k
through the drag coefficient inl , which can be found in, e.g., Richter (1962), Eck
(1988), or Fried and Idelchik (1989).
j pR 0C 1 ;k j %0C 1 ;k w0C 1 ;k maxŒw0C 1 ;k ; 0

Sp0;k x0C 1 ;k D 2
.1 C inl / 2
ˇ
2
ˇ 2 (6.72)
2 jw0C 1 ;k j ˇ ˇ
2 2 ˇw0C 1 ;k ˇ
2
If the direction of flow in the tubes k or k C 1, etc. is opposite to the direction

of flow shown in Fig. 6.15, the pressure loss due to acceleration in the relationship
for the proportional source term Sp0;k is set to zero with the aid of the operator
maxŒA; B—this is in line with the conceptual model for the header, since the entire
momentum transported by the flow from the tube into the header is destroyed. In
this case, we do not need to address pressure recovery.
The conditional equations for the pressure field of the first balance cells of the
tubes k, k C 1, etc. result in the following:
aP1;k p1;k D aW1;k phd C aE1;k p2;k C b1;k (6.73)
aW1;k D .%A/0C 1 ;k dw1;k (6.74)

2
aE1;k D .%A/1C 1 ;k de1;k (6.75)

2
aP1;k D aW1;k C aE1;k (6.76)
and
.%01;k %1;k /A1;k x1;k

b1;k D C .%wA/
O 0C 1 ;k .%wA/
O 1C 1 ;k (6.77)
2 2
The momentum balance Eq. (3.69) for the tubes k, k C 1, etc. can thus be
expressed in the following form, on the basis of the newly determined pressure field
for the flow direction of the working fluid shown in Fig. 6.15:
ae0;k w0C 1 ;k D aee0;k w1C 1 ;k C b0;k C .phd p1;k /A0C 1 ;k (6.78)

2 2 2
The coefficients in Eq. (6.78) can be calculated with the aid of the relationships
in (6.68) to (6.71).
The correction equation for the velocity field of the first balance cells of the tubes
k, k C 1, etc. results in the following:
aP1;k p01;k D aW1;k p0hd C aE1;k p02;k C b1;k (6.79)
aW1;k D .%A/0C 1 ;k dw1;k (6.80)

2
aE1;k D .%A/1C 1 ;k de1;k (6.81)

2
aP1;k D aW1;k C aE1;k (6.82)
and
.%01;k %1;k /A1;k x1;k

b1;k D C .%w A/0C 1 ;k .%w A/1C 1 ;k (6.83)
2 2
The conditional equation for the spec. enthalpy h1;k of the kth tube can be written
as follows:
aP1;k h1;k D aW1;k hhd C aE1;k h2;k C b1;k (6.84)
%01;k A1;k x1;k

a0P1;k D (6.85)

b1;k D .Sc A x/1;k C .a0P h0 /1;k (6.86)
aW1;k D maxŒ.%w/0C 1 ;k ; 0A0C 1 ;k (6.87)
2 2
aE1;k D maxŒ.%w/1C 1 ;k ; 0A1C 1 ;k and (6.88)

2 2
aP1;k D aW1;k C aE1;k C a0P1;k .Sp A x/1;k (6.89)
By using the relationships set out in Eqs. (6.67) to (6.89), we can set up all the
balance equations for the first of each regular control volume of the tubes (the heads
of which are located in the header); each of these control volumes is adjacent to
the computational cell of the header. The equations presented here can be used
regardless of the flow direction prevailing in the tube.
In order to obtain a complete set of equations for all the tubes connected
to a header, the necessary relationships for the tube ends that open into the
header must be derived by means of a similar method. In the case of the tube-
header model explained here, the complete set of equations for the two pressure
correction procedures SIMPLER and PISO can be found in Walter (2001), Walter
and Weichselbraun (2002b), Walter and Linzer (2005c), or Walter (2007a).
6.3.3 Model for the Drum
The drum—the most characteristic feature of a natural circulation boiler—is the core
of the evaporator system and must fulfill a wide variety of tasks (see Sect. 6.1.1).
It is primarily used as a link between the downcomers and the risers to ensure the
circulation of the working fluid and to separate the water-steam mixture emerging
from the riser tubes of the evaporator. The saturated steam is drawn off at the drum
apex and fed to the superheaters.
To prevent the drum from drying out, pre-warmed water is fed to it through the
feed water tubes; this water is more or less completely mixed with the water of the
drum. The salts introduced with the feed water cannot leave the evaporator system
with the saturated steam. To prevent an unacceptably high concentration of salts in
the evaporation system, a certain amount of water is constantly withdrawn from the
drum (= blow-down).
Figure 6.16 shows the sketch of a drum with all variables that are relevant for
the derivation of the drum balance equations—k feed water lines, j risers, and n
downcomers can be connected to the drum. A mass and energy sink is provided
for the blow-down as a function of time. This mathematical treatment of the blow-
down is advantageous in that a drum blow-down can be activated or deactivated at
any time. Only one piping is available for the saturated steam to be drawn off from
the drum—and this piping can be branched into any number of parallel tubes. This
approach was chosen because the pressure in the drum could no longer be clearly
determined in the case of multiple steam outlet tubes arranged in parallel.
As shown in Fig. 6.16, k feed water mass flows mP feed and the water-steam mixture
from the j risers enter the drum. In contrast to the mathematical header model,
separation of the two phases of the working fluid takes place for the mass flow
flowing out of the risers. The water entering the drum from the risers mixes with the
saturated water in the drum. The saturated steam in the drum is also mixed with the
steam phase entering the drum from the risers.
In the model assumption for the two-phase mixture emerging from the risers for
both phases of the working fluid (homogeneous two-phase model), perfect mixing is
provided—but this assumption does not apply to the feed water entering the drum.
The heating of the feed water to the saturated water temperature of the drum is not
always a given, depending of course on the structural design of the drum. In order to
address the effects on the boiler dynamics caused by this situation as well, a variable
degree of mixing of the incoming feed water with the saturated water in the drum
can be provided for. A detailed description of the mathematical formulation of this
problem is given later in this chapter.
As shown in Fig. 6.16, the blow-down mass flow mP blow , the n mass flows in the
downcomers mP dci , and the mass flow of steam mP D;out at the apex of the drum all
Steam outlet
mD,out , hD,out
Feed water inlet
mfeed1 , hfeed1 m D,dru ,h D,dru

Cyclone
rin
,dr
u
mfeedk , hfeedk
m riser j , hriser j
Risers
mf,dru, hf,dru
H Tro
m riser i , hriser i
m riser1, hriser1
m blow, hblow
m dc1, Blow-down
hdc 1 mdc i , mdc n,
hdci hdc n
Downcomers
Fig. 6.16 Discretization of the drum and the connected tubes (Walter 2001)
exit the drum. The blow-down mass flow always leaves the drum in a saturated
water state; on the other hand, the outlet mass flow of the steam mP D;out can leave the
drum in the saturated steam state, or in a state with low residual moisture. The spec.
enthalpy of the mass flows that flow into the downcomers is dependent on the degree
of mixing of the feed water entering the drum with the saturated water already
in the drum. The mass flow entering the downcomer may experience subcooling,
depending on the degree of mixing of the feed water mass flow with the drum water.
In the case of the drum model—and in line with the conceptual model of the
header described in Sect. 6.3.2—we can also assume that the momentum transported
into the drum with the entry of the working fluid is completely destroyed—and
also that it builds up again at the tubes (connected to the drum) through which the
working fluid leaves the drum.
In relation to the variables shown in Fig. 6.16, the water and steam mass in the
drum is calculated by means of
mf ;dru D %f ;dru Af ;dru ldru (6.90)

or

mD;dru D %D;dru Adru Af ;dru ldru (6.91)
where ldru is the length of the drum, Adru is the total cross-sectional area of the drum,
Af ;dru is the cross-sectional area of the drum taken up by the water, while %f ;dru and
%D;dru represent the densities of the working fluid at the boiling line or dew-point
line under drum pressure.
If we balance the incoming and outgoing mass and energy flows of the drum
(illustrated in Fig. 6.16), the energy3 and mass balance for the drum can be expressed
as follows:
Energy balance of the drum:
d mf ;dru hf ;dru d mD;dru hD;dru X k X j

C D mP feedi hfeedi C mP riseri hriseri
d d iD1 iD1
X
n
d pdru
mP dci hdci mP blow hblow mP D;out hD;out C Vdru (6.92)
iD1
d
Mass balance of the drum:
d mf ;dru d mD;dru Xk Xj
Xn
C D mP feedi C mP riseri mP dci mP blow mP D;out (6.93)
d d iD1 iD1 iD1
The time derivatives contained in the energy and mass balance are approximated
by finite differences. The discretization of the derivatives of the balance equations
is carried out by means of backward differences and results in the following:
d mf ;dru hf ;dru mf ;dru hf ;dru m0f ;dru h0f ;dru

D
d
d mD;dru hD;dru mD;dru hD;dru m0D;dru h0D;dru
D
d
d mf ;dru mf ;dru m0f ;dru
D
d
d mD;dru mD;dru m0D;dru
D
d
d pdru pdru p0dru
D
d
3
In the rate of change terms of the energy balance, the internal energy of the water or the steam
was replaced with the corresponding spec. enthalpies.
The variables designated by a 0 represent the state of the variables at the previous
time step.
If the mass balance of the drum Eq. (6.93) and the relationship for the amount
of steam contained in the drum (Eq. (6.91)) are inserted into the energy balance
Eq. (6.92), we obtain the following relationship for the cross-sectional area occupied
by the water in the drum:

a1 C a2
ldru
Af ;dru D (6.94)
%f ;dru hf ;dru %D;dru hD;dru C hD;out %D;dru %f ;dru
X
k X
j
X
n
a1 D mP feedi hfeedi C mP riseri hriseri mP dci hdci mP blow hblow
iD1 iD1 iD1
!
X
k X
j
X
n
hD;out mP feedi C mP riseri mP dci mP blow
iD1 iD1 iD1
and
0
a2 D %D;dru Adru .hD;out hD;dru / C %f ;dru Af ;dru hf ;dru
n 0 0 o
hD;out %f ;dru Af ;dru C Adru Af ;dru %D;dru
0
C Adru Af ;dru %D;dru hD;dru C Adru pdru p0dru
Using the drum geometry (as shown in Fig. 6.16), we can also specify an equation
for the cross-sectional area Af ;dru occupied by the water in the drum, dependent on
the drum water level Hdru and the inner drum radius rin;dru :

2 Hdru
Af ;dru D arccos 1
rin;dru C
rin;dru
p
.Hdru rin;dru / Hdru .2rin;dru Hdru / (6.95)
for Hdru rin;dru and

2 1 Hdru
Af ;dru D rin;dru
1 arccos 1 C
rin;dru
p
.Hdru rin;dru / Hdru .2rin;dru Hdru / (6.96)
for Hdru rin;dru .

With the knowledge of the cross-sectional area occupied by the water in the drum
(Eq. (6.94)), we can iteratively calculate the water level in the drum from Eq. (6.95)
or Eq. (6.96).
The steam outlet mass flow mP D;out , which is calculated from the continuity
equation, results in

mP D;out D Af ;dru %f ;dru %D;dru C %D;dru Adru
ldru
h
0 0 i
%f ;dru Af ;dru C Adru Af ;dru %D;dru
X
k X
j
X
n
C mP feedi C mP riseri mP dci mP blow (6.97)
iD1 iD1 iD1
Subcooling of the Working Fluid as It Enters the Downcomer
The construction characteristics of boilers in general mean that heating-up of

the feed water to the saturated water enthalpy of the drum hSat;dru is not always
possible and this may result in the subcooling of the water mass flow entering the
downcomers. The water leaving the drum through the downcomers can thus take on
the following two boundary conditions:
1. The mixing of the incoming feed water with the water contained in the drum
is so complete that the thermodynamic equilibrium is established, and the mass
flow entering the downcomers leaves the drum with the saturated water enthalpy
hSat;dru .
2. No mixing of the incoming feed water with the drum contents takes place. In
this conceptual model, the feed water is fed into the drum immediately adjacent
to the downcomers. Depending on the mixing ratio, the mass flow entering the
downcomers is subcooled to a certain degree, or even to the maximum degree.
If a factor, which in the following is described as a subcooling factor fU , is
introduced, then the two cases described above must represent the limits of this
subcooling factor. The subcooling factor can thus be defined as follows:
hU
fU D (6.98)
hU;max
with the enthalpy difference for subcooling
hU D hSat hf (6.99)
hU;max denotes the maximum achievable subcooling.

mfeed , Control space 1

k
hfeedk
mfeed ,
1
hfeed1
d
ee
d
ee
,h
f
n U,h
dc f
mfeed (1- ),
ed
U
fe
m
hfeed
ed
fe
m
U ,hfeed ,h f,dru n
m f,dru n
m feed n dc
mf,
dru
1
,hf,
d ru
1
Control space 2
mdc ,hdc mdc n ,hdc n

1 1
Fig. 6.17 Subcooling model of the drum (Walter 2001)
Figure 6.17 shows the underlying model for the subcooling of the water exiting
the drum through the downcomers. In this illustration, k feed water lines feed the
mass flows mP feed1 to mP feedk (with the corresponding spec. enthalpies hfeed1 to hfeedk ) to
the drum. U denotes the fraction of the feed water mass flow which flows directly
into the downcomer and causes subcooling. In this model concept, k feed water
mass flows are mixed, forming one entire feed water mass flow which is fed to the
drum mP feed —this entire flow possesses a spec. mixture enthalpy hfeed . If we take the
energy and mass balance for control space 1 shown in Fig. 6.17 and then combine
the two relationships, we can write the equation for the mixture enthalpy of the feed
water hfeed as follows:
P
k
mP feedi hfeedi
iD1
hfeed D (6.100)
P
k
mP feedi
iD1
In the model, the entire feed water mass flow mP feed which has entered the drum
is split after mixing, as in the following list:
1. The feed water mass flow mP feed .1 U / mixes with the water contained in the
drum.
2. The remaining feed water mass flow mP feed U flows directly into the downcomers,
where it mixes with the downcomer mass flows mP dci exiting the drum. The entire
feed water mass flow mP feed U going to the downcomers is divided into equal parts
and fed to the individual ndc downcomers.
If we form the energy and mass balance around control space 2 shown in
Fig. 6.17—and then insert the mass balance into the energy balance—we can specify
an equation for the calculation of the individual downcomer enthalpies hdci :
U
mP dci hf ;dru C hfeed hf ;dru mP feed
ndc
hdci D (6.101)
mP dci
P
k
where mP feed D mP feedi . We obtain the minimum entry enthalpy into the single
iD1
downcomer (= maximum subcooling) when we insert U D 1 into Eq. (6.101); and
this in turn results in
1
mP dci hf ;dru C hfeed hf ;dru mP feed
ndc
hdci ;max D (6.102)
mP dci
Substitution of the fluid enthalpy hf in Eq. (6.99) by hdci or hdci ;max and subse-
quent insertion in Eq. (6.98) provides a link between U and fU . In this way, we now
have a clear interpretative possibility for the subcooling factor and according to this
interpretation, it is the mass flow fraction of the feed water that is mixed with the
saturated water upon entering the downcomers.
To complete the drum model, it is necessary to adopt some kind of regulation
for the drum water level, as the water level in the drum during operation is subject
to strong fluctuations, especially during load changes. In order to ensure that the
degree of water level fluctuation specified by the drum manufacturer (high and low
water level) is adhered to in any operating state, regulation of the feed water mass
flow is necessary, as a function of drum water level. However, detailed treatment of
the drum water level regulation is not covered here—we refer only to the relevant
standard VDI 3502. Walter (2001) provides a three-component control for the water
level in the drum and a maximum water level control. In Klefenz (1991) an overview
of boiler control systems is given.
6.3.4 Model of an Spray Attemperator
The spray attemperator is a device used in boiler construction to regulate the

temperature of the working fluid. The steam temperature should be kept as constant
as possible before the steam enters the superheater stage or steam turbine (following
the cooler stage). The advantage of the spray attemperator lies in its simple structure
and—compared to a surface cooler—its faster regulating speed.
Figure 6.18 shows a tube section with a symbolized injection point. The
discretization of the tube should be one-dimensional. The general, non-staggered
computational cell i, the computational point of which lies directly below the
injection point, possesses a mass flow source mP Inj due to the injection. The mass flow
additionally supplied to the control volume i via the source has a spec. enthalpy of
hInj . The following specifies the relationships necessary for calculating the control
volume of the injection point, based on the SIMPLER algorithm.
For the control volume i with the additional mass flow source shown in Fig. 6.18,
the conditional equation for the pseudo-velocity can be specified as follows:
awi wi 1 C aeei wiC 3 C bei

wO iC 1 D 2 2
(6.103)
2 aei
%0iC 1 AiC 1 xiC 1

2 2
a0ei D 2
(6.104)

bei D Sci AiC 1 xiC 1 C a0ei w0iC 1 (6.105)
2 2 2
!
iC 3 h i
aeei D 2
C max .%w/iC 3 ; 0 AiC 3 (6.106)
x1C 3 2 2
2
Fig. 6.18 General control mInj ,hInj

volume with mass flow
source (Walter 2001)
x i-1/2 x i+1/2
W w P e E
i-1 i-1/2 i i+1/2 i+1
x xi Control volume
!
1 1 h i
awi D 2
C max .%w/i 1 ; 0 Ai 1 and (6.107)
x1 1 2 2
2
aei D awi C aeei C a0ei Spi AiC 1 xiC 1 (6.108)

2 2
The index ee of the coefficient aeei denotes the eastern neighbor of the control
volume e on the staggered computational grid.
The conditional equation for the pressure field of the balance cell i can be derived
from Eq. (3.105) for the 1D case and is as follows:
aPi pi D aWi pi1 C aEi piC1 C bi (6.109)
.%0i %i /Ai xi
bi D C .%wA/
O i 1 .%wA/
O iC 1 ˙ mP Inj (6.110)
2 2
aWi D .%A/i 1 ;j dwi (6.111)

2
aEi D .%A/iC 1 ;j dei and (6.112)

2
aPi D aWi C aEi (6.113)
with the coefficients dwi and dei according to Eq. (3.104). In comparison to
Eq. (3.106) in Sect. 3.5.3, the residual bi of the conditional equation for the pressure
(Eq. (6.109)) has the additional term ˙mP Inj . This term is a correction of the balance
equation for the computational cell i with additional mass flow source or sink. In
this injection case, the coefficient bi must be supplemented by an additive term.
The balance equation for the momentum (3.69) and the pressure correction
equation (3.85)—written for the 1D case—are solved on the basis of the newly
determined pressure field. The residual bi of the Eq. (3.85) must also be supple-
mented by the term ˙mP Inj , in line with Eq. (6.110).
When solving the energy balance, care must be taken to increase the constant
source term Sci by the value mP Inj hInj in the case of a source, or decrease it in the case
of a sink.
6.3.5 Example of Use for the Transient Boiler Model
Figure 6.19a shows a heat recovery steam generator of horizontal design—a so-
called vertical tube boiler with an auxiliary firing system. The auxiliary firing system
is used to bring the flue gas (which exits the gas turbine at a temperature of between
510 and 650 ı C and has a high oxygen content) to a higher temperature level. This
increases the steam production and the achievable steam parameters of the heat
recovery steam generator—and also enables the intermediate superheating of the
Fig. 6.19 Heat recovery steam generator, horizontal design. (a) Heat recovery steam generator,
horizontal design (Semedard and Scheffknecht 1997). (b) Model of the low-pressure evaporator
working fluid. After passing through the auxiliary firing system, the flue gas enters
the boiler and is cooled on the boiler’s individual heating surfaces by convection.
The first superheater heating surface subjected to the gas flow must not only absorb
the convection heat—it also has to absorb the radiant heat of the auxiliary firing
system. After passing through the feedwater heating, the flue gas leaves the heat
recovery steam generator through the stack.
Closer examination of the heating surface of the evaporator in Fig. 6.19a shows
that it consists of a large number of vertical boiler tubes arranged in parallel. The
individual levels of the evaporator are thus subjected to a transverse flow of flue
gas—the temperature difference between the gas turbine exhaust flue gas and the
working medium of the boiler decreases in the direction of the flue gas flow.
Figure 6.19b shows a sketch of the simulation model of the studied low-pressure
natural circulation evaporator. The evaporator consists of a drum, an unheated
downcomer, three unheated supply tubes and risers arranged in parallel and three
standardized modules, each comprising a lower and an upper header and two
parallel, heated tube levels. The risers tubes are ending above water level into the
drum. In the simulated configuration of the vertical-tube boiler, neither cyclone nor
cyclone box is installed in the drum. The gas turbine flue gas mass flow enters the
evaporator tube bundle in level 1 and leaves it after passing through level 6. Each
level of the evaporator tube bundle consists of 84 staggered and segmented finned
tubes.
500
Flue gas temperature [°C],

Flue gas mass flow [kg/s]
400
Temperature
300
200
100 Mass flow
0
0 200 400 600 800
Time [s]
Fig. 6.20 Flue gas mass flow and temperature at the inlet of the evaporator heating surface (Walter
and Linzer 2005b)
300
250 Downcomer
Mass flow [kg/s]
200 Riser 1
150
100
50 Inlet tube 1
0 Outlet tube 6
-50
-100 Supply tube 3
-150
0 200 400 600 800
Time [s]
Fig. 6.21 Mass flow distribution in the evaporator of the vertical tube boiler (Walter and Linzer
2005b)
A fast, hot start of the natural circulation heat recovery steam generator was
assumed for this simulation example. The boiler is restarted after a short shutdown
phase, which might be a night shutdown, for instance. Drum pressure is 13.5 bar
and remains constant during the entire simulation.
Figure 6.20 shows the temporal development of the gas turbine exhaust gas mass
flow and temperature in front of the evaporator heating surface. During the first
120 s of the startup procedure, the boiler is flushed with the gas turbine flue gas.
After completion of the flushing process, the gas turbine starts up and the flue gas
mass flow and flue gas temperature increase. After around 730 s, the gas turbine
reaches its full-load condition.
The progression of the mass flow at selected points in the low-pressure evaporator
is shown in Fig. 6.21. During the first phase of the fast, hot start, the temperature
of the tube wall surface is higher than the flue gas temperature. Transfer of heat
from the finned tubes in the direction of the flue gas therefore takes place—and
consequently a cooling of the evaporator tubes. During this period, a minimal water
circulation already occurs in the evaporator of the heat recovery boiler. The direction
of circulation of the working fluid, however, runs from the drum over the tubes of the
evaporator bundle towards the downcomer. With increasing mass flow and the rising
temperature of the gas turbine flue gas, the heat exchange undergoes a direction
change between the tube bundle and the flue gas. The incipient steam production in
the most intensively heated evaporator tubes 1 and 2 leads to the deceleration and
subsequent reversal of fluid flow in these tubes—it is because of this process that
the direction of the water circulation of the working fluid in the downcomer changes
from an upward to a downward flow. Around 350 s after the start of the simulation,
the incipient steam production in evaporator tubes 3 and 4 is sufficiently intense to
cause a reversal of flow in them (these tubes are not shown in Fig. 6.21). This can be
indirectly ascertained from the rise of the mass flow in the downcomer, in evaporator
tube 6, or in riser 3.
Due to the weak heating in evaporator tubes 5 and 6, deceleration and reversal
of the direction of fluid flow from a downward to an upward flow first takes place
in these evaporator tubes between 640 s and 670 s after the start of the simulation.
When full-load condition is reached, all the evaporator tubes evince an upward flow
of fluid.
6.4 Flow Instabilities
In many chemical/technical energy systems and devices the working fluid exists in
a single and/or two-phase state. Compared to the single-phase flow, the two-phase
flow evinces a greater tendency towards fluid-dynamic instabilities. These (inter
alia) might appear as fluctuations of the average density in the tube, as pressure
loss fluctuations, fluctuations in the mass flow, periodic changes in the flow patterns
of the two-phase mixture, or as wall temperature fluctuations. In practice, these
instabilities can lead to vibrations in plant components, non-uniform mass flow
distributions in tube registers, the early onset of boiling crisis, unequal heat flow
or difficult measurement and control of system parameters. These flow instabilities
and thermal-hydraulic oscillations can thus affect the control or operation of the
plant and are definitely undesirable—so care must be taken to avoid the occurrence
of such instabilities, through constructive measures in the design of process and
energy systems and their components.
Initial investigations into the stability of two-phase flow systems were conducted
by Ledinegg (1938). There followed a wide range of studies tackling various aspects
of flow instabilities and thermal-hydraulic oscillations experimentally and/or analyt-
ically, e.g., Mayinger and Kastner (1968), Yadigaroglu and Bergles (1972), Takitani
and Sakano (1979), Thelen (1981), Aritomi et al. (1981), Taleyarkhan et al. (1981),
Li et al. (2004), Martin et al. (1984), Ding et al. (1995) Achard et al. (1985),
6.4 Flow Instabilities 575
Aritomi et al. (1986a), Aritomi et al. (1986b), Taleyarkhan et al. (1985), Lahey et al.
(1989), Satoh et al. (2001), Chang et al. (1993), Chang and Lahey (1997), Clausse
et al. (1989), Nayak et al. (2003), Linzer and Walter (2003), Walter et al. (2005a),
Kakaç and Bon (2008), Nayak and Vijayan (2008), or Ruspini (2013).
Bouré et al. (1973), Bergles (1976), or Yadigaroglu (1981) covered a classifica-
tion of the different types of instabilities. Tables 6.3 and 6.4 show the classification
proposed by Bouré et al. (1973). It is based on the difference between the static
and the dynamic characteristics of the conservation equations used to describe the
dynamics of the imbalance state. Fluid-dynamic instabilities are therefore structured
(according to Bouré et al. (1973)) into static (aperiodic) and dynamic (periodic)
instabilities. An instability is known as composite when different elementary
mechanisms that interact with one another in a process cannot be separately
analyzed. Instabilities which can be observed only after the occurrence of primary
instabilities are referred to as secondary phenomena.
Steady-state instabilities can be determined with the aid of the equations that
are necessary for describing a steady-state or quasi-steady-state flow. The system
variables of the instability that arises are thus a function of the local variables and
not the time variables. A static instability is characterized by the fact that it may
lead to another steady-state solution (Ledinegg instability) or to periodic fluctuations
around the operating point (e.g., flow pattern instability).
On the other hand, a dynamic instability is characterized by the influence of
inertia (time constant of the system) or by the dynamic feedback effects of the
different system components.
Table 6.3 Classification of static flow instabilities, (Bouré et al. 1973)

Classification Type Mechanism Characteristics
@ pint @ p
Fundamental Ledinegg- @mP
@mPext Sudden, possibly major
static instability changes in the flow
instabilities parameters; a new stable
operating condition
Boiling crisis Ineffective removal of heat Wall temperatures excursion
from the heated tube wall and flow oscillations
surface
Fundamental Flow pattern Change between bubble flow Cyclic change of the flow
relaxation transition (less void, large amount of pattern combined with mass
instabilities instability pressure loss) and annular flow fluctuations
flow (high steam content,
lower pressure loss)
Compound Geysering, Periodic adjustment of Periodic process of
relaxation Chugging, metastable conditions, caused overheating and sudden
instabilities Bumping by, e.g., a lack of nucleation evaporation combined with
sites possible expulsion and refilling
Table 6.4 Classification of dynamic flow instabilities (Bouré et al. 1973)

Classification Type Mechanism Characteristics
Fundamental Acoustic Resonance of pressure High frequency
dynamic instability instability waves (10–100 Hz), relatively
low amplitude of the
perturbation
Density wave Delay and feedback effects Low frequency ( 1
oscillation between mass flow, density, Hz), high amplitude of
and pressure drop the perturbation
Compound-dynamic Thermally Interaction between variable Occurs during film
instability induced heat transfer coefficients and boiling
oscillations fluid-dynamic processes
Parallel tube Interaction between a Different modes of
instability smaller number of parallel flow redistribution
flow channels
Compound dynamic Pressure drop Mass flow fluctuations cause Very low frequency
instabilities as instability a dynamic interaction ( 0:1 Hz)
secondary between the tube and the
phenomena compressible volume
6.4.1 Static Flow Instability
Tabelle 6.3 provides an overview of the static flow instabilities according to Bouré
et al. (1973), these will be shown in more detail in the following sections.
Fundamental Static Instability
Ledinegg Instability
Figure 6.22a shows a simple two-phase system consisting of a pump, a uniformly

heated tube and two water or water-steam reservoirs (designated by their pressures
p1 and p3 ) and their connecting tubes. As per Yadigaroglu (1981), the Ledinegg
criterion can be derived for this system as follows:
The pressure difference p2 p1 (subsequently referred to as an external charac-
teristic of the system) is expressed by
dw
p2 p1 D pext Iext (6.114)
d
where Iext is the inertia of the external system, pext expresses the pressure loss of
the pump, and w denotes the average flow velocity. The frictional pressure drop and
the pressure change due to the geodetic height were disregarded in Eq. (6.114) for
reasons of simplicity. The pressure difference along the heated tube channel shown
Pressure difference
a) b)
Pressure reservoir
p 2
3
D 1
1
cs x =
D <1
3
Heated tube
<x
pext
cteristi
(Case 1)
s0
0
D=
istic
x
chara
s
tic
pext
cter
ris
te
(Case 2)
Tube
ara
ac
p
ar
p
e ch
2
ch
1
be
Tub
Tu
Pressure reservoir Pump
Mass flow
Fig. 6.22 Two-phase system (a) Flow system; (b) Internal and external pressure difference mass
flow characteristics
in Fig. 6.22a can be expressed as follows:
dw
p2 p3 D pint C Iint (6.115)
d
pint denotes the steady-state internal tubular characteristics and Iint represents the
inertia of the internal system. By combining equations (6.114) and (6.115), we
obtain the total pressure loss
dw
p3 p1 D pext pint .Iext C Iint / D const. (6.116)
d
for the system in question. Equation (6.116) must apply for all times.
The following applies for slight perturbations around a time-averaged equilib-
rium point (designated by 0 ):
ˇ
@pext ˇˇ
pext ./ D p0ext
C •pext ./ Š C •w./ p0ext (6.117)
@w ˇ0
ˇ
0 0 @pint ˇˇ
pint ./ D pint C •pint ./ Š pint C •w./ (6.118)
@w ˇ0
w./ D w0 C •w./ (6.119)
Inserting the relationships (6.117) to (6.119) into Eq. (6.116) and eliminating the
steady-state values gives us a conditional equation for the perturbation of the average
flow velocity:
ˇ ˇ
d •w @pext ˇˇ @pint ˇˇ
.Iext C Iint / D •w./ (6.120)
„ ƒ‚ … d @w ˇ0 @w ˇ0
I „ ƒ‚ …
b
The solution of Eq. (6.120)
•w./ D •w.0/e.b=I/ (6.121)
shows that the perturbation increases with a positive numerator b. To ensure an

attenuation of the perturbation—and thus the stability of the system—the following
criterion must be met:
@pext @pint
< (6.122)
@w @w
In effect, if the slope of the pressure drop/mass flow density curve for the tube
in question (internal characteristic) is less (it thus has a greater negative value) than
that for the entire system (external characteristic), a static instability exists. Thus, if
we know the characteristics of the external system (the pump characteristic curve in
the case of a single tube) and the internal system (pressure loss of the system), the
existence of a Ledinegg instability can be predicted. This dependency of pressure
loss and flow velocity or mass flow density was first described by Ledinegg (1938).
Further work on aperiodic instability was carried out by, e.g., Profos (1947), Chilton
(1957), Profos (1959), Wörrlein (1975), Thelen (1981), Padki et al. (1992), Walter
and Linzer (2004b), Linzer and Walter (2003), Walter and Linzer (2006b), or Walter
and Linzer (2006f).
Figure 6.22b shows the tube characteristics for a channel where a liquid (xD D 0),
gaseous (xD D 1) or two-phase4 (0 < xD < 1) flow through. Two pump
characteristic curves designated as pExt are also shown. The characteristic curve
of a centrifugal pump (referred to as Case 1) intersects the two-phase pressure loss
characteristic curve three times. According to the Ledinegg criterion in Eq. (6.122),
operating point 1 is unstable. A minor perturbation causes the operating point to
change to point 2 or 3. These two operating states meet the criterion specified above
and are therefore stable. Since the mass flow at operating point 2 is less than that
4
When a subcooled liquid enters a constantly heated flow channel and is partially evaporated, the
static pressure in that channel will decrease as the mass flow density increases. This relationship
between pressure drop and mass flow density exists within a specific range for the mass flow
density when the subcooling of the incoming liquid exceeds a certain critical value (Huhn and
Wolf 1975).
of the original operating state, a risk of insufficient heat removal exists. This may
subsequently damage the evaporator tube and consequently also the heat exchanger.
This can be remedied by throttling the pump flow. As a result, we create the pump
characteristic curve described in Fig. 6.22b as Case 2. The overall system now meets
the Ledinegg criterion and is also stable at operating point 1.
The following three factors generally have a stabilizing effect on aperiodic
instability: a reduction in the subcooling of the incoming fluid, an increase in system
pressure5 and the installation of a flow restrictor (throttle) at the tube inlet (where a
single-phase flow still exists). One disadvantage of restricting the flow by a throttle
is that the pressure loss increases quadratically as the load increases—this is due
to the pre-throttle, which must be designed for the most unfavorable load case—so
effective pre-throttling of the flow often leads to high pressure losses at full boiler
load.
Flow Reversal
A saddle curve—as evinced by the Ledinegg instability—cannot occur in natural

circulation systems as a characteristic curve of water tubes. In contrast, however,
Wörrlein (1975) is of the opinion that a second type of aperiodic instability can
occur—viz., a reversal of the flow in a natural circulation system with widely
differently heated tube systems fed by a common downcomer system.
Figure 6.23 shows an example of this kind of circulation system—a natural
circulation two-pass boiler (left-hand figure) and the simplified model used for
the subsequent stability analysis (right-hand figure). The flue gas (created in the
combustion chamber of the boiler by the combustion of the fuel-air mixture) leaves
the chamber through the screen wall and enters the second pass—the convection
pass—of the boiler. Both the combustion chamber and the convection pass are
surrounded by evaporator tubes, which consist of finned tubes (membrane wall)
welded together. The evaporator tubes (which at the same time form the boiler walls)
are connected by headers to the unheated downcomers.
The model of the two-pass boiler consists of a drum, an unheated downcomer,
the manifold (header), and two differently heated riser systems. The more-strongly
heated tube system 2 corresponds to the combustion chamber, while the more-
weakly heated tube system 1 represents the wall tubes of the second pass. The upper
part of both riser systems is unheated and the tubes enters directly into the drum.
The determination of the mass flow distribution in the tube network of such a
natural circulation boiler with differently heated evaporator tubes can be carried out
using either a graphical or a numerical method. The method that will ultimately be
used depends on the issue involved (e.g., a steady-state or a transient problem) and
on the complexity of the analyzed boiler.
5
The Ledinegg instability occurs predominantly in low pressure systems.
Drum Steam outlet to

Sidewall header superheater
20 m
Drum
Feed
water
Header 15 m
Screen wall
Flame
.
m0
.
m1
.
m2
Downcomers
Burner
Convection pass . .
Riser system 1
Riser system 2
q1 q2
Downcomer
0m
Sidewall header Manifold Manifold
Fig. 6.23 Natural circulation boiler with two-pass construction and its simplified model (Walter
2006a)
To obtain a better understanding of the problems caused by water circulation in

natural circulation boilers, the graphical stability analysis is discussed below, based
on the two-pass boiler shown in Fig. 6.23 (the graphical stability analysis enables
us to determine the mass flow distribution under steady-state operating conditions).
Following this, several results of a numerical analysis (for steady-state and transient
operating conditions) performed on this boiler are briefly discussed.
Before we can start with the graphical stability analysis, we must still clarify
some basic relationships for the determination of the tube characteristic curves
(necessary for the analysis) as they are shown in Fig. 6.24.
In general, the total pressure drop pcompl in a vertical tube with a two-phase
flow can be calculated by means of
X
pcompl D pinl pout D pstH C pFric C pAc C pmoul (6.123)
The pressure difference due to the geodetic height (static pressure) is calculated
thus:
1
pstH D g.Hout Hinl /: (6.124)
v
The average spec. fluid volume in Eq. (6.124) results in the following for a tube
with a constant cross-sectional area A:
Zl
1
vD v.x/dx (6.125)
l
0
a) b)
Pressure difference ,
Pressure difference
pcompl
Steam content
pstH
pstH
pcompl
pcompl
xD
pFric
pFric
pAc
Mass flow Mass flow
Fig. 6.24 Tube characteristic curves (a) unheated downcomer; (b) heated water tube or riser
The fluid-mechanical energy loss due to friction is calculated for a single-phase

flow as per the relationship already described in Sect. 2.7.1
l mP 2Flux v
pFric D Fric (6.126)
dhyd 2
or is given by the following equation for the pressure drop in a two-phase flow:
l mP 2Flux vSat 2
pFric D Fric ˚ (6.127)
dhyd 2
The acceleration pressure loss pAc (caused by the increase in volume of the
working fluid in a heated channel) can be approximately calculated in the heated
single-phase area by means of
pAc D mP 2Flux .vout vinl / (6.128)
In comparison to the fluid-mechanical energy loss due to friction, pAc usually

attains negligibly small values. In the area of the heated two-phase flow, the
acceleration pressure loss is dependent on both the pressure and the steam content.
Nowotny (1982) and Stribersky and Linzer (1984) indicate relationships for an
approximate calculation of the acceleration pressure drop in the area of the heated
flow. pPAc D 0 in unheated, one or two-phase tube sections.
The pmoul term on the extreme right of Eq. (6.123) contains the inlet and
outlet pressure loss and the fluid-mechanical energy loss of all molded tube sections,
such as tube bends, extensions, or constrictions. The pressure drop of a single-phase

fluid flow in molded components is generally calculated by means of:
mP 2Flux v
pmoul D moul (6.129)
2
Relationships for calculating the pressure loss coefficient of molded tube sections
in a single-phase flow can be found in, e.g., Fried and Idelchik (1989), Zoebl and
Kruschik (1982), Truckenbrodt (1983), or Richter (1962). To calculate the two-
phase pressure drop in molded tube sections, please refer to Sect. 2.7.1.
With the aid of the relationships shown above, we can now determine the
individual tube characteristic curves for the simplified model of the two-pass boiler
shown in Fig. 6.23.
Determination of the tube characteristics for an unheated downcomer with a
downflow:
The evaluation of Eq. (6.124) for the static pressure difference provides an almost
constant negative value for all mass flows (curve pstH in Fig. 6.24a). To obtain
the total pressure loss, the respective positive fluid-mechanical energy loss due to
friction, pFric , must now be added to pstH , as per Eq. 6.123. pFric contains both
the pressure loss due to friction and the pressure loss due to the molded sections.
In order to represent the characteristic curve in Fig. 6.24a, however, the pressure
difference as per Eq. (6.123) was not plotted. To obtain positive values for the
curve—and in contrast to Eq. (6.123)—the pressure difference resulting from the
subtraction of the pressure at the tube inlet from the pressure at the tube outlet was
instead plotted.
This results in the following for a downward flow in the unheated downcomer:
pcompl D pout pinl D .pstH C pFric / (6.130)
On the basis of Eq. (6.130), this results in a decreasing characteristic downcomer

curve (designated by pcompl in Fig. 6.24a) that falls increasingly the more flow
resistance it encounters.
Figure 6.24b illustrates the procedure for the determination of the heated water
tube’s characteristics for both the downstream and upstream flows passing through
the tube. The dash-dotted line shows the development of the steam content at the
tube outlet, at a constant heat flow and with a changing mass flow. The steam content
increases with a decrease in the cooling of the evaporator tube through a reduction
of the cooling mass flow. This results in the static pressure pstH also falling, analog
with the decreasing fluid density (see also Eq. (6.124)). A monotonically increasing
curve is thus the result for the static pressure difference—and with the increase in
mass flow, this curve approximates the value of the unheated tube group.
In addition to the fluid-mechanical energy loss due to friction pFric, the
acceleration pressure drop pAc must also be calculated in the heated tube sections,
as per the relationships mentioned above. The gradients of both pressure drops are
shown in Fig. 6.24b by thin solid lines.
The determination of the tube characteristics for the water tube system must now
take place as per Eq. (6.123), depending on the flow direction of the working fluid.
1. Water tube with upward fluid flow:
An evaluation of Eq. (6.124) for the static pressure drop gives us a positive
value for all mass flows. When we add the individual pressure differences in
Eq. (6.123), the result is the curve pcompl shown as a dotted line in Fig. 6.24b.
2. Water tube with downward fluid flow:
Corresponding to the determination of the downcomer characteristic curve,
the pressure difference (as per Eq. (6.130))—but expanded by the acceleration
pressure drop (as shown in Eq. (6.131) immediately below)—must also be
entered in Fig. 6.24b for the water tube with a downward through-flow.
pcompl D pout pinl D .pstH C pFric C pAc / (6.131)
Subtraction of the fluid-mechanical energy losses pFric and pAc from the
geodetic pressure difference pstH gives us the characteristic curve graph, shown
in Fig. 6.24b by a thick solid line.
All the tube characteristics necessary for the stability analysis of the two-pass
boiler are now available.
In order to determine the mass flow of the fluid flow in the individual tubes of
the boiler, we now have to combine their different tube characteristics. Figure 6.25
illustrates the tube characteristics for the model of the two-pass boiler shown in
Fig. 6.23. The characteristic curve of the downcomer is shown as a solid line, while
the curves of the weakly heated and strongly heated riser tube systems 1 and 2 are
shown as dotted lines. Depending on the direction of flow of the working fluid in
the weakly heated tube system, the mass flows of the two riser systems must now
be added or subtracted (at a constant pressure difference). In the case of a reverse
flow in tube system 1, the curve mP 1 < 0 must be subtracted from the graph of
the strongly heated water tube group 2 (see arrows in Fig. 6.25). If an upward flow
exists, the curve mP 1 > 0 must be added to the characteristics of water tube group 2.
The result is the so-called circulation characteristics (dashed lines) for this natural
circulation system.
For steady-state operation of the boiler, the pressure difference between drum
and header for each of the tube groups shown in Fig. 6.23 must be the same. The
following therefore applies:
p D pcompl;dc D pcompl;riser1 D pcompl;riser2 (6.132)
In addition to the pressure difference, the mass balance for the header as per
mP dc D ˙ jmP riser1 j C mP riser2 (6.133)

Fig. 6.25 Graphical solution
1
m
(Walter and Linzer 2006e)
Pressure difference
m. yste
Do
0
wn
s
1 >
r
co
se
m
Ri
er
m > 2
tem
0
r sys
2
.
Rise
B
C
>0
ic
cte n
ist
ara tio
r
2
m.
ch rcula
0,
>0
teristic
Ci
1 >
ste m 1
charac on
m .
m
.
ti
m1 < 0
Circula
m1 < 0,
y A
Riser s
.
.
Mass flow
and the energy balance as per
mP dc hdc D ˙ jmP riser1 j hriser1 C mP riser2 hriser2 (6.134)
must be satisfied. The negative sign in the mass and energy balance of the header
is used in the weakly heated tube system 1 in the case of a reverse flow. The flow
direction is counted as positive if it runs counterclockwise.
The potential and kinetic energies of the incoming and outgoing mass flows
in the header are disregarded in Eq. (6.134). The header is considered as being
adiabatic. The enthalpy at the inlet into the riser—which we need to calculate the
riser characteristic curve—is equal to the spec. enthalpy of the working fluid in the
header. The outlet enthalpy of the fluid from the drum (necessary for the calculation
of the characteristic curves of tubes with a downward mass flow—for example, the
downcomer characteristic curve) can be calculated with the help of Eq. (6.101).
An exact determination of the inlet enthalpies from the balance equations (6.134)
and (6.101) leads to an intensive complication of the graphical solution. According
to Stribersky and Linzer (1984), an approximate determination of the enthalpies
is sufficient, since the resulting deviations change the characteristic curves only
slightly.
If we look at the circulation characteristics for upward flow in the two risers in
Fig. 6.25 (designated with mP 1 > 0 and mP 2 > 0) and the downcomer characteristics,
we can see that these intersect once at point A. Point A satisfies both the mass
balance (6.133) and the energy balance (6.134), as well as the condition for
an equally pressure difference in the individual tube groups (Eq. (6.132)), thus
providing a stable solution for the desired mass flow circulation. The associated
mass flows in the individual tube systems mP 0 , mP 1 , and mP 2 and the pressure difference
p that occurs can be read from the corresponding abscissa or ordinate.
In the case of a reverse flow in the weakly heated water tube group 1, the
circulation characteristic curve designated by mP 1 < 0 and mP 2 > 0 is used. As
can be seen in Fig. 6.25, this curve intersects twice (at points B and C) with the
characteristic curve of the downcomer. Both of these points represent a possible
solution for the water circulation of the boiler in question, thus satisfying the
equations (6.132) and (6.133). The pressure difference found in point C and its
associated mass flows make this an unstable solution.6
If the heat flow density fed to the weakly heated water tube system 1 is increased,
the circulation characteristic curve will shift in the direction of lower mass flows and
pressure differences. This results in the intersection points of the two solutions B and
C approaching one another. The point at which the two solutions B and C merge
represents the limit value for a unique direction of flow of the fluid in the weakly
heated tube system 1. If the heat flow density qP1 (absorbed by water tube group
1) is heated beyond this limit value, an intersection point between the downcomer
characteristic curve and the circulation characteristic curve mP 1 < 0 and mP 2 > 0 will
no longer exist. In this case, no reverse flow is possible in the system in question.
We must therefore switch to the circulation characteristics of the water tubes for
mP 1 > 0 and mP 2 > 0.
As the above shows, the graphical method for determining the water circulation
mass flows and the pressure difference between the drum and the header is very
illustrative; but it is also very time-consuming. If we wish to perform parameter
studies to obtain, e.g., criteria for the design of a boiler, this must be carried out
using the numerical simulation—however, only stable solutions can be found using
a numerical system analysis. In the following paragraphs, some results of such a
numerical system analysis (steady-state and dynamic) are shown, as illustrated in
Linzer and Walter (2003), Walter (2006a), Walter and Linzer (2006c), or Walter and
Linzer (2006d) (et alia).
Results of a Numerical Steady-State System Analysis
Figure 6.26 shows the mass flows in individual tube groups as the result of a steady-
state stability analysis of the two-pass boiler shown in Fig. 6.23. The heat flow
density for riser system 2 was kept constant at qP2 D 320 kW/m2 , while the heat
flow density for riser system 1 was varied. A negative sign before the mass flows in
Fig. 6.26 indicates a flow direction from drum to header. heat denotes the heating
6
It should be noted at this point that the graphical method does not allow conclusions to be made
as to whether any solution found is stable or unstable. Other methods of testing must be used, such
as the numerical system analysis (which can only find stable solutions).
Fig. 6.26 Mass flow

distribution at varying heating
50 .
m2
ratios (Linzer and Walter 40
2003) .
m2
30
Solution A
20 Solution B
Mass flow [kg/s]

Solution C
10 .
m1
0
1 5 10 20 30 40 50
. .
=q /q
heat 2 1
-10
.
m0
A
-20
.
m 1 0 1 2
-30
.
m 0 B,C
-40
-50 0 1 2
ratio between the two riser systems and is defined as follows:
qP2
heat D (6.135)
qP1
In Fig. 6.26 we can now see that there is only one solution (A) with an upward
mass flow in both riser systems (up to a heating ratio of heat D 7). At heating ratios
greater than 7, two stable solutions (A and B) and an unstable solution (C) for the
water circulation are possible. As already noted above, the unstable solution (C)
cannot be found using a numerical method—it was determined using the graphical
method. The heating ratio of heat D 7 thus represents the critical heating ratio
heat;crit between a stable upward flow in the two riser systems 1 and 2 and a possible
reverse flow in the weakly heated riser group 1.
The complete solution for the mass flow in the weakly heated tube group mP 1 is
shown for all possible heating ratios in Fig. 6.27—we can see that a reverse flow is
possible for all heating ratios heat > 7 (point C), at a constant heat flow density for
riser system 2 of qP2 D 320 kW/m2 .
With decreasing total heat flow density, the critical heating ratio heat;crit also
decreases (see point D in Fig. 6.27).
By using the steady-state simulation, we were able to find the two possible stable
solutions (A and B) for the water circulation in the weakly heated tube group.
However, a steady-state system analysis can only provide results for steady-state
operating conditions. As Linzer and Walter (2003) was able to illustrate, a correct
steady-state solution is no guarantee for the safe operation of natural circulation
boilers with unevenly heated water tubes under all operating conditions. In order to
2
q 2= 75 kW/m
p = 80 [bar]
.
m1 [kg/s]
dru
10
320
10 0
300
20 0
0 0
.
q [kW/m ]
2
1 D
-10 75
100
.
q 2= 320 kW/m 2 -20
200
C 300
320
heat =1 heat=2 heat=5 heat=10
.
q [kW/m ]
2
2
Fig. 6.27 Stability surface for the two-pass boiler (Linzer and Walter 2003)
predict the transient behavior of the boiler shown here, we must determine this with
the aid of a dynamic system analysis.
Results of a Numerical Dynamic System Analysis
To investigate the transient behavior of the two-pass boiler, we need more infor-
mation than is necessary in the case of a stationary analysis—information such
as initial conditions or the temporal course of the boundary conditions. For the
simulation results shown below, it was assumed that the two-pass boiler went
through a hot start (the boiler had been switched off for a few hours before the
new startup, but that system pressure was maintained). As an initial condition for
the dynamic simulation of the startup process, it was assumed that drum pressure
did not decrease while the boiler was down and that the water in the drum was
in a state of boiling. The working fluid in the tube system is at rest, and the
pressure distribution corresponds to that which is established on the basis of gravity
distribution. The temperature in the entire tube system of the evaporator is equal
to the saturated water temperature at drum pressure. The drum pressure was kept
constant throughout the entire simulation. The heating ramp for the individual tube
groups was selected according to Linzer (1970) and is shown in Fig. 6.28. A uniform
6000
4000
Heating [kW]
Riser system 2
2000
Riser system 1
0
0 200 400 600 800
Time [s]
Fig. 6.28 Heating ramp for the two-pass boiler (Walter and Linzer 2006d)
60
Riser system 2
40
Mass flow [kg/s]
Downcomer
20
0
Riser system 1 p = 80 [bar]
dru
Q = 4.8 MW
-20
heat
=9
heat = 9.5
-40
0 200 400 600 800
Time [s]
Fig. 6.29 Mass flow distribution in the two-pass boiler (Walter and Linzer 2006d)
heat flow distribution was assumed throughout the tube lengths of both tube systems.
The ramp-like increase in heating for riser system 2 (up to about 30 % of the full
load within the first 30 s after the hot start) corresponds to the ignition of the burners.
Heating is then maintained at a constant level. 150 s after the start of the simulation,
the heat supply to the water tubes is increased (in ramp-shaped manner) until full
load is reached after D 400 s.
Figure 6.29 shows the development of the mass flow in the individual tube groups
of the boiler in question. The simulation was performed for a system pressure of 80
bar, a total heating of 4.8 MW and a heating ratio of heat D 9 (solid line) and
heat D 9:5 (dashed line).
As can be seen in Fig. 6.29, the temporal development of the mass flow during
the first 400 s is almost identical for the two analyzed heating ratios. Deviations in
the development of the mass flows only arise in the individual corresponding tube
systems with the onset of steam formation in weakly heated water tube group 1. The
1.50
Riser system 1
Pressure difference [bar] 1.40 pstH
1.30
pdru,hd
pdru,hd
1.20
1.10
heat
=9
pstH
1.00 heat = 9.5
p = 80 [bar]
0.90 dru
Q = 4.8 MW Riser system 2
0.80
0 200 400 600 800
Time [s]
Fig. 6.30 Pressure loss in the tubes of a two-pass boiler (Walter and Linzer 2006d)
beginning of steam production in riser system 1 leads to the formation of a buoyancy

force which counteracts the downward fluid flow. The buoyancy force, which also
increases with increasing steam production, subsequently causes a deceleration
of the flow. If the heat supply is great enough, the flow stagnates, subsequently
resulting in a reversal of the flow direction (see Fig. 6.29 for heat D 9). If the heating
ratio is heat D 9:5, the development of the steam in the weakly heated water tube is
not sufficiently intensive and the weakly heated riser system 1—even after reaching
full load—functions as a second downcomer.
Figure 6.30 shows the temporal development of the pressure difference pstH
(caused by the geodetic height (static pressure difference)) for the two riser systems
1 and 2 and the temporal development of the total pressure difference between drum
and header pdru;hd .
We should first consider the course of the pressure differences for the heating
ratio heat D 9 (solid line) more carefully:
During the first phase of the hot start, the total pressure difference between the
drum and the header pdru;hd is less than the static pressure difference pstH in the
weakly heated group of risers—so the working fluid in tube group 1 flows from the
drum into the header (reverse flow). The start of steam production in water tube
group 1 is associated with a decrease in density—and pstH also decreases as a
result (see Eq. (6.124)). In the time interval between 480 and 520 s after the start of
the simulation, the increasing production of steam has reduced the static pressure to
such an extent that it amounts to less than pdru;hd (the curve of pstH intersects the
graph of pdru;hd ). This also causes a change in the direction of flow of the working
fluid in the weakly heated water tube system from a downward to an upward flow.
In the case of the heating ratio of heat D 9:5 (dashed line), the curve for the
static pressure difference pstH of the weakly heated riser group is always greater
than pdru;hd . This is why the direction of flow of the working fluid in this tube
group is always downwards, even after reaching full load.
20
ratio heat,crit [-]
critical heating
15
10
5
0
heat,crit = 5
8
7
80
70
6 atin
H
60
e
5 g[
50
4 W
40 ar]
re [b
3 ]
30
M
su
20 Pres
2
10
1
Fig. 6.31 Critical heating ratios at varying pressures
Figure 6.31 shows the critical heating ratios heat;crit for the boiler design shown
in Fig. 6.23, but with differing amounts of supplied total heat flow densities and
system pressures. In order to achieve a stable water circulation,7 a heating ratio of
heat;crit 5 (see dashed line in Fig. 6.31) is set as a design criterion; and we can
see in Fig. 6.31 that this criterion is not satisfied within the range of low heat flow
densities throughout the entire pressure range in question. The design of the boiler
must be modified if it has to work (during partial load operation) within the range
of low total heat flow densities.
In the design of natural circulation boilers, it is not only a stable water circulation
that is important, but compliance with other important variables is also necessary.
One important factor for natural circulation boilers is the circulation number UD .
Since this ratio is a function of the operating pressure and the boiler capacity, its
values must not be too small (see Table 6.1).
Also of great importance for boiler design is the velocity of the working fluid
in the boiler’s individual components. Within a certain temperature range, a fluid
velocity that is too high can lead to erosion corrosion (cf. Loos and Heitz (1973),
Heitmann and Kastner (1982) or Kastner et al. (1984)). According to Keller (1974),
the effects of temperature on material loss are described by a bell-shaped curve.
Under wet steam conditions, this curve has a clear maximum at around 180
ı
C, dropping sharply at a higher or lower temperature. Here the position of the
maximum depends on the steam content of the flow medium and its height depends
on the chromium content of the working material. Bohnsack (1971) was able to
confirm this behavior in his studies. However, he did limit this by adding that the
maximum depends on the catalytic properties of the metal surface and may be
within a range of 170 to 250 ı C. According to Effertz et al. (1978), the maximum is
7
A stable water circulation describes a flow direction of the working fluid from the lower header
to the drum in all water tubes.
between 150 and 200 ı C. Kastner et al. (1984) found in tests that the maximum lay
between 140 and 150 ı C.
Loos and Heitz (1973) state that the flow rate is the critical parameter for the
erosion corrosion process and that material loss through erosion corrosion only
starts when a critical velocity is exceeded (see Kelp (1969), Loos and Heitz (1973)).
This was confirmed in tests conducted by Kastner et al. (1984). They found that
in the range of low flow rates, the process of flushing away the iron II hydroxide
dissolved from the material took place more slowly than the conversion of Fe(OH)2
in the martensite deposited on the metal walls. In contrast, however, Kastner et al.
(1984) also state that at an increased velocity, the removal mechanism is dominant
due to the greater momentum exchange between the boundary layer and the core
flow.
For the sake of completeness, it should be noted that in addition to the flow
velocity and the fluid temperature, the choice of material and the water chemistry
(pH value of the water) also have a significant influence on erosion corrosion. For
further information on erosion corrosion, please refer to the relevant literature, e.g.
Keller (1974), Schröder (1979), Heitmann and Kastner (1982), or Kastner et al.
(1984).
Erosion corrosion can usually be lessened by reducing the fluid’s flow velocity.
This is why guidelines were put in place for the flow velocity of the working material
in the design of boilers—the velocity of the water-steam mixture in the risers, for
example, should not exceed approx. 12 m/s and the fluid velocity in the downcomers
should not exceed around 4 to 4.5 m/s.
Figure 6.32 shows the fluid velocity in the strongly heated riser system 2 of a
two-pass boiler plotted over the pressure and heating range in question. A line with
the constant fluid velocity of 12m/s is included in the diagram and as we can see,
the flow velocity in the riser over a large working range corresponds to the general
design criteria.
10 15 20 25
Velocity [ m/s ]
w=12m/s
5
0
8
7
80
6
H
70
ea
5 g [M
60
ti
4 W
n
50
3 ]
40 bar]
re [
2
30
20 ressu
1
P
10
0
Fig. 6.32 Velocity of the working material in the strongly heated riser system
Excessively high velocities are to be expected, however, at high heating loads

in low-pressure operation. Increased flow velocity thus occurs in the particular
temperature range in which the maxima for erosion corrosion lie.
As theoretical stability analyses performed by Stribersky and Linzer (1984),
Walter and Linzer (2003a), Walter and Linzer (2004b), and Walter and Linzer
(2006e) on a two-pass boiler operated in natural circulation have shown, all
modifications to boiler geometry (which increase the pressure in the manifold) also
increase the boiler’s stability; such modifications might be, e.g., the implementation
of a larger downcomer diameter, or the replacement of each unheated tube section
by a header and risers. An increase in the system pressure (Walter and Linzer 2006f;
Walter 2006a), the implementation of additional resistors (e.g., baffles or a throttle)
at the tube inlet (single-phase fluid entering the tube) (Walter and Linzer 2006b),
as well as a shift in the heat supply (of the weakly-heated tube) in the direction
of the working fluid outlet from the water tubes (Walter and Linzer 2004b) have a
stabilizing effect on the circulation system. In contrast, however, asymmetries in the
heating (Walter and Linzer 2004b, 2006d; Walter 2006a), different flow resistances
(Walter and Linzer 2006b), and non-identical tube geometries (Walter and Linzer
2002a), etc. can reduce the stability of the water circulation in natural circulation
systems.
To avoid the reversal of flow in a natural circulation system with differently
heated water tubes fed by a common downcomer, we must in any case make sure
that these tubes are never connected to the same downcomer system (Walter 2006a).
Boiling Instability
Boiling crisis instability is caused by a change in the heat transfer mechanism and
is characterized by a very sharp rise in the wall temperature. Tong et al. (1966),
Tong (1968), and Kutateladze and Leont’ev (1966) assume that the hydrodynamic
and heat transfer relationship near the wall of a subcooled liquid or of a fluid with
low steam or gas content is the boundary layer separation during the boiling crisis.
According to Tong and Tang (1997), however, definitive experimental evidence on
this is still lacking today.
Fundamental Relaxation Instability
Flow Pattern Transition
This form of instability mainly occurs when the flow conditions are close to the point
of transition of the flow pattern from a bubble flow to a slug flow or annular flow.
The triggers for this may be small perturbations in the volume flow, which, however,
can lead to a temporary reduction of the liquid flow and an increase in the flow’s gas
content—which is associated with a change in the flow pattern. An annular flow is
characterized in that it has a significantly lower pressure drop than that of a bubble
flow. This leads to a brief acceleration of the individual phases. An acceleration of

the flow is generally associated with a decrease in steam formation; the flow mode
of the annular flow can therefore no longer be maintained and it reverts to a bubble
flow. This cycle can repeat itself.
Such cyclic flow pattern instabilities have been studied by, e.g., Jeglic and Grace
(1965). More detailed information on this type of instability can be found, for
example, in Bouré et al. (1973), Reinecke (1996), and Tong and Tang (1997).
Compound Relaxation Instability
Non-periodic fluid-dynamic behavior is referred to as compound relaxation instabil-

ity. These individual fluid-dynamic phenomena are independent of one another and
strongly irregular—so no statements concerning the amplitude and frequency of the
perturbation can be made for compound relaxation instabilities.
Geysering (fountain formation) occurs in both natural circulation (see, e.g.,
Aritomi et al. (1992a), Aritomi et al. (1992b)), or Baars (2003), and in assisted-
circulation systems (e.g. Aritomi et al. (1992b) or Aritomi et al. (1992c)). It also
takes place in vertically arranged evaporator tubes (closed at the bottom), which
open into a container with a large diameter (e.g., Griffith (1962)). If the lower end
of a vertical, closed-bottom evaporator tube is heated, boiling occurs on the heating
surface for a given heat flow. The incipient steam production causes a decrease
in the static pressure of the fluid column, resulting in a sudden evaporation of
fluid. A part of the fluid is ejected from the evaporator tube. The vertical tube
is subsequently refilled with fluid and the cycle can start again. In his studies
of Geysering instability, Griffith (1962) ascertained period lengths in the range
10–10000 s. This phenomenon can also be observed in nature in the form of geysers.
Bumping has been observed during the boiling of alkali metals at low pressures,
but this behavior disappears with greater heat flows.
Chugging is a cyclic phenomenon characterized by periodic leakage of coolant
from evaporator tubes. The term chugging was first used by Fleck (1960). An
overview of this type of instability can be found in Hawtin (1970).
For further literature on composite relaxation instabilities, please refer to
Grolmes and Fauske (1970), Ford et al. (1971b), Ford et al. (1971a), Bouré et al.
(1973), Reinecke (1996), or Baars (2003).
6.4.2 Dynamic Flow Instabilities
Table 6.4 gives an overview of the classification of dynamic flow instabilities8

according to Bouré et al. (1973).
8
Compound dynamic boiling water reactor instability (BWR instability) is not included in this
overview, since it does not apply to plants fired with fossil fuels.
Fundamental Dynamic Instability
Acoustic Instability
In systems that use a more intensively subcooled medium under operating condi-
tions, acoustic or pressure wave oscillations evince a relatively high frequency (an
order of magnitude from 10 to 100 Hz) in the primary perturbation that arises (Bouré
et al. 1973). Bishop et al. (1964) measured audible frequencies of 1000 to 10000 Hz
in tests performed within the supercritical pressure and temperature range. Due to
the high frequency, the amplitudes of the oscillations are generally relatively low. If
interference and resonance cause the perturbation to decrease and the amplitude to
increase, however, this may have a significant impact on the system (Bergles et al.
1967).
A summary analysis of the acoustic instability is given by Davis and Potter
(1967).
Density Wave Oscillation
The density wave oscillation (DWO) is the most common type of flow instability
in two-phase systems. An operating condition like this can occur in both natural
and forced circulation systems. This is why numerous studies have been carried
out by Lee and Ishii (1990), Su et al. (2001), Nayak et al. (2000), Guanghui et al.
(2002), Baars (2003), Yun et al. (2005), Walter et al. (2005a), or Walter and Linzer
(2006c) (natural circulation systems) and by Takitani and Takemura (1978), Takitani
and Sakano (1979), Ünal (1982), Wang et al. (1994), or Karsli et al. (2002) (forced
circulation systems), firstly to understand the physical mechanisms of DWO and
secondly, to analyze the effects different parameters (e.g., system pressure, tube
length, the incorporation of throttle mechanisms in the tube inlet or outlet) have
on it.
The instability is the result of multiple feedback effects between mass flow, steam
production, and the pressure drop in a heated channel. A fluctuation of the mass flow
at the channel inlet causes a perturbation of enthalpy, which in turn propagates in
the single-phase flow zone. The location of the start of evaporation responds to the
perturbation with an oscillation, which is dependent on the amplitude and frequency
of the enthalpy fluctuation. If the fluctuation of the enthalpy reaches the two-phase
zone, the perturbation will appear as quality and void-fraction perturbations. These
fluctuations move with the flow in the channel, affecting pressure drop and heat
transfer behavior. The combination of the perturbations of the quality and void-
fraction and the change in length of the two-phase zone in the heated tube cause
pressure drop fluctuations in the zone of the coexisting phases. If the total pressure
drop in the channel is predetermined by the external characteristics of the channel,
the fluctuation in the two-phase pressure drop causes a feedback pressure loss in
the zone of single-phase flow with the opposite sign. This in turn can lead to
fluctuations in the inlet mass flow. For certain combinations of system geometry
and operating and boundary conditions, the perturbation can cause a 180o phase
shift of the pressure fluctuation at the outlet, which in turn can lead to a self-
excitation of the mass flow fluctuations at the inlet (Tong and Tang 1997). It is
therefore a unstable, transient operating condition given. The finite speed at which
the perturbations of the volumetric steam fraction and the enthalpy move through
the channel is the cause of the phase shift of the two-phase pressure drop and the
cause of the fluctuation of the mass flow at the single-phase channel inlet. And
according to Yadigaroglu and Bergles (1972), the effects of inertia also contribute to
the phase shift. According to Ding et al. (1995), the pressure and mass flow density
oscillation of the DWO located at the channel inlet are in phase. Further literature
on the mechanism of DWO can be found, e.g., in Yadigaroglu and Bergles (1972),
Yadigaroglu (1981), and Tong and Tang (1997).
Fukuda and Kobori (1979b) were able to show experimentally and analytically
that two different types of DWO (types I and II) exist. By using the dimensionless
phase-change number
QP %f %g
Npch D (6.136)
Awinl %f r %g
and the subcooling number
hf hinl %f %g
Nsub D (6.137)
r %g
we can specify a stability diagram for a heated flow channel into which a subcooled
liquid flows for both types of DWO (as shown schematically in Fig. 6.33). For
the variables designated by the indices f and g in Eqs. (6.136) and (6.137), the
corresponding values on the boiling and dew line should be used.
According to Fukuda and Kobori (1979b), Type I instability dominates if a low
mass flow steam content is given at the heat exchanger outlet, while the DWO that
Fig. 6.33 Schematic stability

Subcooling number, N sub
I)
diagram for density wave

0
yp
D=
(T
oscillations (Furuya et al.

x
le
2002)
ab
st
Un
Unstable
(Typ II)
Stable
Phase-change number, Npch

corresponds to Type II occurs in the case of a relatively high mass flow steam content
and a smaller subcooling number. Baars (2003) found the mechanisms of the two
types of DWO to be similar. Type II DWO is known in the relevant literature as the
typical density wave oscillation (Furuya et al. 2002).
As discussed above, many theoretical and experimental studies have been
performed to analyze the effects of different system parameters on the DWO. The
effects of the most important parameters are briefly explained below:
• System pressure:
Increasing operating pressure at a constant heat supply has a stabilizing effect on
the DWO (Wang et al. 1994; Walter et al. 2005a; Mathisen 1967; Walter 2006a,
2007b). The increasing pressure causes a reduction in the production of steam,
which in turn results in a reduction of the two-phase pressure drop. This effect is
equivalent to a reduction of the heat supply or an increase in the mass flow.
• Throttling of the fluid at the tube inlet or outlet:
Throttling the working fluid at the tube inlet increases the single-phase pressure
drop, which attenuates the rising mass flow, thus increasing the stability of the
system. An increase in the two-phase pressure loss through the implementation of
a baffle at the end of the heated flow channel decreases system stability, since this
is not in phase with the change of the mass flow at the channel inlet (Anderson
et al. 1962; Wallis and Heasley 1961; Walter and Linzer 2004a, 2006c).
• Flow rate and heating:
Increasing the flow rate or reducing the heating has a stabilizing effect on the
circulating system (with given geometry), since both of these measures reduce
the steam content at the outlet of the flow channel.
• Subcooling at the inlet:
Subcooling of the fluid at the inlet has a stabilizing effect in the case of a high
level of subcooling, and a destabilizing effect if subcooling is at a lower level.
If the fluid at the inlet of the evaporator tube is being increasingly subcooled,
a decrease in the void fraction will take place, consequently leading to an
expansion of the single-phase zone in the tube (Yadigaroglu and Bergles 1972;
Wang et al. 1994).
Further studies have been carried out to ascertain the effects on DWO of gravity
(Mathisen 1967), tube length (Mathisen 1967; Crowley et al. 1967) and of the
bypass ratio of parallel tubes (Kakaç et al. 1974; Veziroglu and Lee 1971; Carver
1969). Studies on the higher orders of DWO associated with a sudden change of
period length and flow pattern (Yadigaroglu and Bergles 1969, 1972) have also been
performed. Summaries can be found in Bouré et al. (1973), Ishii (1982), Yadigaroglu
(1981), or Tong and Tang (1997).
Compound Dynamic Instability
Thermally Induced Instability
Thermally induced instability was first described by Stenning and Veziroglu (1965).
This form of instability is created as a thermal response of the heated wall after
dryout. In this zone, the heat transfer changes between film boiling and transition
boiling at a given point and this causes a high amplitude in the wall temperature
oscillation (with a constant heating level). The oscillation in this case has a cycle
duration in the order of magnitude between 2 and 80 s (Bouré et al. 1973). In
contrast, the amplitudes and periods of pressure and mass flow oscillation are very
slight. Thermally induced instability usually occurs in association with a DWO.
Studies on this form of perturbation have been carried out by Ding et al. (1995),
Mayinger and Kastner (1968), Mentes et al. (1989), Kakaç et al. (1990), Padki et al.
(1991a), Padki et al. (1991b), and Wedekind (1971).
Parallel Tube Instability
A heat exchanger or tube bundle consists of numerous, equally long, heated tubes
switched in parallel. These tubes are connected to one another by headers (see
Fig. 6.34). Under stable operation conditions, the same mass flow occurs in all
tubes because the pressure difference is the same between the two headers. We only
refer to a parallel tube instability when a perturbation in one of the tubes causes an
interaction between the individual parallel flow channels of a tube group like this.
This form of instability can occur in both natural and forced circulation systems and
in single phase flow as well as two-phase flow systems.
Zvirin et al. (1981) carried out theoretical and experimental studies on a natural
circulation system consisting of two parallel tubes. They documented flow insta-
bilities under various transient conditions, accompanied by oscillations and reverse
flows. In a two-tube system, Gouse and Andrysiak (1963) observed flow oscillations
Inlet header Q Outlet header

p = const. p 2= const.
1
Fig. 6.34 Tube register

which evinced a phase shift of 1800 . Freon 113 was used as a working medium in
this case. Chato (1963) presented steady-state experimental and analytical results
for a natural circulation system comprised of three vertical, parallel flow channels,
which were heated in different ways. The existence of a critical heating for the tube
register in question was proven during the study. Exceeding this critical heating
leads to metastable and unstable flow conditions. Takeda et al. (1987) included
yet another flow channel in their experimental and analytical studies of Chato’s
arrangement. They found that in natural circulation systems with a larger number of
parallel tubes and with different temperatures, the mass flow and the flow direction
are not dependent on the supplied heat flow alone, but also on the history of
the channel temperature. Gerliga and Dulevski (1970) developed a characteristic
equation for the calculation of parallel tube stability. Fukuda and Hasegawa (1979a)
studied different modes of oscillation with the aid of a matrix technique.
Further studies on parallel tube instability have been carried out by Veziroglu and
Lee (1969), Aritomi et al. (1977), Aritomi et al. (1979), Chen and Kasza (1981),
Podowski et al. (1983), Aritomi et al. (1983), Aritomi et al. (1986a), Aritomi et al.
(1986b), Hellwig (1988), Ozawa et al. (1989), Clausse et al. (1989), Duffey et al.
(1993), Rassoul et al. (2005), and Minzer et al. (2006). A detailed description of the
phenomenon of parallel tube instability is given by Reinecke (1996).
Compound Dynamic Instability as a Secondary Phenomenon
Pressure Drop Instability
Pressure loss or pressure drop instability is included in the category of compound

dynamic instabilities. These oscillations occur as a secondary phenomenon in
combination with a static instability. Pressure drop instabilities can only occur in
systems that have a compressible storage volume located ahead of the heated flow
channel (see Fig. 6.35a)—the operating point of systems like this is located in the
section of the evaporator characteristic curve which evinces a negative slope. As
already described in detail in Sect. 6.4.1, an operating point like this tends towards
static or aperiodic instability.
Figure 6.35a shows a simple system that can be used to explain the mechanism
of pressure drop instability. To this end, we first write the steady-state pressure drop
relationships between the pressure reservoirs and the storage volume:
p1 p2 D amP 1 (6.138)
and
p2 p3 D f .mP 2 / (6.139)
a) Pressure reservoir b)
Pressure difference
p m2
3 m1
B
C
A P
Heated tube
Storage
volume E
D
p
1 p
2
m1 m2
Pressure Pump Mass flow

reservoir
Fig. 6.35 Two-phase system (a) Flow system; (b) Pressure difference-mass flow-characteristic
curve
Here p1 and p3 represent the pressures in the two pressure reservoirs and p2
expresses the pressure in the storage volume. mP 1 and mP 2 denote the inlet and
outlet mass flow for the storage volume. In the steady-state case, the relationship
mP D mP 1 D mP 2 must apply for the two mass flows at every operating point. The
constant a in Eq. (6.138) represents the frictional pressure loss of the flow between
pressure reservoir 1 and the storage volume. f .mP 2 / denotes a function which relates
the system pressure loss of the heated flow channel to the inlet mass flow mP 2 .
Figure 6.35b illustrates the associated characteristic curves for constant pressures
p1 and p3 . The graph designated by mP 1 represents Eq. (6.138) (pump curve), while
the curve marked with mP 2 represents Eq. (6.139) (steady-state system pressure loss
of the heated flow channel). The operating point P of the system under consideration
results from the intersection of the two characteristic curves, which is within the
range of the negative slope of the heated evaporator tube’s characteristic curve. A
small perturbation of the mass flow mP 1 causes an intensive reduction of the mass
flow mP 2 through the heated flow channel along the line PA. If the mass flow mP 1 is
not changed by the pump, an imbalance is created between the two mass flows and
mass is stored in the storage tank. This results in a dynamic instability, the air in the
storage tank is compressed and the pressure p2 increases. This causes the operating
point to move along the system characteristic curve from point A to point B. A stable
intersection of the two curves is not given at point B—so the process is not stopped.
Due to the continuing imbalance between the inlet and outlet mass flows of the
storage tank (mP 1 > mP 2 ), the operating point jumps to point C along the line BC. At
this C point, more fluid mass is now removed from the storage tank than is supplied
to it (mP 1 < mP 2 ). This results in decompression of the air in the storage tank, the
pressure p2 decreases and the operating point jumps along the tube’s characteristic
curve from point C to D. At point D, the mass flow mP 2 is still greater than mP 1 , the
operating point jumps along the line DE to point E and the process is now repeated
along the line ABCDEA.
This model represents the general phenomenon of pressure drop instability.
Attenuating effects are exerted through the inertia of the flow, friction and other
losses. In a real cycle, however, the mass flow does not change excursively—the
vertices of the idealized cycle are instead rounded off (represented by the dotted
line in Fig. 6.35b).
If the compressible volume is arranged ahead of the heated channel, the
oscillation can be attenuated by implementing a throttle at the channel inlet. If
the compressible volume is located within the heated flow channel, however, the
installation of a throttle will have no effect on instability.
The frequency of the oscillation is dependent upon the time constant of the
compressible fluid and independent of the time a fluid particle takes to pass through
the flow channel (compare the DWO in Sect. 6.4.2). The period time of pressure
drop instability is generally longer than that of the DWO. According to Ding
et al. (1995), the pressure and mass flow density oscillations of the pressure drop
instability at the entry into the heated flow channel are not in phase.
Studies on pressure drop instability have been carried out by Guo et al. (2002),
Stenning et al. (1967), Ozawa et al. (1979), Krasykova and Glusker (1965), Cao
et al. (2000), Ozawa et al. (1984), Padki et al. (1991a), Padki et al. (1991b), Padki
et al. (1992), Narayanan et al. (1997), Kakaç and Liu (1991), Lin et al. (1991a), Liu
et al. (1995), Cao et al. (2001), Guo et al. (2001), Dogan et al. (1983), Daleas and
Bergles (1965), and Srinivas and Pushpavanam (2000).
Chapter 7
Power Plant Simulation—Transient
and Steady-State
R. Leithner, A. Witkowski, and H. Zindler
7.1 Development of the Power Plant Simulation

and an Overview
The first calculation programs for power plant cycles were developed in the early
1960s. In 1973, a method for cycle calculation was presented by Dittmar (1973). Its
key characteristic is the manner in which a cycle is constructed numerically to make
it accessible to the computer—the cycle is resolved into its individual components,
which are numbered with codes and the connecting lines are also systematized with
codes. In this way, the whole cycle can be represented as a sequence of numbers and
interpreted by the computer. This approach has mainly been retained in most cycle
calculation programs to date (see also Chap. 1 and Sect. 7.2.2).
More recent work by university departments in this field was introduced by
Stamatelopoulos (1995) and Witkowski (2006) in their steady-state simulation
projects. Witkowski set up an implicit non-linear system of equations and this opens
up the possibility of defining certain variables, while the program calculates all the
others. Parallel to Stamatelopoulos, Rohse (1995) developed a simulation program
for transient procedures, based on the finite volume method (FVM). The work of
Rohse was greatly expanded by Döring (1995), Löhr (1999), Ponweiser (1997),
and Walter (2001). In addition to Rohse and his successors, there are more variants
of transient simulation, such as those presented by Gebhardt (1986) and Dymek
(1991). They dispense with the FVM, setting up model equations based on state
space representation.
R. Leithner () • A. Witkowski • H. Zindler


602 7 Power Plant Simulation—Transient and Steady-State
The mathematical models are based on the balance equations (conservation

laws) of mass, substances (species), energy, and momentum; they can have varying
degrees of complexity, depending on the application case in question:
• In the steady-state case, the time derivations (storage terms) disappear from the
balance equations. Without local discretization, the modeling of components
such as heat exchangers and turbomachines (pumps, fans, and turbines) results in
an algebraic system of equations with the components’ entry and exit parameters
(comprised of pressure, temperature or enthalpy, mass flow, and the chemical
composition where required) expressed as state variables. The result is a steady-
state, zero-dimensional model of the plant.
• If the components between the inlet and outlet are discretized along the flow as
per the local coordinate, we refer to this as a steady-state 1D model. The balance
equations are set up for each discrete section. With models like this, the curves
within the components (e.g., temperature, heat flow density, etc.) can also be
represented in addition to the inlet and outlet conditions. If a more accurate local
solution or a more detailed calculation is required for certain components, we
can of course integrate 1D, 2D, or 3D models into a system of otherwise zero-
dimensional components.
• If the transient behavior of plant processes are of interest, the time derivations,
i.e., the storage terms of the mass, substance (species), momentum, and energy
balance equations must be taken into consideration. When components are
modeled without local discretization, we refer to this as a transient, zero-
dimensional model.
• Transient behavior and local discretization along a local coordinate can be
combined. This is known as, e.g., a transient 1D model. Transient, zero-
dimensional, and multi-dimensional models can of course be combined.
• If the energy and/or mass storage of individual components (e.g., turbines and
pumps, etc.) are negligible compared with the energies and/or mass storages of
other components (e.g., boiler heating surfaces), these can be replaced usefully
by (quasi) steady-state models. This simplifies and speeds up the solution of the
system of equations significantly.
For the treatment of a large number of practically relevant problems, knowledge
of the steady-state inlet and outlet data of the components of a cyclic process—and
consequently an application of the steady-state 0D model—is sufficient.
The programs based on transient models enable the simulation of the temporal
behavior of the entire power plant (including its control). They can be used in the
calculation of startup and shutdown procedures, incidents, etc.
The programming effort and computational requirements become much greater,
however, the more the depth of detail increases.
In Table 7.1, some commercial programs and several programs originating from
research are listed. Giglmayr et al. (2001) contain a comprehensive comparison.
The programs differ in their ranges of function and areas of application. However,
since the development of the programs is very dynamic, no details about ranges of
function are given here at this point. Some programs already have full component
libraries that can be used to simulate power plants, whereas in others, missing
7.1 Development of the Power Plant Simulation and an Overview 603
Table 7.1 The data of the table is taken from the work of Giglmayr et al. (2001) and Witkowski
(2006)
Program Developer
APROS Technical Research Center of Finland (VTT),
Imatran Voima Co (IVO)
Aspen Aspen Technology, Inc.
Dampfkessel-Simulator Christian Daublebsky, www.voneichhain.de
DBS Vienna University of Technology,
Inst. for Energy Systems and Thermodynamic
DNA/PREFUR TU of Denmark,
Department of Energy Engineering
Dora ALSTOM
Dymola (Modellica) Dynasim
Ebsilon Softbid GmbH
E600 ALSTOM
ENBIPRO TU Braunschweig,
Inst. of Energy and Process Systems Engineering
Gate Cycle GE Enter Software LLC
GT PRO-GT MASTER Thermoflows, Inc.
IPSEpro SimTech Simulation
KPRO CADIS Information systems
KRAWAL Siemens
MASSBAL Open Models Inc.
MATLAB The MathWorks, Inc.
MISTRAL TU Darmstadt,
Department of Energy Systems and Technology
PEPSE SCIENTECH, Inc.
Proates POWERGEN, Power Technology
Prosim EnDat Finland
STEAM PRO-STEAM Master Thermoflow, Inc.
Thermoflex Thermoflow, Inc.
Vali BTB-Jansky GmbH
WÄSCHERE Techn. Software Development Prof. Rabek
components have to be modeled by the user. The orientation of the programs also
differs. Common applications are (see Fig. 1.2):
• Steady-state simulation for (optimal) design of the components (e.g., the heating
surface size, etc.)
• Steady-state simulation (part load/full load) with given components (e.g., with
given heating surface size, etc.)
• Transient simulation (with given components, including regulation and control)
• Validation and monitoring (with given components).
While the first three options are essentially used by the manufacturers, the fourth
option is used by plant operators or by the manufacturers for experience feedback.
The programs listed are the result of years of development by companies or

universities and are usually not freely accessible to the public.
7.2 Steady-State Power Plant Simulation
In general, the steady-state power plant simulation serves to define the input and
output parameters of power plant components such as boilers, turbines, condensers,
and pumps, based on some predefined data and/or to verify the interaction of
fixed components. Until a few decades ago, separate ordering of these components
was common and without simulation this could lead to surprises. Part loads and
overloads are also calculated. See also Figs. 1.1 and 1.2.
7.2.1 Components of a Steady-State Power Plant Simulation

(Stamatelopoulos 1995; Witkowski 2006)
The individual components of a cycle are described by means of the conservation

laws (mass, substances (species), energy, and momentum). Transport equations for
heat and substances are also required as well as materials databases (water-steam
table, air, flue gas, etc.).
During the design of technical energy installations, it is important to determine
not only the operating behavior that will occur at the design point, but also that
which will occur with part loads.
• A plant’s operating point at which the unit output is equal to the design capacity
is referred to as a “full load.” This case is denoted by the index “0”.
• The term “part load” is used when the unit output is below the design capacity;
and “overload” is used when the unit output exceeds the design capacity. The
part load is generally limited downwards by the smallest stable firing rate. The
maximum overload is generally specified by legal constraints like safety valve
capacity, maximum allowable pressures, temperatures, etc.
The following paragraphs address the mathematical description of the zero-
dimensional components.
Global Energy/Heat Supply or Removal
This component has an inlet and an outlet and is used especially for the modeling
of heat losses.
7.2 Steady-State Power Plant Simulation 605
The following applies for the mass and energy balance:
mP out mP inl D 0 (7.1)

mP out hout mP inl hinl QP D 0 (7.2)
The pressure is constant, or a pressure loss or resistance coefficient is given.
Combustion Chamber
The combustion of the supplied fuel takes place in the combustion chamber.
In addition to the fuel flow, this component has another inlet mass flow and an
outlet mass flow. The other inlet flow is generally an air flow, while the outlet flow
consists of flue gas. The fuel mass flow is mostly a predetermined constant for the
system of equations and it does not belong to the solution vector.
The following applies for the mass balance:
mP out mP inl mP Fuel D 0 (7.3)
and accordingly for the energy balance:
mP out hout .mP inl hinl C mP Fuel Hu/ D 0 (7.4)
The Combustion calculation (see Chap. 4) can be done, e.g., by the equations
given in the reference book published on behalf of the German trade association
FDBR (Brandt 1999a). In this case the type of fuel, the fuel mass flow, and
the excess air coefficient are given. The combustion calculation gives us the
composition of the flue gas after the combustion chamber. In addition to the mass
balance, the balance of the individual substances is also set up.
Yi;inl mP inl C Yi;Fuel mP Fuel ˙ Si D Yi;out mP out (7.5)
The sum of the source–sink terms Si must be zero and the enthalpies in the energy
balance must be calculated for the corresponding mixtures.
The pressure in the combustion chamber is mostly atmospheric and constant.
This does not apply to gas turbine combustion chambers and motors. In the latter
case, the pressure is not constant.
Mixing Point of Two Flows
This component has two inlet flows and an outlet flow. The following applies for the
mass and energy balance:
mP inl;1 C mP inl;2 mP out D 0 (7.6)

mP inl;1 hinl;1 C mP inl;2 hinl;2 mP out hout D 0 (7.7)
When mixing two flows of different composition, the materials balances of

the individual substances (species) i must be satisfied and the mixture enthalpies
calculated accordingly:
Yi;inl;1 mP inl;1 C Yi;inl;2 mP inl;2 Yi;out mP out D 0 (7.8)
The pressure of all the flows involved is assumed to be equal.
Feedwater Tank/Deaerator
A feedwater tank stores feedwater in order to control the feedwater flow in the short
term (independent of the buildup of condensate) and in case an incident occurs. The
storage capacity is usually designed to handle a few minutes of full-load operation
time of the boiler. The feedwater tank has a maximum of two inlets and two outlets
and is modeled as a mixing preheater.
mP out;1 C mP out;2 mP inl;1 mP inl;2 D 0 (7.9)
mP out;1 hout;1 C mP out;2 hout;2 mP inl;1 hinl;1 mP inl;2 hinl;2 D 0 (7.10)
In addition, the following is widely assumed:
hout;1 D hout;2 D hf ;Sat (7.11)
and the same pressure is assumed for all the inlet and outlet flows.
Distribution of a Flow (Removal of Certain Substances)
This component has two outlet flows and one inlet flow. The temperatures of all
the flows involved are equally high or low. The following applies for the mass and
energy balance:
mP inl mP out;1 mP out;2 D 0 (7.12)

mP inl hinl mP out;1 hout;1 mP out;2 hout;2 D 0 (7.13)
Without the separation of individual substances, the enthalpies of the three flows
involved are also equal.
hinl hout;1 D 0 (7.14)

hinl hout;2 D 0 (7.15)
A certain species i of a gas mixture can also be removed. The materials balance
of the individual species must then be satisfied:
Yi;inl mP inl Yi;out;1 mP out;1 Yi;out;2 mP out;2 D 0 (7.16)
In this case, the enthalpies of the flows involved are different, because in the case
of gas mixtures, the enthalpy is the sum of the enthalpies of the mixture components:
X
0 D h C .Yi hi / (7.17)
If the composition of the gas mixture is changed, this generally results in a change
in the enthalpy of the mixture.
The pressure is constant, or a pressure loss or resistance coefficient is given.
Water Separator (Cyclone)
In once-through boilers, the cyclone is located at the evaporator outlet. It is used for
water-steam separation during startup and in partial-load operation with circulation
(usually at up to 25 % or 40 % load). The cyclone has one inlet flow and two outlet
flows.
mP out;1 C mP out;2 mP inl D 0 (7.18)
mP out;1 hout;1 C mP out;2 hout;2 mP inl hinl D 0 (7.19)
In addition, the following equations apply:
0 D hout;1 hf ;Sat (7.20)

0 D hout;2 hg;Sat (7.21)
If the simplification of a complete separation of boiling water and saturated

steam (as assumed in the above equations) is not permitted, then in the case of
outlet flows and outlet enthalpies the carry-over of water droplets in the saturated
steam and the carry-over of steam bubbles in the boiling water must be addressed by
means of appropriate expansions of the mass and energy balance and of the enthalpy
calculation of the outlet flows. We also require equations for the fraction of boiling
water in the steam outlet flow and for the fraction of saturated steam in the water
outlet flow.
It is assumed that all the input and output flows have the same pressure, or a
pressure loss or resistance coefficient is given.
The Drum
The drum separates the incoming feedwater from the economizer (this water may
be subcooled water, boiling water, or a water-steam mixture)—and the incoming
water-steam mixture from the risers of an evaporator—into water and steam. The
liquid water is distributed to the downcomers, while the saturated steam is fed to the
first superheater. The drum has two inlets and two outlets (see also Sect. 6.3.3).
Under steady-state conditions, the following applies for the mass balance:
mP out;1 C mP out;2 mP inl;1 mP inl;2 D 0 (7.22)
mP out;1 hout;1 C mP out;2 hout;2 mP inl;1 hinl;1 mP inl;2 hinl;2 D 0 (7.23)
In addition, the following equations apply:
0 D hout;1 hf ;Sat (7.24)

0 D hout;2 hg;Sat (7.25)
For an incomplete separation of boiling water and saturated steam, the same
applies as in the case of the cyclone.
It is assumed that all the input and output flows have the same pressure, or a
pressure loss or resistance coefficient is given.
Steam Turbine
In a turbine, steam expands, generating mechanical work (Stodola 1922).

A steam turbine is divided into so many turbine segments that each segment has
the same outlet and inlet flow, i.e., the extracted flows of steam are removed between
two turbine segments.
The following applies for the mass and energy balance of a turbine segment:

mP inl hinl mP out hout P D 0 (7.27)
The power generated can be calculated with the aid of the isentropic efficiency
isen .
hinl hout
0 D isen C (7.28)
hinl hout;isen
0 D sinl C sout;isen (7.29)
The change in pressure in the turbine segment is specified at rated load and
calculated as per Stodola at part load. The inlet pressure pinl is determined in relation
to the design mass flow and the design pressure. For details, see Kestin (1982) and
Traupel (1988).
s .nC1/=n
pout
1
pinl pinl
0 D mP C mP 0 s (7.30)
pinl;0 pout;0 .nC1/=n
1
pinl;0

pout
ln
p
nD inl (7.31)
pout Tout
ln ln
pinl Tinl
If steam extraction follows after a turbine segment, the “Distribution of a flow”

component is used.
Gas Turbine
Based on their operational and economic advantages and their environment-friendly

performance, gas turbine plants are becoming increasingly important in today’s
power plant construction (see also Linnecken (1957)). Combined-cycle gas and
steam turbine plants re-use the waste heat from the gas turbine in a water-steam
cycle. This delivers very high power plant efficiency levels, far above those that
can be achieved with conventional steam power plants (up to 58 %, but plants
with efficiency levels greater than 60 % are already being developed; for example,
Irsching 4 Combined-Cycle Power Plant located in Irsching, Bavaria, Germany; see,
e.g., Neville (2011) or Balling et al. (2012)). The only disadvantage with gas turbine
plants is the cost of the gas.
A simple, open gas turbine plant consists of three elements:

• a (multi-stage) compressor,
• a combustion chamber,
• a (multi-stage) turbine.
In this section only the “turbine” subcomponent is described—its modeling
differs only minimally from that of the steam turbine described above. The only
difference between the equations for the combustion chamber of a gas turbine and
the equations of the already-described atmospheric combustion chamber lies in the
increased pressure. The compressor will be discussed later.
In contrast to steam turbines, modern gas turbines with high inlet temperatures
require cooling of the first blade rows. If no cooling is required, the same equations
are used as those for the steam turbine; the physical characteristics of the flue gas
are used instead of those of the steam.
In modeling with air cooling, the gas turbine must be divided into so many
segments that the cooling air (exiting from one particular segment and mixing with
the combustion gases) can be integrated into the mass balance equations at the end
of that segment. The mass balance is established for each of the segments as follows:
mP out mP inl mP cool D 0 (7.32)
The cooling air requirement of the gas turbine is dependent on the inlet
temperature. Wang and Leithner (1995) developed an empirical formula (based on
data from the ABB Company) which calculates the cooling air mass flow (as a
fraction of the total air sucked in) in the design point with a satisfactory degree of
accuracy (Wang and Leithner 1995).
0 D mP cool C mP Air .3:1817 104 #inl 0:2454/ (7.33)
Palmer and Erbes (1994) suggest the following equation for the cooling air mass
flow at part load:
r ˇ
p T0 ˇˇ
0 D mP cool C mP cool;0 ˇ (7.34)
p0 Tˇ
cooling air
The energy balance and the expansion equations are set up as in the case of the
steam turbine. In similar fashion to the steam turbine, a relationship for calculating
the isentropic efficiency at part load is proposed.

Pth;GT
isen D isen;0 0:1929 C 0:8071 (7.35)
Pth;GT;0
Stamatelopoulos (1995) developed this linear approach using the example of

General Electric’s MS 9/1 (FA) gas turbine, for which manufacturer’s data were
available—but the approach must be adapted for other gas turbines.
The calculation of the pressures at part load is based on Stodola’s cone law (law
of the ellipse)—as in the case of the steam turbine.
Compressor (of a Gas Turbine) and Fans (Forced-Draft and Induced-Draft

Fans for the Atmospheric Firing of a Boiler)
The compressor is a component of the gas turbine plant—it compresses the combus-
tion air supplied to the combustion chamber of the gas turbine (see “Gas turbine”).
The forced draft fan (FD fan) charges “fresh” air into a boiler’s combustion chamber
via air preheaters. Only gas or oil-fired furnaces can do without an ID fan (apart
from a few exceptions) because with these fuels, the combustion chamber can be
so effectively sealed that no flue gas can escape into the boiler house, even at the
low excess pressures at which these furnaces operate. The ID fan creates a certain
amount of negative pressure in the combustion chamber by sucking the flue gas out
of the chamber and forcing it through the stack into the atmosphere. In old plants,
the stack draft alone is sufficient for this purpose. Without an induced draft, excess
pressure would prevail in the combustion chamber—and in the case of solid fuel-
fired furnaces this is generally avoided to prevent problems with leaking flue gas
at sliding connections between air- and pulverized-fuel-ducts and the burners at the
hopper slot for the ash removal. Both fans are modeled as compressors.
The compressor (Kosmowski and Schramm 1987) has one inlet flow and one
outlet flow.
The following applies for the mass and energy balance:
mP inl mP out D 0 (7.36)

mP inl hinl mP out hout C P D 0 (7.37)
Isentropic efficiency is again used here.
hout;isen hinl
0 D isen C (7.38)
hout hinl
0 D sinl C sout;isen (7.39)
The pressure increase must be specified.

If the gas turbine is cooled with air, the cooling air is removed not later than the
outlet of the compressor (and ahead of the combustion chamber).
The following equation can be used to calculate the required performance:
P D mP cp .T/ Tinl ˝compr (7.40)

In this equation, cp is the spec. heat capacity for the average temperature of the
medium T D .Tout C Tinl /=2 and ˝compr is the dimensionless ratio:
K
˝compr D ˘ pol;compr 1 (7.41)
˘ is the pressure ratio, and pol;compr is the polytropic compressor efficiency,

which is calculated at the design point from the isentropic efficiency as follows:
ln ˘
pol;compr D K (7.42)
˘ 1 K
ln C1
isen;compr
Since the physical characteristics are dependent on temperature and the outlet
temperature is still unknown at the beginning of the calculation, an iteration is
required to determine the performance of the compressor. The outlet temperature
results from the following:
Tout D .1 C ˝compr / Tinl (7.43)
Pumps
Pumps are used in several locations for transporting media in power plants.
Condensate pumps force the condensate (which accumulates in the condenser)
through the low-pressure economizer into the feedwater tank. The feedwater pump
then pumps the water from the feedwater tank through the boiler to the turbine.
A pump has one inlet flow and one outlet flow. In principle, the same equations
apply as in the case of compressors.
Throttle Point
An isenthalpic pressure reduction takes place in a throttle point and this generally
causes a change in temperature—the Joule–Thomson effect, which is used to
describe flow losses. This component has one inlet flow and one outlet flow.
And accordingly for the energy balance:
mP out hout mP inl hinl D 0 (7.45)

The pressure drop is either given or calculated by means of simple equations,

e.g., by a friction factor.
Heat Exchangers
Heat exchangers are used in power plants as:

• Heating surfaces in the steam generator (boiler) (economizer, evaporator, super-
heater, and reheater) to transfer the heat from the flue gas to the steam-water
side
• Steam-heated economizers for heating the feedwater (LP and HP bled steam feed
water preheater)
• Condensers (cooled with, e.g., cooling tower water or river water, air, etc.)
• Air and gas preheaters heated with flue gas or steam.
In the case of non-existent or disregarded leakages, the following results for the
mass balance for all loads:
mP h;inl mP h;out D 0 (7.46)

mP k;inl mP k;out D 0 (7.47)
and for the energy balance:
mP h;inl hh;inl mP h;out hh;out mP k;out hk;out C mP k;inl hk;inl D 0 (7.48)
The following equation applies for the transferred heat flow QP
QP D k A #m D mP h;inl hh;inl mP h;out hh;out

(7.49)
D mP k;out hk;out mP k;inl hk;inl
The product of the heat transfer coefficient and the heat transfer surface kA can be
calculated with the average temperature difference #m from Eq. (7.49). For certain
types of heat exchangers, #m can be determined using, e.g., dimensionless ratios
(VDI-Wärmeatlas 2006; Lechtenbörger and Leithner 1997). For concurrent and
counter-current heat exchangers, #m must be calculated as the average logarithmic
temperature difference #log in accordance with the following simple equation (see
also Sect. 2.9):
#sm #gr
#log D (7.50)
#sm
ln
#gr
#sm and #gr are the temperature differences at the two ends of the heat
exchanger, as per Fig. 2.39a and b in Sect. 2.9. Either Celsius or Kelvin degrees
can of course be used for temperature differences.
The following applies for a concurrent heat exchanger:
#h;out #k;out .#h;inl #k;inl /

mP h;inl hh;inl mP h;out hh;out D .k A/ (7.51)
#h;out #k;out
ln
#h;inl #k;inl
A corresponding equation applies for the counter-current heat exchanger:
#h;out #k;inl .#h;inl #k;out /

mP h;inl hh;inl mP h;out hh;out D .k A/ (7.52)
#h;out #k;inl
ln
#h;inl #k;out
The equation for the average logarithmic temperature difference provides correct
values for the product kA—but only for approximately constant values of the
spec. heat capacity cp and other similarity criteria, especially in cases where the
temperature differences are not too small (Janßen 1996). In the case of phase
changes (evaporation or condensation), these conditions are not satisfied, and the
heat exchanger must be divided into several sections—at least into, e.g., preheating,
evaporation, and superheating sections (see also Sect. 2.9).
In the design load case, the desired inlet and outlet temperatures are given and the
product kA is calculated—but in the part load case or in the case of a given product
kA, the outlet temperatures and the transferred heat flow are calculated. In both
cases, the heat capacity flows (the product of mass flow and spec. heat capacity) of
the exothermic (hot) and the heat-absorbing (cold) flows must be given. These case
differentiations are clearly shown in Lechtenbörger and Leithner (1997). Simple
dimensionless ratios are also described here, especially for concurrent and counter-
current heat exchangers.
The heat transfer coefficients ˛in and ˛a change during the transition to part load.
Several approaches (based on measurements and similarity) for calculating these
coefficients are available in the relevant literature (e.g., VDI-Wärmeatlas (2006)).
Stamatelopoulos uses the following relationships in Stamatelopoulos (1995)
(inter alia):
• for the ratio of the heat transfer coefficient on the inside of the pipe ˛in in the
part load case to the heat transfer coefficient ˛in;0 in the design load case or in the
full-load case, based on the following simple Nusselt equation for flows in pipes
(generally water or steam):
˛d
Nu D D 0:032 Re0:8 Pr0:3 (7.53)

0:7 0:8 0:5 0:3

˛in mP 0 0 cp
D (7.54)
˛in0 0 mP0 cp0
• for the ratio of the heat transfer coefficient on the outside of the pipe ˛a in the
part load case to the heat transfer coefficient ˛a;0 in the design load case or in the
full-load case (generally for flue gases):
0:67 0:6 0:27 0:33
˛a mP 0 0 cp
D (7.55)
˛a;0 0 mP0 cp0
• for the ratio of the heat transfer coefficient on the outside of the pipe ˛a in the
part load case to ˛a;0 in the design load case or in the case of condensation or
evaporation in the full-load case:
1=3 2=3
˛a l mP l;0 l;0 l
D (7.56)
˛a;0 l;0 mP0 l l l;0
The pressure loss (simplified momentum conservation law) is either prescribed

or calculated according to the simple equation
L %w2
p D Fric (7.57)
d 2
In the steady-state case, the continuity equation also applies in the following
simple form:
mP D % w A (7.58)
For two-phase flows such as those found in an evaporator or condenser, more

complex equations apply for the heat transfer coefficients (see Sect. 2.7.1, or Tong
and Tang (1997), VDI-Wärmeatlas (2006) inter alia).
7.2.2 Setting Up and Solving the Implicit Algebraic Equation

System
Setting Up the System of Equations
If the above-mentioned components (devices) are interconnected to a power plant,

we can see that a thermo-technical system arises (also described in Stamatelopoulos
(1995), Witkowski (2006), and Zindler (2007)). This system is composed of mass
flows (especially water, steam, air, flue gas) the states of which either change or
mutually influence one another while they are in components.
All the equations like those of balance, transport, or of state therefore lie in the
components. The variables and constants that appear in the equations are generally
thermal and caloric state variables such as pressure, enthalpy, temperature as well as
mass flows and concentrations (chemical composition). The variables and constants
of the state variables always refer to the entry or exit of the mass flow into or out
of the component. The state variable at the outlet of a component is equal to the
state variable at the inlet into the next component. The equations of the various
components are therefore coupled over the mass flows—so it makes sense not
to assign the state variables to a component, but to the mass flows between the
components. In addition to the mass flows, other flows also occur, like energy and
information flows.
Some variables or constants cannot be assigned to any flow, such as the state
variables of storage, efficiency, or geometric data—these variables are assigned
directly to the component.
This model of the power plant cycle, decomposed into mass flows and compo-
nents, can also be found in other disciplines—and it is for systems like this that
the graph theory was developed (see also Jungnickel (1994)). In our case here, this
means that components are assigned to the nodes while flows or state variables are
assigned to the edges.
In order to cover as many applications as possible, an implicit system of
equations is used in ENBIPRO (Witkowski 2006; Zindler 2007). This means that
decisions about which parameters should be variables and which should be constants
(or given values) do not already have to be made during the setup of the system of
equations.
In this way, it is possible to carry out a steady-state simulation for the design
of the components and (for example), to select the k A value of a heat exchanger
(product of heat transmission coefficient k and heating surface A) as the desired
variable or to specify the k A value of a heating surface and to calculate the inlet and
outlet temperatures at part load.
Figure 7.1 shows a simple example of the graph of a thermo-technical cycle,
consisting of a mixer and a heat exchanger. The state variables Zi lie on the edges and
the equations in the components are not yet assigned to the state variables. Before
solving the equation system, this assignment must be carried out by appropriate
referencing. The resulting system of equations is then as follows:
0 D mP 3 mP 2 mP 1 (7.59)
0 D mP 3 h3 mP 2 h2 mP 1 h1 (7.60)
0 mout minl,1 minl,2 Node/

0 mout h out minl,1 h inl,1 minl,2 h inl,2 Component
Q
Z4
Z1 Z3
Z2
0 mout minl
Edge/Mass flow 0 mout h out minl h inl Q
Fig. 7.1 Simple example of a graph (as per the graph theory)
0 D mP 4 mP 3 (7.61)
0 D mP 4 h4 mP 3 h3 QP (7.62)
We have not yet decided at this point which state variables are variable and which
are constant. Thanks to the four equations, four variables can be selected, but these
cannot be freely chosen for physical and mathematical reasons. The two mass flows
mP 2 and mP 3 , for instance, and the two enthalpies h3 and h4 can be chosen as variables.
The resulting system of equations fE with the variable vector xE D .mP 2 ; mP 3 ; h3 ; h4 /
can then be solved by means of an appropriate solution algorithm, if the other
variables are given.
Solving the System of Equations
When solving the system of equations, different philosophies can be used, such as
those described in Witkowski (2006) and Zindler (2007)—and the use of these could
result in the entire system of equations being solved in one “go,” or mass, material,
energy, and momentum balances being solved separately in a common iteration
loop. A separate solution of the balance equations is generally used for steady-
state calculations, since the separate solution (in most cases) has better convergence
properties if the values of the variables have been badly estimated.
Systems of linear equations can be solved with versions of the Gaussian
algorithm, the LU (lower-upper) decomposition, the Jacobi method, the Gauss–
Seidel method, and other approaches (see also Sect. 3.7).
Non-linear implicit equation systems can be solved with variants of the Newton
algorithm—as a rule, these introduce different attenuation coefficients.
Implicit equation systems still encounter problems in the choice of variables
and their estimated initial values. The wrong choice of variables can result in the
system of equations becoming singular. If the estimated initial values are too far
removed from the solution, it may be that an incorrect solution—or none at all—is
found. Many calculation programs also have convergence problems with functions
that are not continuous, or with those which possess a finite domain like the steam
table—so we should always view the results of a calculation critically. Apascaritei
(2008) describes how to verify the solubility of such systems of equations (see also
Sect. 7.4).
7.2.3 Example: Simple Steam Turbine Cycle (Rankine Cycle)
A steam turbine cycle consists of at least four components:

• Feedwater pump (pressure increase, supply of mechanical power)
• Steam generator (heat supply, evaporation, great increase in volume)
• Steam turbine (pressure relief, output of mechanical power)
• Condenser (heat dissipation, condensation, intensive reduction in volume).
The great advantage of this cycle—particularly when compared to the gas turbine
cycle—can be approximately recognized if the performances of the steam turbine
and the feedwater pump are addressed with the equation
P D VP p
which is only exactly valid for incompressible media and the great difference
between the steam volume and the feedwater flows is taken into account at the same
mass flow (Fig. 7.2). The cycle’s other advantage over the open gas turbine cycle is
that any fuels can be used, such as coal, waste, nuclear energy, solar heating, and
geothermy and not just the natural gas or light fuel oil used in gas turbines or engines
(except in the case of closed gas turbine cycles and Stirling engines).
This system of equations has been limited to the condenser, because even this
simple cycle is described by so many equations (even for steady-state calculation)
that clarity would be lost. The following mass, momentum, and energy balance
implicit equations and the constitutive equations have been written for this sim-
m = 20 kg-per-s (0) # m = 20 kg-per-s (0) Steam turbine

# p = 50 bar (0) # p = 50 bar (0) # eta = 0.85 - ()
# = 500 grd-C (0) # = 500 grd-C (0)
P = 17.124 MW (0)
# P = 0 MW (0)
m = 20 kg-per-s (0)
# p = 0.5 bar (0)
Steam generator = 81.317 grd-C (0)
P = 61.767 MW (0) result:x = 0.97095 - ()
Condenser m = 2000 kg-per-s (0)

heat exchanger: kA = 652.47 kW-per-K (0) p = 1 bar (0)
= 15.338 grd-C (0)
m = 20 kg-per-s (0)
p = 50 bar (0)
# m = 2000 kg-per-s (0)
= 81.73 grd-C (0) P = 0.11311 MW (0) # p = 1 bar (0)
# = 10 grd-C (0)
m = 20 kg-per-s (0)
Feedwater pump p = 0.5 bar (0)
# eta = 0.9E+0 - () # x = 0.00E+0 - (0.0E+0)
result: = 81.316 grd-C ()
# P = 0 MW (0)
Fig. 7.2 Simple steam turbine cycle (Rankine cycle)
plified heat exchanger:
0 D mP cond;inl mP cond;out (7.63)

0 D pcond;inl pcond;out (7.64)
0 D mP cool;inl mP cool;out (7.65)
0 D pcool;inl pcool;out (7.66)
.#cond;out #cool;inl / .#cond;inl #cool;out /
0 D #log .# # /
(7.67)
cond;out cool;inl
ln .#cond;inl #cool;out /
0 D kA #log QP (7.68)
0 D QP C m
P cool;inl cp .#cool;inl #cool;out / (7.69)
0 D QP m
P cond;inl .hcond;inl hcond;out / (7.70)
0 1
mP cond;inl
620
B pcond;inl C
B C
B #cond;inl C
B C
B C
B hcond;inl C
B C
0 1B mP cond;out C
B C
100 0 1 0 0 0 00 0 0 0 0 0 0 0 B pcond;out C
C B C
B0 1 0
B 0 0 1 0 0 00 0 0 0 0 0 0 0 CB #cond;out C
C B C
B0 0 0
B 0 0 0 0 0 01 0 0 1 0 0 0 0 CB hcond;out C
B CB C
B0 0 0 0 0 0 0 0 00 1 0 0 1 0 0 0 CB mP cool;inl C
0DB CB C
B0 0 1 0 0 0 1 0 00 1 0 0 1 1=kA 1 0 C B C
B CB pcool;inl C
B0 0 0 0 0 0 0 0 00 0 0 0 0 1 0 1 C B C
#cool;inl C
7
B CBB C
@0 0 0 0 0 0 0 0 0 0 mP cool;inl cp 0 0 mP cool;inl cp 0 0 1 A B mP cool;out C
B C
0 0 0 mP cond;inl 0 0 0 mP cond;inl 00 0 0 0 0 0 0 1 B pcool;out C
B C
B #cool;out C
B C
B kA #log C
B C
B C
B .#cond;out1#cool;inl / C
@ ln .#cond;inl #cool;out/ A
QP
Eight variables can be calculated in the equation system with eight equations.
Power Plant Simulation—Transient and Steady-State
In matrix notation, the system of equations can be represented as follows:

Table 7.2 Calculation Desired variable Value Unit

results for the design
calculation mP cond;out 20 kg/s
pcond;out 0.5 bar
mP cool;out 2000 kg/s
pcool;out 1 bar
ı
#cool;out 15.338 C
kAcond 652.47 kW/K
#log 0.415 K
QP 44.647 MW
Table 7.3 Default values Default variable Value Unit

needed to solve the system
mP cool;inl 2000 kg/s
pcool;inl 1 bar
ı
#cool;inl 10 C
mP cond;inl 20 kg/s
pcond;inl 0.5 bar
ı
tcond;inl 81.317 C
xcond;out 0 –
hcond;inl 2567 kJ/kg
hcond;out 334 kJ/kg
cp cool 4.18 kJ/kg K
cp cond 4.20 kJ/kg K
Designing the Condenser
The kA value has to be calculated for condenser design. Seven more variables
can also be calculated (see Table 7.2), but the other variables must be given (see
Table 7.3).
The necessary derivatives must first be calculated to iteratively calculate the
system of equations by means of, e.g., Newton’s method. This results in the
following system of equations for the vector of improvements vEi :
0 1
@f1 .yE .0/ / @f1 .yE .0/ / @f1 .yE .0/ /
0 .0/ 1 B @y1 0
@y2 @y8 C .0/ 1
f1 yE B @f2 .yE .0/ / @f2 .yE .0/ / @f2 .yE .0/ / C v1
B : C B @y C B : C
ACB C
@y2 @y8
0D@ :: B ::
1
:: C @ :: A (7.71)
.0/ B : :: C
: :
f8 yE @ A v8.0/
@f8 .yE .0/ / @f8 .yE .0/ /
@y1
@y8
0 1T
@f1 .yE .0/ / @f2 .yE .0/ / @f8 .yE .0/ /

0 .0/ 1 B @mP cond;out @mP cond;out @mP cond;out C 0 .0/ 1
B @f1 .yE .0/ / @f2 .yE .0/ / @f8 .yE .0/ / C v1
f1 yE B @p C
B f2 yE .0/ C B cond;out @pcond;out
B @f1 .yE .0/ / @f2 .yE .0/ /
@pcond;out C
@f8 .yE .0/ / C
Bv .0/ C
B 2 C
B C
B f yE .0/ C B @mP
B cool;out @mP cool;out @mP cool;out C
C B .0/ C
Bv3 C
B 3 C B @f1 .yE .0/ / @f2 .yE .0/ / @f8 .yE .0/ / C B .0/ C
B C B @p C Bv C
B f4 yE .0/ C B cool;out @pcool;out @pcool;out C B 4 C
0DB CC B @f1 .yE .0/ / @f2 .yE .0/ / @f8 .yE .0/ / C Bv .0/ C (7.72)
B f5 yE .0/ C B @# C B 5 C
B .0/ C B cool;out @#cool;out @#cool;out C B .0/ C
B f6 yE C B @f1 .yE .0/ / @f2 .yE .0/ / @f8 .yE / C
.0/ Bv6 C
B .0/ C B @kAcond C B .0/ C
@ f7 yE A B @kAcond @kAcond C @v7 A
B @f1 .yE .0/ / @f2 .yE .0/ / @f8 .yE .0/ / C
f8 yE .0/ B @ #log;coun @ #log;coun @ #log;coun C
.0/
v8
@ A
@f1 .yE .0/ / @f2 .yE .0/ / @f8 .yE .0/ /
@QP @QP
@QP
The system of equations with inserted values and the formed partial derivatives:
0 1 0 1 0 .0/ 1
0 1 0 0 0 0 0 0 0 v1
B C B 0 1 0 0 0 0 0 0 C B v .0/ C
B 0 C B CB 2 C
B 0 C B B 0 0 1 0 0 0 0 0 C B .0/ C
C B v3 C
B C B C B .0/ C
B C B 0 0 0 1 0 0 0 0 C Bv C
B 0 C B C B 4.0/ C
0DB ı CCB @f5 .yE .0/ / C Bv C
B #log 0:415 C C B 0 0 0 0 @# 0 1 0 CB 5 C
B C B C B .0/ C
P
cool;out
B 270:96kW Q C B 0 0 0 0 0 #log kA 1 C B v6 C
B C B C B .0/ C
@ QP 44:647MW A @ 0 0 0 0 mP 0 0 1 A @ v7 A
cool;inl cp
QP 44:647MW 0 0 0 0 0 0 0 1 v8
.0/
Determining a Part Load (also the Calculation of Full Load Follows the
same Calculation Process, if kA is a Given Value)
The same system of equations is used as in the design—only the variables change—
so the kA value for part load is pre-established and this in turn enables another
variable to be freely selected. In this example, the variables listed in Table 7.5 are
pre-established. The temperature #cool;out , #cond;inl and other variables (see Table 7.4)
are determined:
Table 7.4 Calculation Desired variable Value Unit

results for the part load
mP cond;out 20 kg/s
pcond;out 0.5 bar
ı
#cond;inl 81.317 C
mP cool;out 2000 kg/s
pcool;out 1 bar
ı
#cool;out 15.338 C
#log 0.415 K
QP 44.647 MW
7.3 Transient Power Plant Simulation 623
Table 7.5 Default values Default variables Value Unit

needed to solve the system
mP cool;inl 2000 kg/s
pcool;inl 1 bar
ı
#cool;inl 10 C
mP cond;inl 20 kg/s
pcond;inl 0.5 bar
xcond;out 0 –
hcond;out 334 kJ/kg
kAcond 652.47 kW/K
cp cool 4.18 kJ/kg K
cp cond 4.20 kJ/kg K
The default values for the calculation of the part load of the heat exchanger are
compiled in Table 7.5.
The worksheets and numerous nomograms in VDI (2000) can be used to verify
the steady-state calculations of individual components such as the combustion
chamber, heat exchanger or boiler and condenser, and gas and steam turbine.
7.3 Transient Power Plant Simulation
7.3.1 Power Control of Steam Power Plants, Operating Modes,

and Steam Temperature Control
Power Control
The Scotsman James Watt adopted 1788 the very first centrifugal flyweight speed
controller for power control. This laid the foundation for the development of the
instrumentation and control (ICC) of steam power plants. Only two years later, he
equipped the boiler with safety valves to prevent explosions caused by the possible
carelessness of the fireman (Sterff and Wellfonder 2006).
Steam power plants evolved rapidly over the following two centuries. Output
increases sharply and continuously to today’s level of over 1000 MWel , i.e., steam
flows were increased to around 2000 t/h. Steam temperatures and pressures also
increased significantly up to the current 650–700 ı C and 350 bar—and processes
became more complex to increase their efficiency (e.g., bled steam feedwater
heating, single or double reheating). Efficiency increased from less than 10 %
to around 50 %. The legal requirements in environmental protection, operational
safety, and grid stability also intensified. Today’s power plants must be able to adapt
their electric output quickly. Only efficient open and closed loop control systems
can satisfy today’s standards for startup procedures, load changes, and safety during
accidents.
In today’s power plants, the parameters of fuel and fresh air mass flows (VDI
3501), drum water level (VDI 3502), steam temperature (VDI 3503), furnace
negative pressure (VDI 3504), feedwater mass flow (VDI 3506), the transport gas
temperature and outlet temperature of coal mills (VDI 3505), turbine output (VDI
3508), turbine speed (VDI 3508), and turbine throttle pressure (VDI 3508) are all
controlled. Most incidents/accidents against which a steam power plant must be
protected can be found in the VDI 3500 (VDI = Association of German Engineers,
3500 = Regulation No. 3500)—the circuitry of complete control circuits of modern
steam power plants can be found in the (VDI 3508). The individual control circuits
are coupled together e.g. by cascades or feedforward signals. In Leithner (2002) a
good overview of the various control circuits and their circuitry can be found.
Table 7.6 shows a simplified overview of the load control of steam power plants.
Figure 7.3 illustrates the corresponding step responses in a sufficiently throttled and
an insufficiently throttled turbine valve.
Turbine output is calculated as follows:
PTurb D mP D .hinl hout / (7.73)
Since the superheater temperature—and consequently the turbine inlet enthalpy

in the upper load range—are almost constant and the turbine outlet enthalpy only
changes slightly with the load, the turbine output is almost solely determined by
the steam mass flow. In this load range, the steam mass flow through the turbine is
proportional to the product of the turbine inlet pressure and the cross-section of the
turbine valve opening (Leithner 2002).
mP D ATurbv p
D (7.74)
mP D;0 ATurbv;0 p0
The turbine output can thus be controlled by the turbine inlet pressure or by
the cross-section of the turbine valve opening. Figure 7.4 shows the correlation of
steam pressure, turbine valve opening, and the turbine output that corresponds to the
steam mass flow, as can be seen in Eqs. (7.73) and (7.74). Figure 7.4 contains the
same information as Fig. 7.3, but presented differently; in the transient processes,
time is a parameter on the curves.
As per (VDI 3508), the structure of the power control of a conventional,
electricity-generating power plant depends on the operating mode of the unit, which
in turn is determined by the technical control requirements of the unit. The power
controls initially differ in the way the controlled variables (the generator output and
(except in the case of natural sliding-pressure) the live steam pressure) relate to
Table 7.6 Power control (simplified); Legend: A turbine valve opening; ST steam turbine; G
generator; Pact , Pset power output (actual value, set-point value); PF firing rate command (fuel
and air flow); P D proportional controller; PI D proportional-integral controller; p pressure; TV D
turbine valve (Leithner 2002)
Schematic flow diagram
Name of power control and description (simplified)
Fixed pressure: When the power rating of the generator should be
increased, the turbine valve controller opens the turbine valve. Stored Pset Pact
steam is released and the pressure decreases. This pressure reduction
PI
leads to an increased firing rate command, through which the pressure
is raised back to the fixed set-point value. The boiler output is TV
Boiler A
regulated very quickly and accurately due to the small time constant
of the turbine valve and the turbo generator; steam generation,
however, is very inertial. The short-term steam mass flow differences ST G
are covered by the storage mass of the boiler. A feedforward signal
from the target power rating to the firing rate is used in most cases
P p
PF act
PI
p
set
Modified sliding-pressure: Control mainly works in the same way as
in fixed pressure, but the live steam pressure set-point value is no Pset Pact
longer kept constant—instead it is kept at sliding-pressure, depending
on the power required. The turbine valve is usually slightly throttled PI
to retain a short-term power reserve. This results in the steam
Boiler
pressure being lower at part load and the turbine valve being throttled A TV
less than it would be in fixed-pressure operation. After the short-term
power output, the turbine valve returns to its original state. The ST G
change in output is somewhat delayed in comparison to
fixed-pressure operation; this is due to the pressure change required
to change the output P A act (pact)
PF
PI
A set
(pset prop. Pset )
Constant-pressure: The difference in the generator’s power output
has a direct impact on the firing rate. In a second control loop, the live pset
steam pressure is regulated to a constant set-point value by the PI
pact
turbine valve. Control is somewhat slower than fixed-pressure or
modified sliding-pressure control, as long as the throttling reserves Boiler A TV
are sufficient, but faster than the natural sliding-pressure control and
extremely robust. As the live steam pressure is kept almost constant, ST G
the storage capacity of the boiler is not used and none of the
thick-walled boiler components—in particular those in the zone of
Pact
the evaporator (there can be no change in boiling temperature without PI
PF
a pressure change)—are subjected to stress and fatigue caused by P Pset
changing wall temperature differences. All the deviations in steam
generation are borne by the electrical network. The storage capacity
of the boiler can be used, thanks to a decaying (DT1 action)
feedforward action of the generator’s output difference on the turbine
valve—and this kind of pressure control approaches fixed pressure
control, but without losing its robustness. The pressure set-point value
can of course also be made variable (delayed with the load)—and this
results in an approximation to modified sliding-pressure
(continued)
Table 7.7 (continued)

Schematic flow diagram
Name of power control and description (simplified)
Natural sliding-pressure: As in the case of constant pressure control,
the difference in the generator’s power output has a direct impact on
the firing rate. The turbine valve, however, is always fully open. There
TV open
is no throttling and that is very economical. The live steam pressure
thus glides with the (generated and consumed) steam mass flow. Boiler A
Since the steam is either stored or released, control here is slower
than in all the other control procedures, but it is also very robust ST G
Pact
PF PI
P Pset
the manipulated variables (the turbine valve opening (except in the case of natural
sliding-pressure) and the firing rate (fuel and air flow)). This results in four power
controls in which either the turbine and/or the turbine valve (this in the case of
fixed-pressure and modified sliding-pressure operation, provided that the throttling
of the turbine valve is sufficient) or the boiler (in the case of constant pressure and
natural sliding-pressure operation) determine the steam mass flow in the short term.
In greater and longer-lasting output changes, the more inertial boiler will always
be the determining factor, unless inadmissible temperature differences occur in the
steam turbine (in the housing wall or between the rotor and the housing (Ahmed
2010; Ahmed and Leithner 2010; Ahmed et al. 2010).
Operating Mode
Modes of operation of steam power plants are, e.g., base-load operation (con-
stant 100 % output), peak load operation (programmed operational schedule), or
frequency support mode (short term, minor power changes). Only the natural
sliding-pressure operating mode is completely unsuitable for rapid load changes.
Steam Temperature Control
The following section addresses the control of the steam temperatures at the
superheater or reheater outlets. The controlled variable is the superheater or reheater
outlet temperature. Disturbances are heating, steam mass flow, and the superheater
inlet temperature. The entire superheater or reheater heating surface is usually
divided into 2–4 segments. In the case of large flue gas cross-sections, this is
done by crossing the 2–4 steam lines to balance any uneven flue gas temperature
distributions throughout that cross-section—and also to occasionally influence the
steam temperatures where necessary by water injections. This is carried out because
P P
actual 2 actual 2
P0 set 2 P0 set 2
set 1 set 1
actual 1 actual 1
ATurbv ATurbv
A Turbv,0 A Turbv,0
p p
p p
0 0
Constant
P set
P set
P0 P0
actual actual
ATurbv A Turbv , A Turbv = 100%

A Turbv,0 ATurbv
A Turbv,0
ATurbv
A Turbv,0 = 0
p p
p p
0 0
p
p=0
0
Fig. 7.3 Step responses of the power output, the turbine valve opening, and the steam pressure
when the output requirement is changed shown for the four different power output controls
(Leithner 2002); Legend: Solid-line step response = sufficient throttling of the turbine valve;
dashed step response = insufficient throttling of the turbine valve
the outlet temperature changes are approximately equal to the inlet temperature
changes (applies only for slight deviations) and approximately proportional to the
heating temperature range and the changes in the heating and steam flows. Injection
immediately ahead of the high-pressure or medium-pressure turbine is generally
avoided from the outset, in order to prevent damaging the turbine blades with
Turbine valve
opening A 6 7
100 %
A Sliding-
pressure
6-7
9
C B Fixed
8 pressure
1 2 5 3-4
C Controlled
sliding-
B 4 pressure
1 - 2, 1 - 5
3 D Pre-pressure
D 8-9
B
Pressure 100 % Power

B D 8 9
100 % 3 4
5 7
2 6 1
1
C Natural sliding-
pressure
B Load change with

A insufficient reserve
in the turbine valve
opening, at controlled
sliding-pressure
100 % Power
Fig. 7.4 Pressure and the turbine valve opening in natural sliding-pressure, fixed-pressure,
controlled sliding-pressure, and constant-pressure operation (schematic); the curves are time-
parameterized
injection water drops. The intermediate injections can also be used to limit the stress
of the heating surfaces—and this enables the use of cheaper material. The heating
temperature range of the last heating surface should not exceed 50 K—this will
ensure sufficient small deviations from the set temperature before the turbine. A
conventional schematic circuit diagram, taken from Strauß (1998) is illustrated in
Fig. 7.5.
Fig. 7.5 Control diagram of

a superheater cascade control
mD
set
system, with the temperature
after the spray attemperator T
as the auxiliary controlled - m Fuel
variable and the fuel mass
flow as a decaying
(disturbance-variable) PI D
feedforward (Strauß 1998)
- Pset
T
m Inj
In addition to the cascade circuit, more disturbance variables such as fuel mass
flow or target power can be activated to improve control. State controllers have
meanwhile been tested successfully in practice. The missing measured variables (or
variables that can only be measured with a great deal of effort) are simulated by
observers. In the case of larger heating surfaces, state controls (Herzog and Läubli
1987) can achieve the same control accuracy of superheater and reheater outlet
temperatures as in classical control systems and smaller (more often divided) heat-
ing surfaces. Please refer to (VDI 3503) for other temperature control possibilities,
such as tilting burners, excess air, biflux/triflux heat exchanger, and flue gas control
passes.
7.3.2 Simplified Transient Power Plant Simulation

with Analytical Models
Figure 7.6 shows a simplified, transient power plant model, which consists of the
following analytical submodels:
• Boiler
• Furnace
• Turbine valves
HP = High Pressure
IP = Intermediate Pressure
SH = Superheater
RH = Reheater
HP IP
turbine turbine G
HP steam flow
HP steam temperature
HP steam pressure HP turbine valve
IP turbine valve
Injections
Injections Fictitious
Fictitious Fictitious
throttle
throttle throttle
ECO + RH 1 RH 2
Feedwater Evaporator SH1 SH2 SH3 storage storage
storage
Compressible Incompressible Compressible
Performance Fuel-air
requirements
Fig. 7.6 Simplified transient power plant model (Leithner and Linzer 1975)
• Turbines and generators

• Reheater
• Electrical network
See also Allard et al. (1970b).
Steam Generator
In many cases there is only one point of interest—to ascertain the behavior of the
boiler in relation to its “environment,” i.e., to the turbine, generator, and electric
network. A simplified model for furnace and evaporator is sufficient here—only
the superheater and reheater stages are shown in more detail (Allard et al. 1970b;
Leithner 1974; Leithner and Linzer 1975).
In this case, the boiler is only linked with its environment via its required load
(effect of the “environment” on the boiler = input variable) and the high-pressure
(HP) steam flow, the HP steam temperature, and the HP steam pressure (effects
of the boiler on its “environment” = output variables). The internal control of the
boiler, e.g., fuel-air, feedwater, superheater temperatures, flue gas recirculation, etc.,
is assumed to have been carried out in accordance with the optimum setting. As a
further simplification, linear—or section-by-section linear—behavior of the boiler
system is required, so we can also calculate with deviations from the steady-state
behavior.
At subcritical pressures, the boiler can be divided into a
• section with a fluid considered as compressible (zone of two-phase flow:
evaporator). The temperature (boiling temperature) is a function of pressure alone
• and a section with a fluid considered as incompressible (zone of single-phase

flow: economizer, superheater). Pressure changes have no effect on mass flow
and temperature.
• The reheater can also be calculated with steam storage and stored steam release
or—in a very much simplified manner—it can be addressed as a delay.
This division is possible because the storage behavior of the evaporator is
predominant. Frictional pressure losses are concentrated in fictional throttles at the
boiler outlets. The economizer is not considered separately.
Sections with the Considered Compressible Fluid (Evaporator)
Since the outlet temperature is a function of pressure and since feedwater flow,
feedwater enthalpy, and feedwater pressure must be functions of the load command,
only three variables—load command, HP steam flow, and HP steam pressure
remain from the seven characteristic variables of a heated pipe flow (enthalpy or
temperature, pressure and mass flow at the inlet and outlet, and heat absorption
or load command). One variable can be expressed as a function of the other two
variables.
Based on the below expression of the HP steam pressure as a function of the load
command and the HP steam flow,

pHP ./ D pHP mP HP ./; PSG ./ (7.75)
we obtain the following from the total differential:

ˇ ˇ
@pHP ˇˇ @pHP ˇˇ
pHP ./ D mP HP ./ C PSG ./ (7.76)
@mP HP ˇP @PSG ˇmP
„ ƒ‚ SG … „ ƒ‚ HP …
Inverse Time delay of heat
pressure storage release of firing systems
behavior and thermal pressure
change
For linear or section-by-section linear systems, the superposition principle

applies. This means that the time response of the HP steam pressure can be
calculated from
1. the superposition of the HP steam pressure change resulting from the change
in the HP steam flow at a constant boiler load command (described as inverse
pressure storage behavior and shown in Fig. 7.7) and
pHP
1
=0 s
mHP Tp s
Kp
1
Tp
Pressure storage behavior: Step response of the HP steam flow to a

unit step of the HP steam pressure (PSG = constant). The shaded area is
proportional to the amount of steam stored, K p pHP .
mHP
1
s
pHP s
Tp
1
Kp
d pHP -1
= 1
d Kp
Inverse pressure storage behavior: Step response of the HP steam
pressure to a unit step of the HP steam flow (P SG
= constant)
Fig. 7.7 Pressure storage behavior and inverse pressure storage behavior (Leithner and Linzer
1975)
2. the HP steam pressure change resulting from a change in the boiler load
command (described as a time delay of heat release of firing systems and a
thermal pressure change, shown in Figs. 7.8 and 7.9).
If we base our approach on the expression of the HP steam flow as a function of
the load command and the HP steam pressure (see Fig. 7.10),

mP HP ./ D mP HP PSG ./; pHP ./ (7.77)
we can create the following total differential:

ˇ ˇ
@mP HP ˇˇ @mP HP ˇˇ
mP HP ./ D P ./ C pHP ./ (7.78)
@PSG ˇpHP @pHP ˇPSG
SG
PF PF mvirt
1 1 1
s s s
p mvirt mHP,0 p
HP HP
TV 1
mHP,0 PF,0
d p d p
1 HP 1 mHP,0 PF,0
1 1 HP
=
1
1
= 1 d Kp
d K p PF,0
Asymptote
s s s
TV
Thermal pressure Delay in virtual Pure storage
change steam generation (integrator)
(mHP = constant)
Fig. 7.8 Thermal pressure change: Step response of the HP steam pressure to a unit step of the
firing rate (mP HP D constant) (Leithner and Linzer 1975)
The following relationships between the time delay of heat release of firing
system and the thermal pressure change can also be expressed:
ˇ ˇ ˇ
@pHP ˇˇ @pHP ˇˇ @mP HP ˇˇ
D D
@PSG ˇmP HP @mP HP ˇPSG @PSG ˇpHP
ˇ ˇ
@pHP ˇˇ @mP HP ˇˇ dPF
D ˇ ˇ D
@mP HP P @PF pHP dPSG
„ ƒ‚ SG … „ ƒ‚ … „ƒ‚…
Inverse Thermal Time delay of (7.79)
pressure storage HP steam flow heat release of
behavior change inertia firing system
ˇ
@pHP ˇˇ dPF
D ˇ
@PF mP dPSG
„ ƒ‚ HP …
Thermal
pressure change
Pressure Storage Behavior
Pressure storage behavior is the behavior of the HP steam flow resulting from a
change in the HP steam pressure and at a constant power command. A change in
the HP steam pressure causes changes in the mass and energy content of the boiler
(exactly as in the case of changes in mP HP and PSG ). The change of energy consists of
the energy change of the tubes, the energy change of the medium resulting from an
PDE PDE PF
1 1 1
s s s
p PF p
HP HP
TF 1
d p d p
1 HP 1 mHP,0 1 1 HP 1 mHP,0
= 1 = 1
d K p PSG,0 d K p PF,0
Asymptote Asymptote
s s s
TF+ TV TV
Time delay of heat release of Time delay of heat Thermal pressure
firing system and a thermal release of firing system change
pressure change (mHP = constant)
(mHP = constant)
P P mHP
F F
1 1 1
s s s
p mHP m m p
HP Tth HP,0 = (TV +TP) HP,0 HP
mHP,0 PF,0 PF,0
d p d p
1 1 mHP,0 1 1 HP 1
HP
= 1 PF,0 = 1
d PF,0 TP d Kp
Kp 1
Asymptote Kp
s s s
TV
Thermal pressure Thermal HP steam Negative inverse pressure
change flow change inertia storage behavior
(mHP = constant) (pHP = constant) (PSG= constant)
Fig. 7.9 Time delay of heat release of firing systems and a thermal pressure change: Step response
of the HP steam pressure to a unit step of the boiler load command (mP HP D constant). Thermal
HP steam flow change inertia: Step response of the HP steam flow to a unit step of the firing rate
(Leithner and Linzer 1975)
enthalpy change and as a result of a change in the mass content. A constant power
command usually means a constant feedwater flow. If the injection water flows are
also kept constant, the amount of stored steam is equal to the change in the mass
content. It must be remembered that the mass storage procedures take place in a
boiler at different enthalpies and that, e.g., the masses released from the evaporator
still have to pass through the superheater, so they will require even more energy. If
the changes in the energy and mass content match neither temporally nor locally
(here the energy for the heating of the released masses must also be addressed), this
will lead to “secondary” storage procedures and temperature disturbances.
Total differential
p ( ) = p (mHP ( ),PSG( )) pHP pHP

HP HP p ( )= mHP( ) + PSG( )
HP mHP PSG
Cyclically PSG mHP
inter- mHP ( ) = mHP(PSG( ),pHP( ))
changeable mHP mHP
mHP( ) = PSG( ) + p ( )
PSG pHP HP
(PSG( ) = PSG(p ( ), m ( ))) pHP PSG
HP HP
mHP dPF mHP mHP PSG pHP

= PSG mHP = -1
PF dPSG PSG pHP
pHP pHP pHP mHP PSG
Thermal HP Time delay of Thermal Inverse Inverse
steam flow heat release HP steam time delay of pressure
change of firing flow change heat release storage
inertia system inertia and of firing behavior
time delay of system and
pHP dPF pHP heat release a thermal
= of firing pressure
PF dPSG PSG
system change
mHP mHP
Thermal Time delay of Pure storage +
pressure heat release of pressure drop
change firing system
mHP PF pHP
PF = -1
pHP mHP
pHP mHP PF
Thermal Inverse Inverse
HP steam thermal pressure
flow pressure storage
change change behavior
inertia
mHP pHP pHP mvirt pHP

= =
PF mHP PF PF mvirt
pHP PF mHP pHP PF
Thermal Inverse Thermal Virtual steam Pure
HP steam pressure pressure generation storage
flow change storage change (delay) (integrator)
inertia behavior
Total differential
p ( ) = p (mHP ( ),PF ( )) pHP pHP

HP HP p ( )= mHP( ) + PF ( )
HP mHP PF
Cyclically mHP
PF
inter- mHP ( ) = mHP (P( ), pHP( ))
F
changeable mHP mHP
mHP( ) = PF ( ) + p ( )
PF pHP HP
(P( ) = PF (p ( ), mHP ( )))
F HP pHP PF
Fig. 7.10 Simplified boiler model, (Leithner and Linzer 1975)

If we make changes to balance the feedwater flow and/or the injection water
flows, this will in turn lead to a change in the amount of steam in storage. In
extremely simplified form, the following applies:
Z
mP HP d D Kp ps (7.80)
0
Equation (7.80) is a mass balance—and if we assume constant inlet and outlet

enthalpy, it is also an energy balance. The pressure storage capacity Kp indicates the
amount of steam flow (in addition to the steady-state steam flow) that is output with a
pressure reduction of one pressure unit. Kp is dependent on the type of construction,
the mode of operation, the control and the load, etc. Kp can be assumed—in a
good approximation—to be constant within greater load ranges. ps is the storage
pressure and this can be defined as follows in accordance with the assumption that
the superheater pressure drop pSH is concentrated in a fictitions throttle at the end
of the superheater:
ps D pHP C pSH (7.81)
This pressure prevails throughout the boiler ahead of the fictitions throttle.
Together with Eq. (7.81), the differentiated Eq. (7.80) results in the following:

dpHP d pSH
mP HP D Kp C (7.82)
d d
The following equation applies for the frictional pressure drop concentrated in
the fictitions throttle at the boiler outlet and the dynamic pressure (velocity head) of
the superheaters using the continiuty equation:
HP w2 SH
pSH D SH D vHP mP 2HP D const vHP mP 2HP (7.83)
2 2A2quer
Equation (7.83)—differentiated temporally and divided by Eq. (7.83)—results in

the following (linearization around the initial state with index 0):

dvHP dmP HP
d pSH D pSH C2 (7.84)
vHP mP HP
With Eq. (7.83) for the prevailing state and for the initial state (index 0), this
results in:

vHP mP 2HP dvHP dmP HP
d pSH D pSH0 C2 (7.85)
vHP0 mP 2HP0 vHP mP HP
„ƒ‚… „ƒ‚… „ƒ‚…
1 1 0
Equations (7.82) and (7.85) give us the differential equation of the pressure
storage behavior (dmP HP D d mP HP ; dpHP D d pHP )
d pHP vHP
mP HP D Kp Kp pSH0
d vHPo
„ƒ‚…
1
(7.86)
mP 2HP 1 dvHP 2 d mP HP
C
mP 2HP0 vHP d mP HP d
„ƒ‚… „ ƒ‚ …
1 0
By assuming the following four equations and by defining the pressure storage
time constant Tp ,
vHP
1 (7.87)
vHP0
dvHP
0 (7.88)
vHP
mP HP
1 (7.89)
mP HP0
2Kp pSH0
Tp D (7.90)
mP HP0
Equation (7.86) can be simplified as follows:
d mP HP d pHP
Tp C mP HP D Kp (7.91)
d d
Equation (7.91) is split into
Tp
f1 D mP HP
Kp
df2 1
D mP HP
d KP
pHP D f1 C f2 (7.92)
Here the first equation represents the influence of the pressure drop and the
second equation expresses pure storage (integrator, storage for the “virtual” steam).
With the help of only two parameters, Kp and Tp , pressure storage behavior
can be sufficiently described by means of Eq. (7.91) or by means of the system
of equations (7.92). The limits of applicability—in particular with respect to
Eq. (7.90)—are covered in more detail in Leithner and Linzer (1975). If Tp and
Kp are selected (as a function of the load if necessary), e.g., on the basis of
measurements on similar systems, we can expect a good approximation, even
in relatively large load ranges. Laplace transformation of Eq. (7.91) gives us the
transfer function of the pressure storage behavior (and also of course of the inverse
pressure storage behavior).
Calculation of the Pressure Storage Capacity Kp and the Pressure Storage Time
Constant Tp
Instead of Kp , we also use the negative reciprocal of the storage pressure rate of
change where mP HP D mP HP0
Kp
Tatm D (7.93)
mP HP0
This is the time period within which full HP steam output can be only obtained
from storage using a pressure reduction of one pressure unit (Gerber 1959). The
following may be used as approximate values:
Tatm D 0:2 to 0:4 s/bar for once-through boilers

D 0:4 to 0:8 s/bar for once-through boilers with superimposed
circulation
D 0:8 to 2:0 s/bar natural circulation (shell boilers), higher
values at lower pressures
and with coal firing.
Kp can be approximately determined from a range of widely differing procedures

(because of the non-inclusion of the effects of changes in the injection flows and in
the feedwater flow in certain processes):
• from the mass and energy contents of various steady-state loads and outlet
pressures
• from the use of partial differential quotients of water and steam at various steady-
state loads. The following applies for a section with the volume V and the
location-independent state of the medium therein:
V
mD D f .h; p/
v
ˇ ˇ
V 1 @v ˇˇ 1 @v ˇˇ
dm D 2 dv D V 2 ˇ dh C 2 dp (7.94)
v v @h p v @p ˇh
3 p = 1bar
10
10
[kg/bar m 3 ]
20
2
10 40
60
80
100
120
101
h
200
1 v
v2 p
0
10
300 400
480
-1
10
-2
10
0 500 1000 1500 2000 2500 3000 3500 4000 4500 5000
h [kJ/kg ]
1 @v ˇˇ
Fig. 7.11 Diagram for determining the isenthalpic differential quotient ˇ of water and
v 2 @p h
steam (Leithner and Linzer 1975)
Assuming that the enthalpy distribution along the boiler is not affected by
pressure changes (dh D 0), Eq. (7.94) is reduced to:
ˇ
dm V @v ˇˇ
D 2 ˇ (7.95)
dp v @p h
ˇ
X dmi X Vi @vi ˇ
Kp D C D ˇ (7.96)
i
dp i
vi2 @p ˇh
ˇ
1 @v ˇˇ
For water and steam, 2 is shown in Fig. 7.11. The energy storage
v @p ˇh
processes of the tube wall are not included in this case.
• For boilers with correspondingly low pressure, a relatively large boiling water
content and an evaporator steel mass (natural circulation and assisted-circulation
boiler), the relationship derived in Rosahl (1942) applies with a good approxima-
tion (r D heat of vaporization):
mSt;Evap cSt;Evap d#Sat;f mSat;f dhSat;f

Kp D C (7.97)
r dp r dp
Here the first summand represents the formation of saturated steam which takes
place as a result of the energy change in the steel mass of the evaporator section.
This energy change results in turn from the boiling temperature change caused by
changes in pressure. The second summand represents the formation of saturated

steam in boiling water with pressure changes.
• Kp and Tp can also be ultimately determined by experiments at existing similar
plants (step change of pHP , otherwise everything else is constant; recording of
pHP and mP HP ) (Gerber 1959; Ecabert and Miszak 1978). This step response of
the pressure storage behavior is shown in Fig. 7.7.
The pressure storage time constant Tp can also be approximately determined as
per Eq. (7.90).
Thermal HP Steam Flow Change Inertia
Thermal HP steam flow change inertia describes the behavior of the HP steam flow
resulting from a change in the release of fire system and at a constant HP steam
pressure (see Fig. 7.9).
A change in the heat release of fire system (after a delay Tth ) causes a load-
dependent proportional change in the HP steam flow. The load dependence of the
proportionality factor is derived from the load dependence of the difference between
the live steam enthalpy and the economizer inlet enthalpy (or, as the case may be,
in addition from the difference between the reheater heat absorption and the boiler
efficiency) and must be determined from part-load calculations.
In general, if the load changes in question are not too great, this proportionality
factor D 1. The delay corresponds to the energy and mass storage processes
associated with the change in the heat release of fire system. The difference in
energy content must of course be addressed—during this time period, the high
pressure (HP) steam flow does not change. In similar manner to pressure storage
behavior, the energy storage processes in the iron and in the medium (in the
medium as a result of enthalpy and mass changes) are accompanied by mass storage
processes that take place with widely differing enthalpies. The stored or released
masses cause additional disturbances on their way through the boiler, if energy and
mass storage processes do not exactly coincide with one another. Changes in the
injection water flows and in the feedwater flow and its enthalpy also play a role. For
evaluation purposes, however, only the energy storage processes are addressed. We
then obtain the following time constant:
Z Z
cSt;SG #St;SG dmSt;SG C h dmM;SG
mSt;SG mM;SG
Tth D (7.98)
PF
where h and #StSG are differences created by PF and can be derived from part-
load calculations.
To define transfer behavior clearly, the existence of a higher-order delay (Strejc

1960) is assumed in such a way that the transfer behavior equates with measure-
ments made on comparable plants, e.g., Ecabert and Miszak (1978).
Thermal Pressure Change
Thermal pressure change describes the behavior of the HP steam flow resulting from
a change in the release of fire and at a constant HP steam pressure.
As per Eq. (7.79):
ˇ ˇ ˇ
@pHP ˇˇ @pHP ˇˇ @mP HP ˇˇ
D (7.99)
@PF ˇmP @mP HP ˇP @PF ˇpHP
„ ƒ‚ HP … „ ƒ‚ SG … „ ƒ‚ …
thermal Inverse Thermal
pressure change pressure storage HP steam flow
behavior change inertia
The thermal pressure change is therefore determined by the inverse pressure

storage behavior and the thermal HP steam flow change inertia. It is generally
accepted that knowledge of two of the three transfer behaviors is sufficient—the
third can be calculated as per Eq. (7.99) (see Figs. 7.8, 7.9, and 7.10).
Equation (7.99) also specifies the relationship of the transfer function thus:
GpHP ;PF D GpHP ;mP HP GmP HP ;PF (7.100)
If the thermal HP steam flow change inertia evinces proportional transfer

behavior with a nth order delay and if one of the n time constants is equal to Tp ,
1 Y
n1
1
GmP HP ;PF D (7.101)
1 C Tp s iD1 1 C Tth;i s
X
n1
Tth;i C Tp D Tth (7.102)
iD1
the thermal pressure change can now be decomposed into a virtual production of
steam (proportional transfer behavior with a .n 1/th order delay) and a pure
storage element (integrator). Here the sum of the n 1 time constants of the virtual
production of steam is
X
n1 X
n1
Tv D Tv;i D Tth;i D Tth Tp (7.103)
iD1 iD1
Sections with the Considered Incompressible Fluid (Economizer

and Superheater)
The storage capacity (of the economizer and the superheater), which is low at
correspondingly low pressures (in comparison to the evaporator), is attributed to
the evaporator. The following variables remain—input variables: power command,
HP steam flow, inlet enthalpy or temperature; output variable: outlet enthalpy or
temperature.
The effect of the power command is naturally only felt via the transfer behavior of
the furnace and via a further delay, caused by the heating surfaces located (flue gas-
wise) ahead of the heating surface under consideration. This delay in heat absorption
of the superheaters can be approximated (or neglected) by a P element with a 1st
order delay (instead of a dead time).
In a steady-state condition, the following applies:
QP SH D m h
P (7.104)
QP SH0 D mP 0 h0
QP SH0 C QP SH D .mP 0 C m/. h
P 0 C h/
QP SH m hP 0 mP 0 h m h
P
1C D1C C C
QP SH0 mP 0 h0 mP 0 h0 mP 0 h0
Disregarding the 2nd order term:
QP SH mP

h QP SH0 mP 0 #
D (7.105)
h0 mP #0
1C
mP 0
mP
If the perturbations are sufficiently small, is considerably less than 1, and
mP 0
Eq. (7.105) can be linearized.
h QP SH mP #
(7.106)
h0 QP SH0 mP 0 #0
The HP steam flow is determined by the behavior of the compressible sections

and of the turbine valve. The injection water flows can usually be disregarded;
otherwise they must be subtracted from mP HP in order to obtain the mass flow through
the superheaters (which are located upstream).
qa AR
qin Uin
AM
w
x dx
l
Fig. 7.12 Diagram of the pipe section under consideration
The inlet temperature is determined from the outlet temperature of the previous
section and from the injection (output of the temperature controller with measure-
ment and actuating device 1st order delay). The boiling temperature calculated from
the storage pressure ps is used as the inlet temperature of the first superheater—but
this of course is only exactly true of natural circulation boilers, assisted circulation
boilers or once-through boilers with superimposed circulation, and very good water
separation. This assumption can also be used as an approximation on once-through
boilers, or it is assumed that the temperature after the first injection remains
approximately constant.
Analytical Model of a Heated, Single-Phase Tube Flow—the D Model
The D model is a model of a heated, incompressible, frictionless single-phase tube

flow (Fig. 7.12). It is valid for small deviations from the steady-state in economizers
and superheaters and is particularly suitable for the validation of numerical methods
such as the finite volume method. This section is based on the publications of Profos
(1944), Acklin and Läubli (1960), Doetsch (1961), Allard et al. (1970a), Leithner
(1974), Leithner and Linzer (1975), and Leithner (1980b).
Derivation of the D Model
The flow in a tube can be divided into small sections of dx length. In this case, only
the following variables are now of interest to us: mass flow at the inlet, temperature
at the inlet, pressure at the inlet, mass flow at the outlet, temperature at the outlet,
pressure at the outlet, and heat absorption (heating).
To simplify the calculation, we make the following assumptions:

• incompressible, single-phase medium without thermal expansion ( D const.
—both temporal and local)
• frictionless flow
• the pressure p = constant—both temporal and local
• the physical properties are constant—both temporal and local
• the cross-section is constant
• axially, the heat conduction in the tube and in the medium is negligibly small, but
radially it is infinitely large
• horizontal flow (the influence of gravity can be disregarded).
Mass flow and pressure (no longer of interest) are therefore equal at the inlet
and outlet. The four variables of interest remain: mass flow, temperature at the inlet,
temperature at the outlet, and heating.
The following (input) variables are assumed to be known:
• inlet temperature #;xD0 D #inl
• mass flow of the medium mP M D mP
• external heat flow density (heating) qPa
From the four variables that interest us, only the outlet temperature #t .x D l/ D
#out remains as an unknown variable and the time dependent run of this temperature
should be determined as a function of changes in the input variables. Because we
require linearity, we can determine the outlet temperature as a function of one of
the input variables (only one variable should be changed at a time); the other two
variables can be kept constant and ultimately the results can be superimposed. In
other words, when changes in the inlet temperature (mP D constant, qPa D constant),
changes in the mass flow (qPa D constant, #inl D 0) or heating changes ( #inl D 0,
mP D 0) occur, the individual transfer functions of the outlet temperature change
are determined and superimposed.
The law of mass conservation of the fluid, the heat transport equation at the inner
tube wall, the energy balance equation of the fluid, and the energy balance for the
tube wall are therefore sufficient for the description of a tube section. The basic
forms of the equations are simplified and linearized below. The aim of the equation
transformations is to finish with one energy balance equation for the medium and
one for the tube wall.
1. Continuity equation (mass conservation law) in the flowing medium:
mP D wAM (7.107)
2. Heat transport equation at the inner tube wall, linearized with the Taylor series
expansion:
a
˛d wd
Nu D D k Rea Prb k Rea D k

a
w
˛in D ˛in;stat
wstat

w mP
˛in;stat 1 C a D ˛in;stat 1 C a
wstat mP stat

mP
qPin D ˛in .#R #/ ˛in;stat 1 C a .#R #/ (7.108)
mP stat
3. Energy balance of the flowing medium (assumptions: the kinetic and potential
energy are both disregarded and the inlet and outlet mass flows are equal;
the change in the energy content corresponds to the change in internal energy
because of the constant volume and constant density):

@u @h
% AM dx D mP h mP h C dx C qPVo AM dx
@ @x
qPVo AM dx D qPin Uin dx
@u @h mP Uin
D C qPin (7.109)
@ @x AM AM
In Eq. (7.109) the terms @u

@
and @h
@x
are transformed and simplified using the total
differentials of the internal energy and enthalpy:
u D u.p; #/
ˇ ˇ
@u @u ˇˇ @p @u ˇˇ @#
D C
@ @p ˇ# @ @# ˇp @
If we assume that p D constant, this results in

ˇ
@u @u ˇˇ @# @#
D cp
@ @# ˇp @ @
Since h D u C pv D f .p; #/, the following applies where % D constant and

p D constant:
ˇ ˇ ˇ ˇ
@h ˇˇ @u ˇˇ @v ˇˇ @p ˇˇ
D C p C v
@# ˇp @# ˇp @# ˇp @# ˇp
„ƒ‚… „ƒ‚…
D0 D0
ˇ ˇ ˇ
@h @h ˇˇ @p @h ˇˇ @# @h ˇˇ @# @#
D ˇ C ˇ D ˇ D cp
@x @p # @x @# p @x @# p @x @x
„ ƒ‚ …
D0
This, together with Eq. (7.108) results in the following for Eq. (7.109):

@# @# mP mP Uin
cp D cp C ˛in;stat 1 C a .#R #/ (7.110)
@ @x AM mP stat AM
In the steady-state, Eq. (7.110) is transformed into
d#stat mP stat Uin

0 D cp C ˛in;stat .#R #/stat (7.111)
dx AM AM
@#
Now we switch to deviations from the steady-state (# D #stat C #, etc., D
@
@ #
, etc.) and linearize Eq. (7.110). Equation (7.111) is subtracted from
@
Eq. (7.110).

@ # cp @# d#stat Uin
cp D mP mP stat C ˛in;stat
@ AM @x dx AM
" #
mP
1Ca .#R #/ .#R #/stat
mP stat

@ # @# d#stat
AM cp D AM cp w wstat C ˛in;stat Uin
@ @x dx
"
mP mP
a .#R #/stat C 1 C a
mP stat mP stat
#
. #R #/

AM cp @ # AM cp @#stat @ #
D wstat C wstat
˛in;stat Uin @ ˛in;stat Uin @x @x

@ # d#stat d#stat
C w C w wstat
„@xƒ‚ … dx dx
0
mP
Ca .#R #/stat C . #R #/
mP stat
mP
Ca . #R #/
mP stat
„ ƒ‚ …
0
mP #R # AM cp 1
a C D
mP stat .#R #/stat ˛in;stat Uin .#R #/stat

@ # @ # d#stat
C wstat C w (7.112)
@ @x dx
and with the transformed Eq. (7.111) for
@#stat d#stat ˛in;stat Uin .#R #/stat

D D
@x dx AM cp wstat
we obtain the energy conservation law of the medium from Eq. (7.112)

1 AM cp @ # @ # mP
C wstat D .a 1/
.#R #/stat ˛in;stat Uin @ @x mP stat
(7.113)
#R #
C
.#R #/stat
4. Energy balance of the tube wall (assuming (axially) infinitesimally small and
(radially) infinitely large levels of heat conduction, i.e., the external and internal
temperatures of the tube are equally high)
d#R
qPa Ua dx qPin Uin dx D AR dx R cR
d
The above equation transformed with Eq. (7.108) results in

mP @#R
qPa Ua ˛in;stat 1 C a .#R #/ Uin D AR R cR (7.114)
mP stat @
In the steady-state, Eq. (7.114) is transformed into
0 D qPa;stat Ua ˛in;stat .#R #/stat Uin (7.115)

@ @
If Eq. (7.115) is subtracted from Eq. (7.114) D this results in:
@ @
" #
mP
qPa Ua ˛in;stat Uin 1 C a .#R #/ .#R #/stat D
mP stat
@ #R
AR R cR
@
If the above equation is divided by qPa;stat Ua D ˛i;stat .#R #/stat Uin
(Eq. (7.115)), we obtain the energy balance of the tube wall
AR R cR 1 @ #R
D
˛in;stat Uin .#R #/stat @

qPa mP .#R #/
D 1Ca C1D
qPa;stat mP stat .#R #/stat

qPa mP #R #
D 1Ca 1C C1D
qPa mP #R # mP #R #
D 1a a C1 (7.116)
qPa;stat mP stat .#R #/stat mP .#R #/stat
„ stat ƒ‚ …
0
By using Eqs. (7.113) and (7.116), we have now found the differential equations
for the energy balance of the flowing medium and of the tube wall.
For simplification purposes, time and location coordinates are made dimension-
less and the time constants R (tube storage time), D (medium (steam) storage time),
t (dead time), and the dimensionless shape coefficient D are inserted with the
following result:
AR R cR l mR c R l lAM m
R D D I t D D D
˛in;stat Uin l ˛in;stat AO;in w mP mP
AM cp l mcp t ˛in;stat AO;in
D D D I D D D
˛in;stat Uin l ˛in;stat AO;in D P p
mc
x
x D I D (7.117)
l R
We now obtain the following differential equation system from Eqs. (7.113) and
(7.116), after normalization and with the time constant and the shape coefficient
inserted:
• Energy balance of the medium

1 1 t @ # @ # mP #R #
C D .a 1/ C (7.118)
.#R #/stat D R @ @x mP stat .#R #/stat
• Energy balance of the tube wall

qPa mP #R # 1 @ #R
a D (7.119)
qPa;stat mP stat .#R #/stat .#R #/stat @
In order to solve the normalized differential equations, the two Eqs. (7.118) and
(7.119) are twice subjected to a Laplace transformation (temporal and local). First
the temporal Laplace transformation is applied to transform the energy balance of
the medium:
" #
1 1 t @ #
s L f #g # D0 C L
.#R #/stat D R „ ƒ‚ … @x
D0
h i
mP 1
D.a 1/L C L f #R g L f #g
mP stat .#R #/stat
Then the Laplace transformation is again used to transform the energy conserva-
tion law of the medium locally:

1 1 t
s L Lx f #g C sx L Lx f #g L f #;xD0 g
.#R #/stat D R
h i
mP 1
D.a 1/L Lx C L Lx f #R g L Lx f #g
mP stat .#R #/stat
(7.120)
The energy balance of the tube wall is also Laplace-transformed twice -

temporally and locally:
h
qPa mP 1
L Lx aL Lx L Lx f #R g
i
L Lx f #g
1 1
D s L Lx f #R g #j D0
.#R #/stat „ ƒ‚ … 1 C s
D0
" #
qPa mP 1
L Lx aL Lx C L Lx f #g
1
D L Lx f #R g (7.121)
.#R #/stat
If we insert Eq. (7.121) in Eq. (7.120), thus eliminating L Lx f #R g, we then
obtain the following equations—but with the prerequisite that qPa and mP are
constant with respect to x or x (step at x D x D 0):

qPa 1 qPa
L Lx D L
qPa;stat sx qPa;stat
or

mP 1 mP
L Lx D L
mP stat sx mP stat
n o
L qP a;stat
qPa
L Lx f #g .1 C s /sx

D C
.#R #/stat t 1 1
C s C sx
D R 1 C s D

as 1 mP L f #;xD0 g
1 L C
1 C s sx mP stat D .#R #/stat
C (7.122)
t 1 1
C s C sx
D R 1 C s D
Through inverse transformation with respect to x , we now obtain different

transfer functions, depending on which variable is assumed to be constant and which
is assumed to be variable.
• The transfer function of the outlet temperature (with a change in the inlet
temperature, with a constant mass flow and with a constant level of heating)
9
qPa 0> >
=
mP 0 inserted into Eq. (7.122) results in
>
>
;
# ;x D0 6D 0
L f # ;x D0 g

L Lx f #g D (7.123)
t D
C s C sx
R 1 C s
Through inverse transformation with respect to x , we now obtain (as per

Doetsch (1961))
2 3
L f #g 6 1 7
D L1 6 7
x 4 5
L f # ;x D0 g t D
C s C sx
R 1 C s

t D
C s x
D e R 1 C s
and for x D 1, i.e., x D l

t D
L f # ;xDl g C s
De R 1 C s (7.124)
L f # ;x D0 g
• Transfer function of the outlet temperature (with a change in the mass flow, at a
constant inlet temperature and with a constant level of heating)
9
qPa 0>>
=
mP 6D 0 inserted into Eq. (7.122) results in (7.125)
>
>
;
# ;x D0 0

as 1 mP
D 1 L
L Lx f #g 1 C s sx mP stat
D (7.126)
.#R #/stat t D
C s C sx
R 1 C s
Since we made uniform heating over the tube length l a prerequisite, the
following applies with constant physical characteristics (also a prerequisite)
d#stat d#stat
D constant and l D .#out #inl /stat
dx dx
Inserted into Eq. (7.111), we obtain
.#out #inl /stat mP stat Uin

cp D ˛in;stat .#R #/stat
l AM AM
.#out #inl /stat ˛in;stat Uin l
D D D
.#R #/stat mP stat cp
When the above relationship is inserted into Eq. (7.126) to eliminate the
difference .#R #/stat , then followed by inverse transformation with respect to x
and with x D l, i.e., x D 1, as per Doetsch (1961), this results in the following:
2 3
L f #out g as 1
1
.#out #inl /stat 6 1 C s s 7
D L1 6 x 7
x 4 5
mP t D
L C s C sx
mP stat R 1 C s
2 3x D 1
t D
.a 1/s 1 C s
6 7
D
41 „ e R 1ƒ‚ C s
…5
t
.1 C s /s C s D Identical with Eq. (7.124)
R D
(7.127)
a D 1 can be used as an approximation.

• Transfer function of the outlet temperature with a change in the heating and with
a constant mass flow and inlet temperature
9
qPa 6D 0>>
=
mP 0 inserted into Eq. (7.122) results in
>
>
;
# ;x D0 0

1 1 qPa
D L
L Lx f #g 1 C s sx qPa;stat
D
.#R #/stat t D
C s C sx
R 1 C s
Equation (7.123) once again applies. Using this—and with an inverse transfor-
mation with respect to x —the result for x D l, i.e., x D 1 and for qPa Ua l D QP a
and qPa Ua l D QP a is as follows:
L f #out g L f #out g

.#R #/stat .#out #inl /stat
D P D
qPa Qa
L L
qPa;stat QP a
2 3x D 1
t D
1 C s
6 R 1 C s 7
D
41 „
e ƒ‚ …5
t
.1 C s /s C s D identical with Eq. (7.124)
R D
(7.128)
Equation (7.128), i.e., the transfer function of the outlet temperature with
a heating change and constant mass flow and inlet temperature is identical
to Eq. (7.127), apart from the algebraic sign—i.e. the transfer function with
a mass flow change, constant heating and a constant inlet temperature is the
same if a D 1. This becomes evident for the new steady-state condition after
a longer period of time—10 % more heating results in approximately 10 % more
heating temperature range .#out #inl /, while 10 % more mass flow results in
approximately 10 % less enthalpy rise.
Figure 7.14 shows the step responses which have been made dimensionless.
In the case of a simultaneous change in inlet temperature, mass flow, and heating,
these step responses can be superimposed. This means that even simple control
circuits (injections) can be studied.
In the case of superheaters, continuous dead time t 0 is generally very
small, so it can be disregarded. As a result of this, Eq. (7.128) (or, in similar
manner, Eq. (7.127)) is converted into:
L f #out g 0 s 1

.#out #inl /stat 1 @ D
D 1e 1 C s A (7.129)
QP a s D
L
QP a;stat
Solving the Equations
The program Matlab/Simulink, for instance, can be used for the derived transfer
functions in the calculation of step responses, etc. However, only real fractional,
rational transfer functions can be entered in Matlab/Simulink. The e function
contained in the transfer functions must therefore be approximated by means
of a series expansion (see Acklin and Läubli (1960)). This leads to a series of
PT1-transfer functions (see Eq. (7.130) and Fig. 7.13) with factors according a
Poisson-distribution. An advantage is given that the factors for higher elements
(values larger than D ) of the series run to zero. Here we again assume that t 0:

t D t s D
C s s D
e R 1 C s D„ R
e ƒ‚ 1 C s D eD e 1 C s
…e
1
2 3 !
D 1 D 1 D
DeD 1 C C C C ::: (7.130)
1 C s 2Š 1 C s 3Š 1 C s
In Fig. 7.13, the Matlab/Simulink circuit diagram shows the calculation of the
step responses of the outlet temperature with a (step) change in inlet temperature,
inlet mass flow, or in heating. This schematic flow diagram can also be used for
calculations when input signals other than a unit step are present—and the output
Unit step
Step response of the

outlet temperature with
a change in the inlet
temperature
t a change in the inlet
( )
* * * mass flow
a change in the heating
Fig. 7.13 Matlab/Simulink circuit diagram for the step responses of the outlet temperature due to
a (step) change in inlet temperature, inlet mass flow, or heating
signals due to changes in inlet temperature, inlet mass flow, and heating can be
superimposed.
Figure 7.14 shows the three families of step responses, calculated using Mat-
lab/Simulink. In this case, 30 PT1 elements were used to enable the exact rep-
resentation of the curves, even at high D values. The long dashed lines are step
responses to an increase in heating; the short dashed lines are step responses to an
increase in mass flow; and the solid thick lines are step responses to an increase in
inlet temperature. The parameter D for the three sets of curves (from left to right)
always has the same values here, viz., 0.5; 1; 2; 3; 4; 5; 6.3; 8; 10; 12.5; 16, and 20.
Example: Superheater Unit Step Function
To calculate superheater unit step function behavior, we must know the following
data:
Load-independent data:
AO;in D 1650m2 Inner surface

V D 11m3 Inner volume
mR D 95500kg Steel mass of the tubes
Qa
Step response to
Q a,stat
Step response to
m
m stat
inl
Step response to
out inl stat
1.0
0.8
0.6
0.4
0.2
inl stat
0.0
out
-0.2
out
-0.4
-0.6
= 0.5 1 2 3 4
D
5 6.3 8 10 12.5 16 20
-0.8
-1.0
0 2 4 6 8 10 12 14 16 18 20
Fig. 7.14 Unit step responses of the normalized outlet temperature with a change in the inlet mass
flow, the heating, and the inlet temperature over the normalized time
Load-dependent data:
W
˛in D 6200 Inner heat transfer coefficient
m2 K
J
cp D 3600 Average spec. heat capacity
kg K
Zm
1
Averaging: cp D cp dm (7.131)
m
0
cR D 650 kgK
J
Average specific heat of the steel mass
ZmR
1
Averaging: cR D cR dmR (7.132)
mR
0
mP D 480 kg=s Steam flow

v D 0:01462 m3 =kg Average specific volume of the steam
ZV
1 1 1
Averaging: D dv (7.133)
v V v
0
So D , R , and t (which suffice for a description) can now be calculated as per

Eq. (7.117):
D D 5:92 R D 6:07 s t D 1:57 s
The heat balance of the pipe wall, the heat balance of the flowing medium,
and the heat transfer equation have been established in the above section. The
transfer functions and step responses of the outlet temperature were then calculated,
with disturbances in the inlet temperature, the heating, and the mass flow. The
simplifying assumptions are: constancy of the physical properties and geometrical
dimensions, incompressibility, disregard for heat conduction in the axial direction,
and the assumption of 1-sized thermal conductivity in the radial direction for the
pipe material and the working medium. In addition to the exact solutions, a very
good approximation for the transfer functions was specified—without dead time,
which in any case is usually negligibly small for a superheater.
Here the description of a superheater is reduced to the two (load-dependent)
constants D and TR and a dead time Tt (if it does have to be taken into account).
Studies have shown that when D > 4, the behavior of the output temperature with
heating and mass flow changes is approximately identical, apart from the algebraic
sign. An increase in heating causes a rise in the outlet temperature and a rise in the
mass flow results in a reduction in the outlet temperature.
QP SH mP #

QP SH0 mP 0 #0
can therefore be used as a common input variable (as per Eq. (7.106)).
Transfer Behavior of the Furnace (Time Delay of Heat Release of Firing

System)
The transfer behavior of the furnace describes the behavior of the heat release of
firing system with a change in the power command. This process is so complex that
we generally resort to using the measurement values of similar furnaces. VDI 3501
to VDI 3506 provide a relevant overview, for instance. Accurate data is especially
necessary for “slow firing” (Schneider 1958, 1960; Schneider and Spliethoff 1962;
Focke 1972; Michelfelder et al. 1974).
In order to simulate this, a proportional transfer behavior with a nth order delay is
assumed for the sake of simplicity. Here n is selected in such a way that the measured
values can be approximated to a sufficient degree of accuracy (Strejc 1960). The sum
of the time constants is TF . The percentage heat absorption of the heating surfaces
changes depending on the load. This can—if necessary—be addressed by a load-
dependent proportionality factor for the individual heating surfaces. The factor can
be obtained from part-load calculations.
Mass Flow Through a Valve or a Turbine in the Case of a Supercritical

Pressure Drop
The speed of sound occurs in a valve cross-section A subjected to a supercritical

pressure drop. Friction and contraction are addressed by the correction factor ˛A
(coefficient of discharge).
mP D ˛A %A c A (7.134)
The isentropic speed of sound c for ideal gases is

r p
p
cD D RT (7.135)

i.e., provided that the superheated steam can be considered as an ideal gas, its
speed of sound is only dependent on the absolute temperature; the effect of pressure
is negligible.
Assuming that the temperature in the valve cross-section A does not change too
much (isothermal change of state), the following therefore applies for Eq. (7.134):
A A A vA0
mP D mP 0 D mP 0 (7.136)
A0 A0 A0 vA
A vA0
Instead of the relationships or in the valve cross-section A, the
A0 vA
v0
relationships or ahead of the valve are used. This means that the following
0 v
assumptions must be made:
• constant polytropic exponents npol of the inflow to the valve
n n n
pA0 vApol
0
D p0 v0 pol I pA vApol D pv npol (7.137)
• and approximate equality of the pressure ratios

ˇ ˇ
pA ˇˇ pA0 ˇˇ
(7.138)
p ˇcrit p0 ˇcrit
The following can be derived from the above:

A v0 vA
D D D 0 (7.139)
A0 0 v vA
Inserting Eq. (7.139) into Eq. (7.136), we now obtain
A A v0
mP D mP 0 D mP 0 (7.140)
A0 0 A0 v
As assumed above, if the temperature remains approximately constant (isother-

mal change of state), then pv D constant applies—and Eq. (7.140) can be thus
transformed into
A p
mP D mP 0 (7.141)
A0 p 0
Linearized with the Taylor series expansion for small deviations from the initial
state, the result is
mP A p
D C (7.142)
m0 A0 p0
Equations (7.141) and (7.142) can also be used for turbines (at least in the upper
load range) with a good degree of accuracy, as per the cone of steam weights in
Stodola (1922).
Turbines and Generators
The performance of a steam turbine is expressed by
PST D mP ST hST mech;compl (7.143)
where ST represents the HP, IP, and LP turbine. If electrical efficiency is el;compl ,
the electric output of the generator is
X
Pel;G D mP STi hSTi mech;compl el;compl (7.144)
i
In large systems, mech;compl and el;compl are almost close to 1.

In the case of load changes, the performance of the high-pressure turbine
responds very quickly to changes in the HP steam flow, so the assumption of a
simple P transfer behavior with a 1st order delay will usually be accurate enough.
As regards the delay, only the turbine valve adjustment and media-side storage
processes in the turbine are relevant, thanks to the virtually constant speed of 50 Hz
(3000 rpm).
The steam for the IP and LP turbines is further delayed by the reheaters; and
this can also be modeled by a PT1 behavior or, more specifically, by modeling the
storage behavior of the reheater.
Reheater
Simple Approximation
If we disregard the temperature changes in the reheater, the retarding effect of

the reheater at load-proportional reheater pressure change (storage operations
in accordance with the natural sliding-pressure) can be easily addressed by a
corresponding IP and LP turbine-generator delay time.
Model with Simulation of the Temperature and Pressure Changes
If temperature and pressure changes in the reheater are also to be studied at the
same time, this can be done simplistically as follows (analog with Leithner (1974)
or in accordance with the model for segments with the considered compressible
fluid described at the beginning of this section. Adapted, however, to the reheaters
(instead of being used for the evaporator)):
• Temperature changes are determined with the help of the D model, as in the
case of the HP superheaters. The average value of the inlet and outlet mass flow
is used as the mass flow.
• The calculation of pressure changes requires the modeling of the storage
behavior. The above changes in temperature have almost no influence on pressure
changes. In order to simulate the storage behavior, the reheater can be divided
into one or more friction-free segments with corresponding inner volumes. The
respective frictional pressure drop can be concentrated in a fictitions throttle at
the end of the segment.
In this case, the mass flow into the first segment is expressed by the HP steam
flow (minus the HP bled steam flow) and the mass flow from the last segment is
given by the IP turbine valve equation.
The mass flows between the segments are calculated from the pressure loss
equation of the throttle (the concentrated frictional pressure loss at the end of the
segment), with the storage pressures of the segments ahead of and behind the throttle
(see Leithner (1974)).
Regulators and Controls
The regulators generally used are combinations of proportional, integral, and

differential transfer elements with (possibly negligibly small) time delays and feed
foreward signals.
Step-by-step controllers with different criteria in the form of PLC—
Programmable Logic Controllers—are often used as controllers. In modern plants,
however, more complicated regulatory mechanisms and controls are also used. In
Herzog and Läubli (1987), for example, a temperature-injection control is described
as being a system of observers (with the D model as an observer)—and in Albert
(1998) and Kempin et al. (2005), the same applies to the fuzzy control of a garbage-
fueled power plant and neuro-fuzzy systems.
Electrical Network
The electrical network has two types of consumers: Ohmic consumers, whose
power requirements are independent of the frequency and consumers such as
electric motors, the power requirement of which is frequency-dependent. Ohmic
consumers do not contribute to the self-stabilization of the frequency. Consumers
with frequency-dependent power requirements stabilize the electrical grid by
absorbing less power when the frequency decreases and (vice-versa) absorbing more
power when the frequency increases. The rotors generate and store the rotational
energy. In a narrow power range (too-large deviations lead to network failure),
the transfer behavior between a power deficit or excess of power (the difference
between the power stored in the network and the “spent” power) and the frequency
change in the network can therefore be described by a PT1 behavior (proportional
behavior with a 1st order delay). Proportionality factors and delay time result from
the consumer and network structures.
Examples of the Use of Simplified, Transient Power Plant Simulation with

Analytical Models
Estimation of Pressure and Temperature Deviations with Different Load

Changes, Incidents, and Startup/Shutdown Procedures—Influence of the Type
of Power Control and Delivery of Guarantees for New Power Plants
Simplified, transient power plant simulations are particularly suitable for the
tendering stage (i.e., well before the power plant is constructed in detail and before
a detailed power plant simulation is even possible, with the experience-based data
known at this stage, like estimated volumes, masses, surfaces, etc., from which time
constants, etc., can be derived) to carry out transient simulations of load changes and
to check whether or not the load changes necessary for the frequency maintenance
and the stabilization of an electrical network as per (UCPTE 1990, 1995), or the
load changes according to specific customer requirements are even possible in an
industrial power plant without an unacceptable lifetime consumption, especially in
the thick-walled components and combustion chamber walls of the boiler and the
turbine.
Nevertheless a minimum of information is needed, e.g. which power source is
used:
• hard coal, lignite, oil, natural gas, waste, biomass, biogas, etc.
• geothermal energy, solar energy, nuclear heat source
and which combustion type (especially significant for solid fuels) will be
applied:
• grate firing
• fluidized bed combustion (steady-state, circulating)
• pulverized-coal firing with different types of mills and different drying methods
(tube mills, bowl mills, beater-wheel mills, etc.) and direct or indirect blowing-in
• oil or gas firing
and which evaporator operating type will be used:
• natural circulation (with vertically tubed combustion chamber walls)
• forced circulation (with vertically tubed combustion chamber walls)
• once-through circulation with full-load or part-load circulation (vertically tubed
(or with steadily ascending, tubed) combustion chamber walls)
and which power control will be provided:
• fixed-pressure operation
• natural sliding-pressure operation
• controlled sliding-pressure operation
• initial pressure operation with or without disturbance-variable compensations
and which boiler construction type will be used:
• box type boiler
• cube type boiler
• multi-pass boiler
• two-pass boiler
• single-pass boiler.
This is most often found in the form of guaranteed, penalized pressure, and
temperature-deviations of the live steam- and of the reheater steam flow—with
(too) intensively simplified contractual agreements, which often lead to demands
unnecessary to meet the real goal, i.e. a certain permissible life consumption.
Figure 7.15 shows a schematic diagram of a simplified, transient power plant
model (fixed-pressure operation) with greatly simplified electrical network and
network frequency control.
fel Electr. network

P fel f el
P0 fel Frequency
output
controller PID A Turbv
PG PG m A Turbv,0
P0 Turbine + Generator m0
Consumer power Pverb + P0 1 +
requirements P0 +
p
p
0
m p Inverse pressure
HP p
m0 HP storage behavior
p p
0 0 p HP
Pressure p
0
Furnace
PF p p
controller PID HP HP
p p
P0 0 0
PF,set 1
Sat = f(p)
P0 PF,ist
Time delay of Thermal pressure PF,ist
P0 p Sat
heat release of change P0
firing system
m Sat
m0 Superheater Superheater
D- model D- model
TM TM TM TM
P P
Temperature- Temperature-
injection injection
controller PID controller PID
Injection 2 Injection 1
Fig. 7.15 Simplified, transient power plant model (fixed-pressure operation) with simplified
electrical network model (TM = temperature measurement), see also Leithner and Linzer (1975)
and Allard et al. (1970b)
Figure 7.16 shows the simulation circuit diagram (which can be used for,
e.g., MATLAB/Simulink) of a simplified, transient power plant model with fixed-
pressure operation, or with natural or controlled sliding-pressure operation.
Figures 7.17, 7.18, 7.19 show simulation results for different fuels, evaporator
operating modes, and power controls. As is to be expected, oil or gas-fired
power plants—also in fixed-pressure operation—evince much smaller deviations in
power, pressure and temperature, etc., than coal-fired plants with controlled sliding-
pressure operation—and once-through boilers show smaller deviations than natural
circulation boilers.
Using a similar model, different boilers with various evaporator operating modes
and fired with hard coal, brown coal, oil, or gas were simulated with different power
controls—the results, in the form of power, pressure and temperature deviations,
etc., were listed in a table comparing them to one another (Strauß and Baumgartner
1985).
The description of incidents or startup and shutdown procedures is actually
beyond the capabilities of these highly simplified (linearized) models. However, it
is possible to use similar, load range-dependent and simplified (linearized) models
to estimate these procedures; the accuracy of these, however, is of course limited.
PID turbine governor
Power command Power command Power command
Controlled
Constant sliding-
pressure Natural sliding-pressure pressure
HP turbine HP turbine HP turbine
Turbinenventil
IP-LP- IP-LP- IP-LP-

turbine turbine turbine
Storage
Virtual steam generation Virtual steam generation Storage Virtual steam generation
Storage
7.3 Transient Power Plant Simulation
Fire Fire HP-pressure Fire

retardation retardation retardation
PID - PID - pressure

PID pressure power (power)
F ir e furnace capacity furnace capacity
Regulator controller controller
Mass flow change and Fire change
Pipeline
Pipeline P injection Pipeline

Superheater ( D= 12) controller with
measurement Superheater ( D= 8)
delay and
injection delay
Factor
Initial value
Measurement delay
Integrator
PI injection controller injection supply PI injection controller
Summator
Fig. 7.16 Simplified, transient power plant model—simulation circuit diagram, see also Allard et al. (1970b) and Leithner and Linzer (1975)
663
80
[%]
[K]
4
60
1
2
40
3
1 Change in the power set point [%]
2 Change in the live steam flow [%]
3 Change in the live steam pressure [%]
20
4 Fuel command [%]
5 Change in the live steam temperature [°C]
5
0
-20
0 360 720 1080 1440
[s]
Fig. 7.17 Load change between 40 and 100 %. Coal-fired once-through boiler with superimposed
circulation at part load and in controlled sliding-pressure operation (Leithner 1983a)
80
[%]
[K]
60
5
1
1 Change in the power set-point [%]
40 2 Change in the live steam flow [%]
2 3 Change in the live steam pressure [%]
4 4 Change in the generator's active power [%]
20 5 Change in the fuel command [%]
15 15 Change in the reheater temperature [°C]
0 13
3
-20
0 360 720 1080 1440
[s]
Fig. 7.18 Behavior of the boiler with a 6-min, 50–100 % load set-point change (oil/gas, fixed
pressure, once-through boiler with part-load circulation) (Leithner 1983a)
The Arrangement, Design, and Activation of Safety Valves
Since the load range usually does not change much during the activation of a safety
valve, the simulation of these procedures is possible using simplified, transient
power plant models or boiler models.
The following problem is described in Leithner (1974): According to the
Australian rules, safety valves must be installed on the drum (or in the absence
of a drum, after the first superheater) and at the inlet of the reheater. However, the
80
[%]
[K]
60
5
1
40 1 Change in the power set-point [%]
2 2 Change in the live steam flow [%]
3 Change in the live steam pressure [%]
4 4 Change in the generator's active power [%]
20 5 Change in the fuel command [%]
15 Change in the reheater temperature [°C]
0
3 13
15
-20
0 360 720 1080 1440
[s]
Fig. 7.19 Behavior of the boiler with a 50 % to 100 % load set-point change (oil/gas, fixed
pressure, and natural circulation)
issue here is how to enable prolonged operation via the HP and LP bypass stations,
without activating the above (actually redundant) safety valves, thereby preventing
the cooling of the heating surfaces.
In Bruß et al. (2000), a similar model is used to tackle the problem, involving
whether or not three from 4 over-sized safety valves would be sufficient to avoid an
inadmissible increase of pressure and temperature.
Pressure oscillations that occur during the opening and closing of safety valves—
and these can cause problems—cannot be predicted with these simplified models.
In cases with pressure oscillations, the momentum conservation law may not be
reduced to the pressure loss.
Permitted Load Change Monitoring Computer
The concept of a permitted load change monitoring computer is described in

Trautmann (1988). It is based on the inverse transfer function between the power
command and the steam temperature or the wall temperature difference in thick-
walled components, especially in the wet steam region (because of the relationship
between the boiling temperature and the pressure). The relationships between
pressure and output shown in Fig. 7.4 are used. This was the basic idea of the
German patent DE 3401948, the grant of which was, however, withdrawn due to
an objection in 1987. This type of permitted load change monitoring computer has
meanwhile been realized, as described in Kallina (1995) or Leibbrandt (2004). See
also Trautmann et al. (2000) and Chap. 8 monitoring, especially subchapter 8.6 as
well as Ahmed and Leithner (2010) and Ahmed et al. (2010).
7.3.3 Detailed Transient Power Plant Simulation
The simplified, transient power plant model is based on the model for boilers with a
section with a fluid considered as compressible and a section with a fluid considered
as incompressible, on the D model and on simple models for combustion, turbine
valves, etc., as described in the previous section. It therefore has all the weaknesses
of these models, i.e., the simplifications and the linearizations like constant physical
properties, etc.—and these can lead to significant errors, even with section-by-
section and load-dependent variation of the model factors. The level of detail is
also severely limited (this is, however, deliberate, in order to limit the number of
“integrators,” which used to be important when using an analog computer).
For the detailed power plant model—an approach which is in accordance with
the steady-state simulation (see Sect. 7.2) is chosen. Of course such a model delivers
much more detailed and precise informations, but vice versa also more detailed input
on, e.g., heating surface areas is needed for power plant simulations like this—so
this model can only be used when construction has been largely completed and such
information is known.
Simulation Objectives
In detailed, transient power plant simulations, we can simulate startup and shut-
down, emergencies, and of course the larger and smaller load changes (which can
also be calculated with simplified, transient models) in technical-energy plants—
and in particular carry out the simulations of gas and steam power plants with any
type of cycle, whereby usually more detailed modeling (or a more detailed study)
is required for the water vapor aspect than for the flue gas aspect. In addition to
verifying the guaranteed transient processes, the lifetime consumption, the layout,
the optimization, and the testing of regulatory instruments and controls, these power
plant models are also used for training simulators. Proposals to change the type of
cycle or construction of individual components are usually too late or they must be
limited to the vital tasks and details at hand.
Assemblies or components found in power plants are, on the one hand, pumps,
preheaters, evaporators (natural circulation, forced circulation and once-through
circulation), superheaters, reheaters, valves, and turbines, and on the other, medium
storage components such as feedwater tanks and drums.
A power plant also has different hierarchies of control loops. The parameters of
individual components like the outlet temperatures of the superheaters must in some
cases be controlled. The mass flows and steam parameters ahead of the turbine must
also be controlled with respect to, e.g., sliding-pressure, constant pressure, and other
operation strategies (see Sect. 7.3.1).
The system is affected from the outside not only by the setting of the turbine
output or other set-point values, but also by a wide range of disturbances.
Individual components can be described sufficiently accurately without local
discretization, so ordinary differential equations (the so-called zero-dimensional,
transient models) are derived from balance equations containing local and temporal
derivatives or other equations (partial differential equations); see also Sect. 7.1.
If we consider these individual components in more detail, we see that they
have very different time constants, i.e., that the components react to external
changes at different rates. This behavior particularly depends on whether a lot
of mass and/or energy (with respect to the associated mass or energy flows) is
stored or released. Components with small changes in the stored mass and/or
energy react quickly and—in contrast to slow components—can be regarded as
being quasi-stationary, i.e., all the rate of change terms in the balance equations
(time derivatives) are disregarded and ordinary differential equations (without local
discretization) become algebraic equations.
So the result of the simplification is that the overall system of equations becomes
a differential-algebraic system of equations (DAE = Differential Algebraic Equation
system) (Brenan et al. 1995).
Components (Modules)
Quasi-Stationary Components
The following components can be acquired from the component library of the
steady-state power plant simulation (Sect. 7.2):
• Total energy/heat supply or removal
• Combustion chamber
• Mixing point of two flows
• Branching of a flow
• Water separator
• Steam turbine
• Gas turbine
• Pump
• Compressor and fan
• Throttle point
Transient Components
Only in rare cases can we also disregard the energy and mass storage of the
following components and thus use the steady-state models (if available) described
in Sect. 7.2:
• Water storage tank (feedwater tank, etc.)
• drum
• Compressed air receiver
• Heat exchanger
In general, these components must be transient and described as follows:
Water Storage Tank
Real components modeled as hydraulic accumulators are, e.g., feedwater tanks or

deaerators. They must be modeled as transient, because the mass content changes
and transient mass and energy balances apply. The hydrostatic pressure changes
correspond to the change in level; in feedwater tanks, the pressure changes result
from the changes in the saturation pressure. Most hydraulic accumulators are
adiabatic.
The storage mass mStg;0 , enthalpy hStg;0 in the steady-state case, and a pressure
difference p are given as constants.
In the steady-state case, the mass balance of the storage is reduced to an
equalization of the inflow and outflow. If all the components are included in a cycle
of steady-state mass balances, we will have one mass balance too many and the
system of equations will be over-determined—this is called an algebraic loop. This
is why a hydraulic accumulator (see Fig. 7.20) is necessary (in which the inflow and
outflow are not necessarily identical) to uncouple this loop.
Transient case:
dmStg
0D C mP 1 mP 2 (7.145)
d
dmStg uStg
0D C mP 1 h1 mP 2 h2 (7.146)
d
Fig. 7.20 The water storage

tank component m1,h1 mSp ,h Stg ,
uSp , Stg m2,h2
For simplicity, hStg and uStg are often equated with negligible error (has to be
proven).
0 D h2 C hStg (7.147)

0 D p1 C p2 C p (7.148)

0 D #Stg C f hStg ; p2 (7.149)
Steady-state case:
0 D mStg C mStg;0 (7.150)

0 D hStg hStg;0 (7.151)
0 D h1 h2 (7.152)
0 D h2 C hStg (7.153)
0 D p1 C p2 C p (7.154)

0 D #Stg C f hStg ; p2 (7.155)
Drum (Water Seperator Cyclone and Water Storage Vessel)
Drums are modeled as transient and adiabatic; the transient mass and energy
balances apply. The drum operates at sliding-pressure and is intended for the
separation of the saturated steam from the boiling water and for short-term storage,
in particular of boiling water. Drums are thick-walled components with good heat
transfer—and that is why the energy storage of the pipe wall must be taken into
account in the energy balance.
The drum has a cylindrical shape. For the geometric description of the drum
(Fig. 7.21), we need the volume Vdru , the inner surface Adru;in;O , and the drum cross-
section occupied by the boiling water Af ;dru (see Eqs. (6.95) and (6.96)). To model
Fig. 7.21 The drum

component (Water Seperator m3,h3
Cyclone and Water Storage
Vessel)
m1,h1 mdru ,hdru, Hdru
udru,vdru
m2,h2
m4,h4
the heat transfer between water, vapor and the drum wall and the heat storage in the
drum wall, we must know the (averaged) heat transfer coefficient ˛ (more precisely
divided into boiling water and saturated-steam zone) and the inner surface Adru;in;O ,
as well as the mass of the wall mWa and the spec. heat capacity of the wall cWa .
The inlet mass flow mP 1 is the outlet flow from the evaporator and the inlet mass
flow mP 2 is from the economizer. Assuming complete separation of the water-vapor
mixture, the mass flow mP 3 is pure saturated steam and is determined iteratively
by means of p3 D p and the subsequent components. Under this assumption,
the mass flow mP 4 is pure boiling water. In natural circulation steam generator the
mass flow m P 4 is the result of the natural circulation through the evaporator. In a
forced circulation steam generator the circulation pump determines the mass flow
mP 4 . During forced circulation operation e.g. during part load, a control loop, which
controls the filling level of the water in the drum Hdru , controls the mass flow mP 4 via
a valve after the pump. In any case the water level in the drum is finally controlled
by the feedwater.
The initial filling level of the drum is set with the constant Hdru;0 . At the point in
time 0, wall temperature and the temperature of the medium are equal.
Transient case:
mdru
0 D Vdru C (7.156)
.hdru ; pdru /
dmdru
0D C mP 1 C mP 2 mP 3 mP 4 (7.157)
d
dmdru udru
0D C mP 1 h1 C mP 2 h2 mP 3 h3 mP 4 h4 C QP (7.158)
d
For simplicity, udru and hdru are often equated (this is only exactly true of changes
in enthalpy or in the internal energy of ideal gases with isothermal state changes).
(
h00dru for h0dru < hdru < h00dru
0 D h3 C (7.159)
hdru for hdru h00dru or hdru h0dru
(
h0dru for h0dru < hdru < h00dru
0 D h4 C (7.160)
0 D p1 C p3 (7.161)
0 D p2 C p3 (7.162)
0 D p4 C p3 (7.163)
0 D pdru C p3 (7.164)
0 D #dru C f .hdru ; pdru / (7.165)
0 D QP C ˛Adru;in;O .#Wa #dru / (7.166)
d#Wa
0 D mWa cWa QP (7.167)
d
8
ˆ .1 xD /mdru
ˆ for h0dru hdru h00dru
<Hdru C 0 Af ;dru
ˆ
0D (7.168)
ˆ
ˆHdru for hdru > h00dru
:̂
Hdru C ddru;in for hdru < h0dru
The initial conditions still have to be supplemented in the equations—and we

still have to define the transitions involving the empty and the overflowing drum.
Steady-state case:
mdru
0 D Vdru C (7.169)
.hdru ; pdru /
0 D mP 1 C mP 2 mP 3 mP 4 (7.170)
(
h00 for h0dru < hdru < h00dru
0 D h3 C dru (7.171)
(
h0dru for h0dru < h2 < h00dru
0 D h4 C (7.172)
0 D p1 C p3 (7.173)
0 D p2 C p3 (7.174)
0 D p4 C p3 (7.175)
0 D pdru C p3 (7.176)
0 D #dru C f .hdru ; pdru / (7.177)
0 D QP (7.178)
0 D #Wa C #dru (7.179)
The drum water level remains constant. The equation for the drum water level
corresponds to Eq. (7.168).
Compressed Air Storage with a Constant Volume Nielsen (2008)
One example of a compressed air storage is the CAES (Compressed Air Energy
Storage) plant in Huntorf.1
1
Huntorf is the site of the world’s first CAES power plant, which went into operation in 1978. The
plant, operated by the E.ON Power Plant Company, was originally built to power the surrounding
nuclear power plants in case of failure of the electrical network.
Fig. 7.22 The compressed

air storage component m1,h1 m2,h2
env mStg,uStg
QWa,env QAir,Wa
A compressed air storage is modeled as a zero-dimensional, transient storage

component at a constant volume (see Fig. 7.22). Gas can be stored in the storage unit
while storage pressure is increased. The transient energy and mass balance equations
apply. In a first approximation, the pressure in the storage unit is calculated using
the ideal gas law. Depending on the storage procedure, the inlet or outlet pressure
is determined by means of the storage pressure and the pressure losses occurring in
the pipe. The environment of the receiver is modeled at a constant temperature #env ,
while the heat transfer is modeled by means of free convection on a plate.
In order to decouple the direct transfer of heat between the environment with
a constant temperature and the storage medium, a thermal storage layer is used,
modeled as a stirred tank. The storage geometry—assumed to be a simplified, ideal
cylinder—is calculated in the component. The sometimes highly fissured cavern
wall is taken into account with a surface enlargement factor. The incoming and
outgoing mass flows are given for the desired storage process. The temperature
#2 is always calculated—it corresponds to the temperature of the storage medium
described by the mass mStg , pressure pStg , temperature #Stg , volume VStg , etc.
(Nielsen 2008).
Transient case:
dmStg
0D C mP 1 mP 2 (7.180)
d
dmStg uStg
0D C mP 1 h1 mP 2 h2 QP Air;Wa (7.181)
d
d#Wa
0 D mWa cWa C QP Air;Wa QP Wa;env (7.182)
d
0 D pStg VStg C R TStg mStg (7.183)
1
0 D p1 C pStg 1 gH C w1 2 . 1/ for mP 2 D 0 (7.184)
2
2 2
0 D p2 C pStg 2 gH w2 . C 1/ for mP 1 D 0 (7.185)
2
0 D QP Air;Wa C ˛ A.#Stg #Wa / (7.186)

0 D QP Wa;env C k A.#Wa #env / (7.187)
0 D #2 C #Stg (7.188)
0 D #Stg f .uStg ; pStg / (7.189)
Steady-state case:
0 D mStg C mStg;0 (7.190)

0 D mStg uStg C mStg uStg;0 (7.191)
0 D #Wa C #Wa;0 (7.192)
0 D pStg VStg C R TStg mStg (7.193)
0 D p1 C pStg Stg gH (7.194)
0 D p2 C pStg Stg gH (7.195)
0 D QP Air;Wa (7.196)
0 D QP Wa;env (7.197)
0 D #2 C #Stg (7.198)
0 D #Stg f .uStg ; pStg / (7.199)
Heat Exchanger (Zindler 2007)
The structure of a discretized heating surface in the counterflow is shown in

Fig. 7.23.
A volume element (by way of example) always has a horizontal pipe going right
to the elbow. The gas and water vapor sides are coupled via the heat flows through
the tube walls. On the gas side, we distinguish between the heat flows from the flue
gas to the pipe wall QP g;Wa (sum of convection and thermal radiation), the loss of heat
flow of the gas QP g;loss , and the radiant heat flow from an optional flame-radiation
zone of a combustion chamber or of a larger intermediate zone to the tube wall
QP rad;Wa . The heat flow QP Wa;D is transferred by conduction through the tube wall to
the working fluid. We disregard any heat conduction in the tube wall in the direction
of flow.
We can therefore distinguish between three simulation or balancing areas; the
descriptions for the case of a heating surface in a boiler are listed in parentheses:
• heat-delivering fluid (flue gas)
• heat exchanger wall (tube wall)
• heat-absorbing fluid (water, steam, or water-steam mixture).
Fig. 7.23 Model of the Exhaust-gas duct

discretized heating surface
Volume element
Water vapor
Qrad,Wa Tube bundle
QWa,D
Qg,loss
Qg,Wa
Gas Gas
Tube cross-section in
the volume element
Table 7.7 Balance and transport equations used for the heat transfer model in a boiler
Flue gas Tube wall Water-steam
Mass balance One- One-
dimensional, dimensional,
incompressible, – compressible,
(without storage transient
term) quasi-
stationary
Energy balance One- One-dimensional, One-
dimensional, transient, with average dimensional,
storage term temperature of the tube compressible,
disregarded, wall transient
quasi-stationary
Momentum bal- One-dimensional One-
ance reduced to loss dimensional,
of pressure, – compressible,
quasi-stationary transient
Heat transport From the flue gas to the tube wall From the tube wall to the
equation water-steam flow
In the case of static solid bodies, the use of the mass and momentum balances is
unnecessary, so only the energy balance has to be solved for the tube wall.
In the case of incompressible flows (a gas flow can be regarded as incompressible
up to roughly 1/3 of the speed of sound), the mass balance is greatly simplified
because the storage term is omitted. In the case of the energy balance, the storage
term can also be disregarded under certain circumstances and the momentum
balance can be reduced to the pressure loss equation. However, pressure oscillations
are then no longer predictable—so a flow like this is regarded as being quasi-
stationary. Table 7.7 lists the equations to be used for the three balancing areas.
The water vapor side is modeled as a single-tube model using the transient
momentum, mass, and energy balances, as shown in Chap. 2.
@w @w2 @p
0D C S.; d; w; l; : : : / (7.200)
@ @x @x
@ @w
0D C (7.201)
@ @x
@h @hw
0D C S.QP Wa;D / (7.202)
@ @x
The pressure loss equations (simplified momentum balance) and the mass and
energy balances of the flue gas side are as follows:
dp l 2
0D Fric w (7.203)
dx dhyd 2
dmP
0D (7.204)
dx
P
dmh dQP g;Wa dQP g;loss
0D (7.205)
dx dx dx
The heat flow QP g;Wa , which is a function of flue gas temperature, consists of a
convective component and a radiation component. The energy balance equation of
the tube wall is as follows:
d#Wa
0 D cWa mWa C QP g;Wa C QP rad;Wa QP Wa;D (7.206)
d
Here heat conduction takes place in the tube (as assumed in Walter (2001)),
but perpendicular to the tube axis. The Nusselt correlations of the heat transfer
coefficients for the heat transport equation of the type.
0 D QP C ˛ A # (7.207)
can be found in Chap. 2.

An analytical solution of these balance equations (compared to Sect. 7.3.2) is
no longer possible. In order to be solved, the balances are therefore discretized,
by integrating them over a finite volume and a period of time. In the case of a
heated tube flow with steam, water or a steam-water mixture, the balance equations
are difficult to solve due to the strong density, velocity, and pressure changes of
the working fluid. The momentum and mass balances are coupled by pressure
and velocity—they must always be solved together. To improve convergence, there
are a number of different methods for coupling the momentum balance and the
mass balance. The coupling method used by Zindler (2007) is called SIMPLER
Fig. 7.24 The measuring

point component Si
m1 m2
Q
(Semi-Implicit Method for Pressure Linked Equations Revised) and was published
together with the discretization of Patankar (1980) based on Caretto et al. (1972),
Spalding and Patankar (1972b) and Patankar (1975)—it is explained in Sect. 3.5.3
and described in detail in Zindler (2007).
Controllers, Regulatory Devices, and Logical Components
The following control-specific and logical components are also important for
transient procedures.
Measuring Point
A measuring point (Fig. 7.24) receives a measured value of a quality such as pressure
or enthalpy within a medium flow m, P converts it into a signal and outputs the
signal to a processing unit (which is often a controller). Usual measuring values
are pressure, temperature (or enthalpy), and mass flow. The state variables of the
measured mass flow mP 1 or mP 2 remain unchanged by the measurement.
0 D mP 1 C mP 2 (7.208)
0 D mP 1 h1 C mP 2 h2 (7.209)
0 D p1 C p2 (7.210)
0 D Si C Œp1 _ h1 _ mP 1 (7.211)
The Formation of Sums and Differences
The formation of sums and differences is a control-specific component (Fig. 7.25)

used to add or subtract the signals yinl;1 and yinl;2 . The result is yout . The main use
here is the comparison of set-point values and the returned actual values of a control
loop. The algebraic signs of the input signals must be set as parameters.
Fig. 7.25 The formation of

sums and differences yinl,1 ± yout
±
yinl,2
Fig. 7.26 Gain, multiplicator
yinl yout
KP
Fig. 7.27 Controller

yinl yout
0 D yout ˙ yinl;1 ˙ yinl;2 (7.212)
Gain
The gain (Fig. 7.26) is a control-specific component used to strengthen the signal
yinl by a factor of KP . A P controller, for example, is a gain. The result is yout .
0 D yout C KP yinl (7.213)
Controller
According to Lutz and Wendt (2002), the controller (see Fig. 7.27) is mostly
designed as a parallel PID controller. Here the amplification factor is KP , the
derivative time is Tdt , and the reset time is Tit . Since the differential equation of
the controller is a differential equation of the 2nd order, this must be transferred
to the state space representation, i.e., two differential equations of the 1st order, by
substitution. To obtain the PD or PI controller, Tit ! 1 or Tdt D 0 can be specified.
Equation of a parallel PID controller:

Z
1 dyinl
0 D yout C KP yinl C yinl d C Tdt (7.214)
Tit d
ODE of 2nd order transformed into 2 ODEs of the 1st order:
0 D yPinl;1 C yinl;2 (7.215)

1
0 D yPout C KP yPinl;1 C yinl;1 C Tdt yPinl;2 (7.216)
Tit
dyinl;1
Steady-state case d D yPinl;1 D yinl;1 D 0 :
0 D yinl;2 (7.217)
0 D yout C KI (7.218)
In the steady-state case, the inlet variable is yinl;1 D 0. The constant of integration
KI then determines the outlet value yout , which in turn corresponds to the output
value of the integrator at the time at which yinl;1 became zero.
Limited PID and PI controllers are often used in outlets alongside standard PID
controllers in today’s power plant technology. The boundaries yout;min and yout;max
stabilize the real power plant process. From a mathematical standpoint, however,
this is a discontinuity point and thus deviations from linear behavior occur. These
limitations must be given separate treatment, even in numerical calculations. The
transient controller equation is, e.g.,
Z
Kp
0 D yout C Kp yinl C kb yinl d (7.219)
Tit
where kb is a Boolean number, for which the following applies:
kb D 1 für yout;min yout yout;max

kb D 0 für yout > yout;max ^ yinl > 0 _ yout < yout;min ^ yinl < 0
This representation provides no exact boundaries because the boundaries are

“crossed,” depending on the step size. However, the method has proven to be robust
and sufficiently accurate.
Signal Sources
Signal sources (Fig. 7.28) are control-specific components; the signals yout are
specified as functions of time. The most important signals are constant—e.g., set-
Fig. 7.28 Signal of a ramp

with four reference points yout =f( )
Fig. 7.29 Limiter

yinl yout
Fig. 7.30 Construction of the yout

continuous limiting curve Cubic
functions
Transitions
are continuous
yinl,min yinl,max yinl
point values, impulse, steps, and ramps.
0 D yout C f ./ (7.220)
The function f ./ is defined by reference points as a vector of points. The values
between the reference points are linearly interpolated.
Limiter
A limiter (Fig. 7.29) limits signals yinl by an upper limit yinl;max and a lower limit
yinl;min . The simple truncation of values outside the limits causes discontinuities
that may adversely affect convergence behavior—and derivatives then become zero,
which leads to singular Jacobian matrices. The limiter is therefore put together as a
piecewise, composite function in a form in which the limiter function is monotonic
and differentiable. The constant and linear sections are linked with cubic functions
(see Fig. 7.30). Limiters are used, e.g., in set-point presentings in cascades.
yinl yinl;min
0 D y;inl C
yinl;max yinl;min
for y;inl 0:0
y;inl
0 D ytmp C
1000
for 0:0 < y;inl ^ y;inl 0:1
0 D ytmp C 0:001y;inl C 19:98y2;inl 99:9y3;inl
0 D ytmp C y;inl
0 D ytmp C 80:919 259:739y;inl C 279:72y2;inl 99:9y3;inl
for y;inl > 1:0
y;inl
0 D ytmp C C 0:999
1000
0 D yout C ytmp .yinl;max yinl;min / C yinl;min
Min/Max Operators
Min/max operators are often used in control engineering to select the set-point
values yinl;1 and yinl;2 (Fig. 7.31). At this point it must be noted that these operators
are a source of discontinuities—and the result of this can be an unsolvable system
of equations. The result of the evaluation is yout .
yinl,1 yinl,1
yout yout
yinl,2 Min yinl,2 Max
Fig. 7.31 Min and Max operators

Min operator:
0 D yout C yinl;1 for yinl;1 yinl;2 (7.221)

0 D yout C yinl;2 for yinl;1 > yinl;2 (7.222)
Max operator:
0 D yout C yinl;1 for yinl;1 yinl;2 (7.223)

0 D yout C yinl;2 for yinl;1 < yinl;2 (7.224)
Integrators and Differentiators
Integrators and differentiators are simple control components, with the help of
which a signal yinl can be manipulated. The outlet signal is yout . Tit is the reset time,
and Tdt is the derivative time. In Fig. 7.32, the transfer functions are represented by
the Laplace parameter s .
Z
1
0 D yout C yinl d (7.225)
Tit
dyinl
0 D yout C Tdt (7.226)
d
First-Order Lag Element (1st Order Delay)
The equation of a PT1 lag element (Fig. 7.33) is an inhomogeneous, linear, ordinary
differential equation of the 1st order. The delay can be set using the time constant
T1 . The inlet signal is yinl and yout is the outlet signal.
dyout
0 D yout T1 C xinl (7.227)
d
Fig. 7.32 Integrator (left)

yinl yout yinl yout
and differentiator (right)
s s
Fig. 7.33 PT1 element

yinl yout
PT1
Fig. 7.34 Signal splitter

yout,2
yinl yout,1
Fig. 7.35 Cold junction

yinl,1
yout
yinl,2
Signal Splitter
The signal splitter (Fig.7.34) distributes the same signal to two information flows,
as is needed for the feedback of control loops, for instance. yinl is the inlet signal
and yout;1 and yout;2 are the outlet signals.
0 D yout;1 C yinl (7.228)

0 D yout;2 C yinl (7.229)
Cold Junction
When evaluating expressions, the C notation (C notation: expression equal to zero

means true, expression not equal to zero means false) is used. Cold junctions
(Fig. 7.35) are needed for the decision-making of switches. yinl;1 and yinl;2 are the
inlet signals and yout is the outlet signal.
0 D yout C 0 for yinl;1 < yinl;2 (7.230)

0 D yout C 1 for yinl;1 yinl;2 (7.231)
Fig. 7.36 Switch

Si
yinl,1
yinl,2 yout
Fig. 7.37 Logical operators yinl,1 yinl,1

yout yout
yinl,2 And yinl,2 Or
Switch
Depending on the switching signal Si, the switch (Fig. 7.36) returns the input signal
yinl;1 or yinl;2 as an output signal yout .
0 D yout C yinl;1 for Si D 0 (7.232)

0 D yout C yinl;2 for Si D 1 (7.233)
Logical Operators
The C notation also applies for logical operators (Fig. 7.37). Logical operators are
needed for the decision-making of switches, in that they collect information from
cold junctions. Here yinl;1 or yinl;2 are the input signals and yout is the output signal.
Logical “and”
0 D yout C 0 for yinl;1 D 0 _ yinl;2 D 0 (7.234)

0 D yout C 1 for yinl;1 D 1 ^ yinl;2 D 1 (7.235)
Logical “or”
0 D yout C 0 for yinl;1 D 0 ^ yinl;2 D 0 (7.236)

0 D yout C 1 for yinl;1 D 1 _ yinl;2 D 1 (7.237)
Mathematical Model
Setting Up the System of Equations
We can summarize Chapter 7.3.3 as follows: Algebraic systems of equations (DAEs)

occur in quasi-stationary components, ordinary differential equations (ODEs) occur
in controllers and storage elements, while partial ODEs occur in heat exchangers,
etc.; all together result in a DAE-system. All systems of equations are represented
implicitly.
0 D fE.E
z; y/
E (7.238)

dyE
0 D gE ; zE; y;
E (7.239)
d

dyE dyE
0 D hE ; x; zE; y;
E ; (7.240)
d dx
A further difficulty arises from the fact that large density changes occur in the
heat exchangers due to large heat flows. If the heat exchanger is locally discretized,
this can lead to significant stability problems. In addition, there are problems with
derivatives, since the steam table has discontinuities.
In the case of transient calculations, the geometry of the components has to
be known in more or less detail, i.e., a steady-state calculation has already been
completed and at least a rough design exists. The physical-mathematical model
thus consists of a set of DAEs and/or a set of ODEs (PDEs in the case of heat
exchangers), a set of differential and algebraic variables, and a set of parameters.
All the components are connected by flows (fluid, energy, and momentum flows
as in the steady-state simulation), plus control, and regulatory signals, i.e., a flow
or signal leaving one component is at the same time an incoming flow or signal in
a different component. The equations that model the components are coupled via
these flows. To set up the system of equations, the graph theory procedure is used,
as in the steady-state simulation (see Sect. 7.2). All components are nodes. The
equations are located in these nodes. The nodes are connected by edges. Edges are
flows of any type. It follows that all the state variables are stored in the edges. Local
parameters such as time constants and more or less concentrated geometric data such
as volumes and surfaces can also be stored in the nodes or components. Initially,
all parameters are treated equally, i.e., it is not specified whether a parameter is a
variable or a constant. This can then be specified, depending on the problem to be
solved. Since the system of equations is implicit, we do not have to set it up again.
Solving the Systems of Equations
A simulation program to solve the equation system is described in Zindler et al.

(2008); the program uses a predictor-corrector method (PECE) on the basis of the
DASSL algorithm (Brenan et al. 1995; Ascher and Petzold 1998).
Fig. 7.38 The prediction and y

correction operation as an
example with two functions
correction
prediction
n-3 n-2 n-1 n n+1
The DASSL algorithm is a collection of multistep methods for stiff implicit

DAEs (differential-algebraic equations) up to index 1. An example for illustrating
the method is shown in Fig. 7.38. For the predictor step at the point in time n ,
a polynomial of the k 1 order is run through the last k reference points of the
solution curves. The polynomial is then extrapolated for the step nC1 to obtain a
good prediction value vector. The prediction value vector must fulfill the system of
equations at the point in time nC1 . The vector is then corrected using the Newton
algorithm. The advantages of this algorithm are an internal step size control and
error control. Thanks to the solid prediction of the values at nC1 , we obtain a very
rapid convergence in the corrector step.
Equations and derivations can, for example, be efficiently implemented using the
polymorphism available in C++.
To stabilize the discontinuities of the steam table and the large density changes
in the heat exchangers, the partial differential equations are not solved in the global
PECE, but by using a local finite volume method (FVM), which couples the pressure
and momentum balance via the SIMPLER algorithm.
If the finite volume method is embedded in the PECE, the finite volume method
is started with the boundary conditions of the PECE—e.g., inlet velocity, inlet
enthalpy, and outlet pressure can be specified as a boundary condition for the finite
volume method in a tube flow for physical reasons (assuming a constant heating Q)). P
The finite volume method then calculates the outlet velocity, the outlet enthalpy, and
the inlet pressure as shown in Fig. 7.39. In order to solve the system of equations,
the variables calculated by the finite volume method must be equal to those of the
PECE.
PECE target vector:
w0 h1 Q pn
0 1 2 3 n
p1 wn-1 hn
FVM return vector:
Fig. 7.39 FVM of a tube flow
In an example of outlet velocity, the coupling equations between PECE and FVM
are as follows:
0 1
pout;PECE
wn1 D wout;FVM D FVM @winl;PECE A (7.241)
hinl;PECE
0 D wout;FVM wout;PECE D Rw (7.242)
We can use Eq. (7.242) to calculate the residual of the outlet velocity Rw in the
Newton method of the PECE. Since the Newton method is a targeted approach that
requires derivatives of all the equations, however, an approach is needed to calculate
derivatives of the finite volume method (FVM). This is very complicated, since the
FVM contains many equations.
Using a finite difference method (FDM) results in a minimum of programming
effort. However, the degree of accuracy is very low and the FVM would have to be
solved very often—and there is also the effort involved in organizing the variables
for each calculation.
Using a complex-step method (Martins et al. 2000, 2001b) would be a little more
elegant.
=Œf . C ih/
f 0 ./ D lim (7.243)
h!0 h
The derivatives of the complex step are very accurate, but they have the
disadvantage that all calculation routines would have to be executed as a template,
which enables complex and floating-point numbers to be used. Calculations with
complex numbers are also approximately 15 times slower compared to floating-
point numbers in C++.
Another method for calculating the derivatives of entire systems of equations is
the adjoint approach described in Sect. 3.7.7. Here a distinction is made between
the optimization functions (residual equations) R of the PECE and the physical
boundary condition (individual balance equations to be optimized) Bk of the FVM.
7.4 Verifying the Solvability of the Steady-State System of Equations 687
We also differentiate between the PECE design variables rj and the FVM variables
bk . A linear system of equations results from the derivation of the adjoint approach
T
@R @Bk
D k (7.244)
@bk @bk
with the help of which we can determine the vector of the adjoint variable k .
Using k , the derivatives can be calculated as follows:
dR @R @Bk
D C k (7.245)
drj @rj @rj
Setting up the system of linear equations (7.244) turns out to be quite compli-
cated, since all partial derivatives @B k
@bk were calculated analytically and the density
must not be considered as constant, but as a function of pressure and enthalpy.
These derivatives are determined using the IF97 (IAPWS 1997). The resulting
system of equations is very sparse. A good way of solving it would be to use an
LU decomposition, since in this case the matrix @B k
@bk only has to be decomposed
once and can subsequently be used several times depending on the different R. The
implementation of the adjoint approach is independent of FVM implementation and
can take place in parallel. See also the description of the heat exchanger component
in this chapter.
More information about the detailed boiler model can be found in the work of
Zindler (2007).
Example
In Fig. 7.40, the Karlsruhe gas and steam turbine combined-cycle plant of the RDK4
Rheinhafen steam power plant is shown (see Zindler (2007)).
Using a detailed simulation model (as described in this section and in Zindler
(2007)) can achieve results that reproduce the measured values very well. See
Fig. 7.41.
7.4 Verifying the Solvability of the Steady-State System

of Equations
7.4.1 General
Power plant simulation programs solve systems of non-linear equations and are
so complex that the program may not perform a calculation at all, despite input
being apparently complete—so we should verify that the equation system is solvable
before we start such a program. This topic is dealt with in Apascaritei (2008).
GT system
CW-PH
HP-ECO 1 LP-ECO
LP-Evap 1
Injection
LP-Evap 2
HP-ECO 2
GT system
HP-ECO 3 LP-SH
HP-Evap 1
GT system HP-Evap 2 Injection
HP-SH RH
HP IP LP
Injection
Fig. 7.40 Schematic diagram of the combined-cycle plant RDK4S according to Löhr (1999)
(modified), with the designations GT = Gas turbine, LP = Low-pressure steam turbine, IP =
Intermediate pressure steam turbine, HP = High pressure steam turbine, CW-PH = Cold water
preheating, ECO = Economizer, Evap = Evaporator, SH = Superheater, and RH = Reheater
3.5
3.0
h [MJ/kg]
h Evap,out,calculated
2.5
h Evap,out,measure
h SH,out,calculated
h SH,out,measure
2.0 h Evap,inl,calculated
h Evap,inl,measure
1.5
0 500 1000 1500 2000 2500 3000
[s]
Fig. 7.41 Comparison of the enthalpy curves of the simulation calculation with measured values
at an increase from 68 to 97 % in gas turbine output
Basically, three cases can be distinguished and these can be described as follows
if we use the Newton–Raphson method (this uses the Jacobian matrix):
• The number of unknown parameters (variables) to be calculated is greater than
the number of equations. The Jacobian matrix of a system of equations like this is
horizontally rectangular, i.e., it has more columns than rows. In this case there are
infinitely many solutions or a corresponding number of variables may be freely
selected.
• The number of variables corresponds exactly to the number of equations. The
Jacobian matrix is quadratic, i.e., it has the same number of columns and
rows. The system of equations can clearly be solved if the Jacobian matrix is
nonsingular. The Jacobian matrix is singular, if
– the system of equations is structurally singular or
– two or more equations are linearly dependent (numerical singularity).
• The number of variables is less than the number of equations. The Jacobian
matrix is then vertically rectangular, i.e., it has more rows than columns.
Contradictions generally arise in this case and the system of equations cannot
be solved.
7.4.2 Implementing the Verification Checks
Number of Variables—Number of Equations
The verification is simply determined.
Structural Singularity—Verification by Means of an Occurrence Matrix
A structural singularity exists if the specified (or measured) variables are not dis-
tributed properly, resulting in sections remaining under-determined—so a structural
singularity is not caused by the numerical value of a specified variable, but by the
selection of the variables that are specified.
An occurrence matrix will reveal structural singularities. An occurrence matrix
is one in which the rows represent the equations—if the variable of the column is
contained in the relevant equation, a 1 is in the matrix columns and if this is not the
case, a 0 is in the column instead of the 1.
Under-determined sections or horizontal submatrices of the variables with zeros
can be found using a sorting algorithm described in Apascaritei (2008).
Even if these two verification tests (same number of variables and equations,
no under-determined sections) are successful, a numerical singularity may still be
present.
Numerical Singularity—Verification by Means of the Householder

Reflection Algorithm
Numerical singularities, i.e., linear dependencies can be detected by various meth-

ods. If the Newton–Raphson method is used to solve the equation system, the
Jacobian matrix is also used. Its element in the ith row and the jth column is given
by:
@fi
Jij D (7.246)
@xj
If the Jacobian matrix is singular, the system of equations cannot be solved. It is
also interesting to ascertain exactly which equation or which variable is causing the
singularity—the situation can then be remedied where required.
A matrix can be decomposed into the product of the orthogonal matrix and
an upper triangular matrix. Since the absolute value of the determinant of the
orthogonal matrix is always 1, the task of determining the singularity is reduced to
the evaluation of the upper triangular matrix, i.e., to the question of whether or not
one of the elements of the diagonal of this upper triangular matrix is zero. When an
element of the diagonal of the upper triangular matrix is zero, the matrix is singular
and the cause of the singularity is either this element, or the associated variable and
associated equation.
A very stable (and also fast) method to determine the upper triangular matrix
is the Householder reflection algorithm—its application to the problems of power
plant simulation is described in detail in Apascaritei (2008).
7.4.3 Simple Steam-Water Cycle as an Example
The easiest steam-water cycle consists of the following four components:

• a feedwater pump with electric motor and the drive power Pel;sup
• a boiler with the heat supply QP sup
• a steam turbine and generator with the output of the electric power Pel;ab
• a condenser with the dissipation of heat QP ab
This cycle is assumed to be operated with a mass flow of 1 kg/s ahead of the
steam turbine. Further values, which have no role to play in this example (which
itself is limited to the mass balance of the components) can be, e.g., live steam
pressure 250 bar, live steam temperature 600 ı C, condenser pressure of 0.1 bar and
condenser temperature accordingly, etc.
The mass balance equations of the four components are
mP 2 mP 1 D 0 (7.247)
mP 3 mP 2 D 0 (7.248)
mP 4 mP 3 D 0 (7.249)
mP 1 mP 4 D 0 (7.250)
If the mass flow mP 1 D 1 kg=s is given, 3 unknown mass flows remain, namely
mP 2 , mP 3 , and mP 4 and this leads to the following occurrence matrix Aocc :
0 1
100
B1 1 0C
Aocc D B C
@0 1 1A (7.251)
001
We can clearly see that we have one equation too many—and in a program with
occurrence matrix testing, the system would then be seen as being unsolvable—so
yet another parameter must remain variable, namely mP 1 . This results in the following
occurrence matrix Aocc :
0 1
1100
B0 1 1 0C
Aocc D B
@0 0 1 1A
C (7.252)
1001
However, the verification of the numerical singularity with the transposed
Jacobian matrix and the orthogonal and upper triangular matrix now results in
0 1
1 0 0 1
B 1 1 0 0 C
JT D B@ 0 1 1 0 A
C (7.253)
1 0 1 1
0 1
0:707 0:408 0:289 0:500
B 0:707 0:408 0:289 0:500 C
Orthogonal matrix D B@ 0:000
C (7.254)
0:816 0:289 0:500 A
0:000 0:000 0:866 0:500
0 1
1:414 0:707 0:000 0:707
B 0:000 1:225 0:816 0:408 C
Upper triang. matrix D B
@ 0:000
C (7.255)
0:000 1:155 1:155 A
0:000 0:000 0:000 0:000
so the upper triangular matrix is singular—and the system of equations cannot be

solved. Here the fourth equation is identified as the cause (Fig. 7.42).
Qsup
m1 m2
Pel,sup
Pel,ab
m4 m3
Qab
Fig. 7.42 Simple steam-water cycle consisting of four components (Apascaritei 2008)
P = 3.5109 MW
m = 1 kg-per-s
p = 100 bar
m = -8.9123e-19 kg-per-s
# = 600 grd-C
# p = 1 bar
= 25 grd-C
# m = 1 kg-per-s
m = 1 kg-per-s
p = 100 bar m = 1 kg-per-s p = 100 bar
= 25.21 grd-C # p = 100 bar = 600 grd-C
# = 600 grd-C
P = 0.010088 MW # P = 0 MW # P = 0 MW P = 1.1511 MW
m = 1 kg-per-s
# p = 0.1 bar
m = 1 kg-per-s = 45.808 grd-C
p = 0.1 bar
# = 25 grd-C
# m = 100 kg-per-s m = 100 kg-per-s

# p = 1 bar p = 1 bar
# = 10 grd-C = 15.654 grd-C
Fig. 7.43 Simple steam-water cycle with a mixing point to avoid numerical singularity (Apas-
caritei 2008)
To avoid this situation, a mixing point outside the closed cycle must be added—in
a simulation with ENBIPRO, this then leads to, e.g., the results shown in Fig. 7.43.
Similar problems can occur in the closed cycles of substances, energy, momen-
tum, etc.—these can be solved in a similar way by practically negligible mixing
points, sources or sinks, pumps, turbines or storage, etc.
Chapter 8
Monitoring
R. Leithner and A. Witkowski
8.1 Operation Monitoring
8.1.1 Introduction
The advances in measurement, regulation, and I+C technologies (e.g., the transition
from analog to digital technology, introduction of bus systems, etc.) and the use
of PCs everywhere in power plants and in administration have led to increasing
improvements in the processing and analysis of the wealth of information that
accrues in a power plant (e.g., temperatures, pressures, mass flows (water, steam,
air, and fuel), number of revolutions, switching conditions, positions, shifts, sound,
etc.). They have also resulted in the monitoring and diagnostic examples (shown in
Leithner et al. (1983b) and Leithner and Erlmann (1993)) being used today in many
power plants, etc., and in the partial realization of earlier visions. One additional
pressure factor to accelerate this development, which enables personnel savings
without loss of safety, availability, and quality of the operation (e.g., efficiency,
auxiliary materials consumption, etc.) or which attains even higher values (in some
cases with less personnel), is the liberalization of the electricity market.
The aim of this development is the generation of electricity at minimum cost, i.e.,
the following factors are taken into account, or the sum of the costs associated with
these influences is minimized:
• Efficiency, operational quality (economic mode)
• Maintenance, investments
R. Leithner () • A. Witkowski


696 8 Monitoring
• Monitoring, analysis, diagnosis

• Damage, unavailability
8.1.2 Tasks, Scope, and Methods of Diagnostic Systems
It is the task of diagnostic systems to derive the following from the measured,
calculated, analyzed, and validated data of a system (i.e., from all components):
• whether the components are being optimally operated considering their designs
and their tasks, i.e., also with respect to their environment, or
• whether deviations from optimal operation exist,
• what lies behind these deviations, and
• how long the components can continue to be safely operated or when the next
maintenance procedure is appropriate at the earliest, or necessary at the latest.
It is appropriate to continue increasing the cost of monitoring, analysis, and
diagnostics as long as more cost savings (than the sum of the monitoring costs)
can be generated through
• operation optimization (an increase in the efficiency, reduction of other operating
resources, such as ammonia or lime requirement)
• the prevention of damage (property damage and personal injury), consequential
damages, etc. (downtimes/repair times, etc.)
• the avoidance of non-availability
• the reduction of maintenance costs (repairs or replacement of parts neither too
early nor too late, i.e., condition-oriented, knowledge-based, and risk-oriented
maintenance)
• personnel cost minimization in these tasks.
From experience it can be said that the costs of monitoring, analysis, and
diagnostics are usually overestimated and the savings underestimated, because
major damage which has been avoided often justifies the entire cost of such systems.
However, quantifying these savings is not a trivial matter, because to this end
probabilistic techniques to evaluate the tolerability of errors, assess the risks, and
reduce damaging events or their costs and downtime costs must be applied, as
described, e.g., in Schröder and Foos (2000).
In the VDI 2888, “Maintenance Condition Monitoring,” the following definitions
and explanations are included:
Figure 8.1 shows a basic classification of diagnostic procedures. Hybrid systems
are mostly realized and these combine the advantages of each procedure in useful
manner. In the signal analysis, prepared characteristics (e.g., from correlation
analysis or spectral transformation) are compared with limiting values, from which
an error is deduced.
Statistical diagnosis establishes a probable relationship of the cause and effect
of error, based on statistical characteristics. It is usually suitable for small problem
areas of limited complexity, or for sub-problems of large systems.
8.1 Operation Monitoring 697
Diagnostic
procedures
Functional Knowledge-based Model-based

procedures procedures procedures
Rule-based,
Signal analysis Analytical models
fault trees
Statistical Pattern
Signal analysis
procedures recognition
Inverse
PAAG method
Fig. 8.1 Classification of diagnostic procedures, VDI 2888, supplemented
Associative (heuristic) rule-based diagnostic procedures use knowledge and

experience in the form of direct coupling between symptom and error. They are
broadly applicable and deliver quick results. Disadvantages here are often the lack
of objectivity and the poor structurability of extensive knowledge bases.
In the case of diagnosis by means of pattern recognition and classification,
results are obtained by comparisons between condition, event and error patterns,
and the real system. Pattern recognition is a useful method whenever the correlations
between detected features and error causes are complex and cannot be formulated
in an analytical form or only with a lot of effort. The main components of pattern
recognition systems are those for data acquisition and data preprocessing, feature
identification and classification. In the design phase, the parameters of the classifier
for the specified characteristics are determined from known error situations. New
patterns and different weightings of the classifiers can be introduced using neuronal
networks and (neuro) fuzzy methods. We refer to these as learning systems.
In model-based diagnosis, the relationship between error symptom and error is
represented by explicit causal relationships in the structure and the behavior of the
system to be diagnosed. For this purpose, a sound knowledge of the structures,
functions, and processes in the system to be diagnosed is required. Petri nets can also
be considered as analytical models, but they depict event-oriented system behavior.
Apart from the processes mentioned above, conventional diagnostic techniques
are also in use—they analyze fault trees created offline (see also DIN 25424 (1981))
through the Failure Mode and Effect Analysis (FMEA), or symptom-error matrices.
We can also use databases for troubleshooting and assignment to error classes by
using statistical, empirical, or case-comparing search methods.
698 8 Monitoring
The inverse PAAG method is based on the PAAG method (German version of
HAZOP, similar but not identical to safety assessment method) used in process
engineering (see also Eutener et al. (1989))—cause–effect matrices are created. An
example of this can be found in Mair (1997).
The VDI 2889 draft covers the topic of “state and process monitoring methods
and systems for maintenance” in detail.
Ultimately, diagnostic systems should fit into the chronological progress: draft,
design, calculation, construction, simulation, assembly, commissioning, operation,
and dismantling (life cycle).
Most importantly, all design, calculation and construction data, and calculation
methods should be incorporated into the selection which has been optimally carried
out in the context of simulations (or in the definition of the diagnostic system) and
assembly and all phases of operation should be recorded; i.e., an attempt should
be made to approximate the target of a “glass or virtual power plant” as closely
as possible (see also Jopp (2000))—as long as it is economical. This would at the
same time attain a life cycle assessment; all essential data over the entire life cycle
would be made immediately available and processed—and that would be of great
importance for the optimization of the operation as well as for the optimization of
future systems.
If we extend the scope of diagnostic systems by a knowledge acquisition
component (Fig. 8.2), we attain the transition to the expert system. Unfortunately,
after what was probably a too-early start, the systems have not achieved the degree
of success that some had expected. Nevertheless, there are some approaches to this
end, even in power plant engineering (Buchmayr et al. 1990; Burger 1991; Erler
et al. 1992; Betz et al. 1992).
Diagnostic component
Explanatory Knowledge Problem-solving

component acquisition component component
Knowledge base
Fig. 8.2 Component structure of a dialog-oriented expert system (Eich et al. 1989)
8.1.3 List of Diagnostic Tasks in Conventional Steam Power

Plants and Gas and Steam Turbine Combined-Cycle
Plants
In order to structure the diagnostic tasks and to thus have a better overview, a
structure should be employed like that which is used in the control system. The
following list is very brief—it does not claim to be exhaustive:
• fuel supply and combustion chamber:
diagnosis of coal storage, oil tank, gas relaxation, grinding plant, burner,
coal or oil quality, Wobbe number, air distribution, infiltrated air, air preheating,
pollution detection, and corrosion
• steam generator and water-steam cycle:
soot blower optimization (calculation of reference heat transfer coefficients,
see Sect. 8.3), calculation of flue gas losses, calculation of boiler efficiency, ther-
modynamic simulation of the whole circuit, heat exchanger diagnosis, diagnosis
of the feed pumps, diagnosis of condensate pumps, diagnosis of relevant auxiliary
pumps, optimization of primary control, optimization of part-load operation,
pressure losses, and feedwater quality
• steam turbines and condenser:
calculation of turbine efficiencies, calculation of heat consumption, calcula-
tion of the valve pressure losses, vibration diagnosis, diagnosis of the bearings,
diagnosis of the oil system, diagnosis of the gland steam system, diagnosis of the
condensing unit, and diagnosis of the condensate polishing plant
• gas turbine:
efficiency calculation, calculation of performance data, diagnosis of the
injection water-steam system, vibration diagnosis, diagnosis of the bearings,
diagnosis of the oil system, and diagnosis of the cooling system, diagnosis of
the compressor cleaning system, diagnosis of the intake and flue gas paths
• generator:
diagnosis of the cooling system, diagnosis of rod temperatures, diagnosis of
the H2 seal, diagnosis of HF interference voltage pulses, vibration monitoring,
and performance data monitoring
• machine transformer:
transformer diagnosis
• piping and channels:
life monitoring of thick-walled components (but also of channels with stiffen-
ers), diagnosis of the hangers, diagnosis of the shifts, diagnosis of the armatures,
vibration diagnosis, and diagnosis of the compensators
• flue gas desulfurization (FGD):
diagnosis of the degree of desulfurization, operational optimization
(temperature, consumption of limestone, etc.), optimization of pump opera-
tion and water management, and emission monitoring
700 8 Monitoring
• NOx -reduction facility:

diagnosis of the degree of NOx -reduction and of the ammonia slip, operational
optimization (temperature, consumption of ammonia, etc.), catalyst aging, and
emission monitoring
• dust collector:
emission monitoring, monitoring of unburned fuel
• cooling tower:
diagnosis of the efficiency level, diagnosis of cooling water pumps
• electric motors, gearboxes, and clutches:
diagnosis of oscillations.
Relationships and interdependence exist between these areas, e.g., oil system
and storage, fuel and corrosion, etc.—and these must of course be taken into
consideration, in spite of all the structuring.
A variety of diagnostic systems can be found in VDI-Bericht1359 (1997).
Diagnostics systems are offered by, e.g., Alstom, ABB Utility Automation,
(Babcock Borsig Power), GE Enter Software, Hitachi, KETEK, Siemens, and
others; however, the diagnostic systems offered have different focuses and never
cover the full list above. Table 8.1 shows a (certainly incomplete) overview of
individual diagnostic modules.
8.1.4 Requirements for Diagnostic Systems in the Power Plant
Required scope:
Diagnostic systems should of course be so comprehensive as to guarantee
• safety and
• availability, with
• a minimum of personnel and also ensure that the system
• is optimally operated (with minimal costs) and also that
• maintenance costs are minimized.
Above all, the following basic functions must be present, such as those used in
Blanck and Grün (1997):
Monitoring:
• acquisition of measured values and conversion
• validation of measured values and message output if validation is not possible
• storage (archiving)
• comparison of measured values with limiting values
• incident detection and recording
• visualization in the form of charts, graphs, and tables
Table 8.1 Overview of diagnostic modules from Eckel et al. (1997) with own additions and
changes
Acronym Task Manufacturer
SÜS Vibration monitoring system Siemens
COMOS COndition MOnitoring System ISTec
COMOS-Z System solution for forced circulation pumps ISTec
VIBROCAM VIBRatiOn Control And Monitoring Schenck
BESSI Non-contact blade vibration information system Siemens
KAS Structure-borne noise analysis system AZT
KÜS Structure-borne noise monitoring system Siemens
LENA Lifespan detection program Bayernwerk
FAMOS FAtigue MOnitoring System Siemens
DIGEST DIaGnostic Expert SysTem Siemens
ASS ARmature Service System Siemens
ARDIS ARmature DIagnostic System ISTec
BDE/BDV/SI Operating data acquisition/operating data Evonik Steag
management/maintenance system GmbH
EBSILON Power plant cycle diagnosis SOFBID
ESR Expert system for the residual lifetime estimation and MPA Stuttgart
damage analysis
TLR Turbines lifespan calculator Siemens
OPTIMAX Turbo kit, cooling water, flue gas cleaning, feed ABB Utility
pumps, condensate system, etc.
SIENERGY Sales, consumption forecast Siemens
SR4, DIGEST Boilers, vibrations etc.
ANDI/KEDI Boiler diagnosis, lifespan, mills, flue gas pressure loss, Babcock Borsig
etc. Power
BAUBAP Component strain evaluation program lifespan TU BS, IWBT
thick-walled components
SR4 Block diagnosis for lifespan, also incorporating KETEK
third-party modules
POPTYS/DORA Block diagnosis, circuit, soot blowers, etc. Alstom
Analysis:
• calculation of characteristic values and set values
• short- and long-term storage of parameters
• comparison of set values and actual values
• reporting of impending disturbances
• visualization in the form of charts, graphs, and tables
Diagnosis:
• linking and interpretation of measured values and parameters
• evaluation of the current process state (e.g., efficiency, lifetime consumption,
etc.)
702 8 Monitoring
• recommendation of open and closed loop control interventions for optimizing

operation
• predicting the further course of the process (short- and long-term trends)
• recommendation regarding inspection, maintenance/spare parts procurement,
and personnel requirements
Hardware and software quality:
With respect to hardware and software, it is a matter of course that
• compatibility with one another and also with the control system (power station
bus) and the operation management system (standard interfaces, operating
system, computer platform, database system, etc.) must exist
• adaptation to the respective power plant configuration and any necessary exten-
sions should be possible without much effort being involved
• Integration of third-party modules: The diagnostic system should be able to easily
integrate third-party (possibly existing) modules into the user interface—if these
modules have functions other than those of the diagnostic system
• Hardware and software must satisfy the usual (power plant) high demands on
safety, availability, and environment (dust, temperature). The system must also
be secured against tampering by unauthorized persons (hackers), especially, e.g.,
via the Internet (viruses, etc.) possibly using hardware-based separation.
The software product quality must not only comply with
• ISO 9001, but also with
• ISO 15504 (software process maturity, SPICE—Software Process Improvement
and Capability determination).
Operation must be easy to learn, the ease of operation level must be high, so that
a high level of acceptance on the part of the plant personnel is achieved; because
only then can the potential return on investment be achieved—and this return must
also be reviewed in order to determine the optimal scope of the diagnostic system.
8.2 Lifespan Monitoring
8.2.1 Problem Definition
In addition to creep stress, which will increasingly gain in importance in the case
of future power plants with their high temperatures and pressures (up to 700 ı C and
350 bar), a second type of stress occurs in all power plants, one which also reduces
the lifespan of the thick-walled boiler components—load change stress (fatigue).
This is caused by stresses that arise due to the internal pressure and temperature
differences across the wall cross-section during load changes.
8.2 Lifespan Monitoring 703
Particularly high temperature differences occur during startup and shutdown

procedures. In power plants operated at average and peak load range, load change
stress (fatigue) often outweighs creep stress. The effect of load change stress on
total lifespan consumption should not be underestimated, even in the case of the
power plants which are not operated in these ranges. To be aware of component
fatigue at any time, continuous condition monitoring as per EN 12952 (formerly
TRD (Technical regulations for steam boilers)) 508 Appendix 1 is appropriate.
Typically, the maximum thermal stress is proportional to the difference between
the wall temperature on the steam side and the integral average wall temperature.
Various methods are available to determine this temperature difference and these are
presented below.
8.2.2 Direct Measurement of the Wall Temperature Difference
Direct measurement of the wall temperature difference represents the most widely
used method of determining this difference. It consists of two thermocouples in
boreholes. One of the two holes has a depth in which a residual wall thickness
of approximately 3 to 5 mm is left. The depth of the second hole corresponds
approximately to half of the wall thickness (Fig. 8.3).
The measured temperature difference—even with quasi-stationary correction—
does not exactly correspond to the relevant temperature difference for the thermal
stresses. Added to this we have errors caused by inexactly determined wall
thicknesses of the components and the imprecisely determined position of the
thermocouple measuring point, etc. (Pich 1979; Steege 1988; Leithner et al. 1990).
Fig. 8.3 Wall temperature Outside

difference measuring
arrangement
Measuring point
below the inner
wall surface Measuring point in
the wall center
3-5 mm
s Wa
sWa /2
Vapor flow
704 8 Monitoring
Fig. 8.4 Temperature

measurement point on the
outer wall
Inner Outer
surface surface
8.2.3 Calculation of the Wall Temperature Difference

from the Profile of a Wall Temperature
The realization that direct measurement is inaccurate and associated with high
maintenance costs—plus the advent of inexpensive and powerful computers in the
1980s—led to the possibility of replacing measurements by calculations. To this
end, the first approach involves leaving out one measuring point (Fig. 8.4). Common
to the different algorithms is the calculation of the wall temperature difference from
the temporal profile of the temperature at one location, e.g., closely below or on
the outside of the wall (if boreholes are not allowed, for instance). Measurement
errors made in the latter method are described in Jacob and Hildebrandt (2001). The
algorithms also provide the temperature profile above the wall and consequently the
heat flow density at the inner surface. Unfortunately, in very fast steam temperature
changes, etc., these procedures are often unstable (Speitkamp 1988; Taler 1995;
Taler and Lehne 1996).
8.2.4 Determination of the Wall Temperature Difference

from the Profiles of the Steam Temperature, the Steam
Pressure, and the Steam Mass Flow
In Lehne and Leithner (1997a, 1998, 2000) a method is presented that makes it
possible to calculate the wall temperature difference from the measured quantities
of the steam temperature, the steam pressure, and the steam mass flow (all of which
are in any case required for process control). The procedure consists of the following
four steps:
(a) Calculation of the steam-side measuring sleeve surface temperature #clad;in
and the heat flow density qP from the recorded measurement values within the
measuring sleeve #clad;a (as in the method with a measuring point), Fig. 8.5.
Fig. 8.5 Steam temperature clad,a

measurement in a measuring
sleeve
Pipe wall/component
Steam flow with D
Measuring sleeve
clad,in
(b) Calculation of the “real” steam temperature #D from the calculated steam-side
measuring sleeve surface temperature #clad;in , the heat flow density qP , and the
heat transfer coefficient ˛clad of the measuring sleeve, which in turn is calculated
from Nusselt numbers by means of the steam temperature #D , the measured
mass flow, and the measured steam pressure, as per the equation:

qP D ˛clad #D #clad;in (8.1)
(c) The heat transfer coefficient ˛Ce at the component is calculated using similarity
relations from the heat transfer coefficient of the measuring sleeve.
(d) Numerical calculation of the temperature field in the component wall (according
to Patankar (1980)) to determine the temperature difference between the integral
average wall temperature and the inner wall surface temperature using the steam
temperature temporal profile #D and the heat transfer coefficient ˛Ce at the
component.
8.2.5 Comparison of Measured and Calculated Values
The calculation method was applied to the steam temperature, steam pressure, and
mass flow measurement data from the final stage superheater area of the Ibbenbüren
power plant. Figure 8.6 shows an example of the comparison of the calculation
results with the wall temperature difference measurement values at one of the live
steam headers.
The calculation method reflects the measured wall temperature difference curve
very accurately.
706 8 Monitoring
50
Calculated wall temperature difference

40 at the location of the thermocouples
Corrected wall temperature difference
Wall temperature difference [K]
measurement
30
20
10
-10
-20
-30
8000 10000 12000 14000 16000 18000 20000 22000 24000 26000 28000
Time [s]
Fig. 8.6 Comparison between the measured and the calculated wall temperature difference curves
at a live steam header in the Ibbenbüren power plant
8.2.6 Determination of the Wall Temperature Difference,

Using Steam Temperature and Steam Pressure
Measurements Alone
In another scientific project (Lehne and Leithner 1997b), new methods of deter-
mining local heat transfer coefficients sufficiently accurately—without knowing
the steam mass flow—were researched because, on the one hand, the greatest
temperature differences occur during condensation and mass flow plays no role
at all—and, on the other hand, the mass flow, especially at startup and at partial
load (operating conditions which are particularly relevant for extreme stress values),
usually cannot be measured very accurately, nor can it be divided into individual
paths.
The basis of the algorithm is the calculation already used for the steam-side
measuring sleeve surface temperature #clad;in and the heat flow density qP i at the
measuring sleeve (from the temperature curve inside the measuring sleeve #clad;a ).
Assuming that
• the heat transfer coefficient ˛clad only changes slightly over short periods of time
and can therefore be regarded as being constant over several time periods and
that
• during these short time periods, the steam temperature #D in a first approximation
changes linearly and that
• constant time periods are used,
the following equation system for the times 1 , 2 , 3 can be established; here qP j
with #clad;in;j (j D 1, 2, 3) are known, while ˛clad and #Dj are required:
Heat flow density

at the time 1 qP 1 D ˛clad #D1 #clad;in;1


Linear steam temperature curve
#D1 C #D3
#D2 D (8.2)
2
This system of four equations with four unknowns gives us the desired heat
transfer coefficient after just a few transformations
qP 1 C qP 3 2Pq2
˛c lad D (8.3)
2#clad;in;2 #clad;in;1 #clad;in;3
and the desired steam temperatures #Dj at the 1 ; 2 ; 3 points in time.

In many cases, the system of equations in the form shown above is sufficient to
calculate the heat transfer at the thermocouple sleeve and produce results that are
adequately accurate. In steady-state and quasi-steady-state conditions, this system of
equations fails, however, because the numerator and/or the denominator in Eq. (8.3)
become zero. However, such conditions are easy to identify, because they are
indicated by a constant or strictly linear curve of the heat flow densities and/or of the
sleeve surface temperatures #clad;in;j . If cases like this occur, an extrapolation of the
last-calculated heat transfer coefficient can be performed, or a linear interpolation
of the heat transfer coefficients between the value before the (quasi) steady-state
condition and the newly calculated value after the (quasi) steady-state condition
can be carried out. More problematic are areas of discontinuity points, like those
which occur, e.g., at the beginning and the end of a ramp-shaped steam temperature
change. Here the calculation method in closely spaced time intervals can provide
greatly differing heat transfer coefficients, some of which can even take on negative
values, etc., and this is not possible. The remedy in these cases is a smoothing of the
708 8 Monitoring
heat transfer coefficient curve over successive time steps—this is described in more
detail in Lehne and Leithner (1997b).
The wall temperature difference (which we require) in the thick-walled compo-
nent can then be calculated by exactly the same procedure previously used with
available mass flow measurement (calculation steps c and d). As a by-product of
the procedure, we also obtain the steam velocity from the Nusselt equations and the
density from the measured values for pressure and temperature and from a steam
table. The mass flow can then be calculated using the flow cross-section.
8.2.7 Comparison of Measured and Calculated Values
In Fig. 8.7 the calculation results are compared with measurements of the wall
temperature difference of a live steam header in the Ibbenbüren power plant. Here
several variants for the smoothing of the heat transfer coefficient curve at points of
discontinuity are compared. In the example above, the calculation results are almost
the same in spite of different smoothing methods and they match the measured
values well. This confirms the basic suitability of the newly developed calculation
method. However, the calculated extreme values are smaller than the measured
50
Measurement Var. 3a 20s

40
Var. 3b 20s Var. 3b 5s
Wall temperature difference [K]
30
20
10
-10
-20
-30
0 5000 10000 15000 20000 25000 30000 35000 40000 45000 50000 55000 60000 65000
Time [s]
Fig. 8.7 Comparison between the corrected measurement of the wall temperature difference curve
and the calculated wall temperature difference curves without mass flow measurement at a live
steam header in the Ibbenbüren power plant
values, probably as a result of the smoothing procedure—so to ensure proper safety,

further improvements to the method (as shown in Lehne and Leithner (1997b))
appear to be necessary before it can be used.
8.2.8 Stress Analysis and Lifetime Consumption
In the case of components submitted to fluctuating stresses or those that are operated
within the creep range, the calculated lifetime consumption and lifetime exhaustion
rate can be continuously calculated in accordance with the relevant European
standard EN 12952 (formerly TRD 508). A program can automatically carry out
this monitoring and the registration of the operating data.
The data necessary for lifetime monitoring—viz. steam pressure, average wall
temperature, and wall temperature difference—is requested of all thick-walled
components (Fig. 8.8) in a time cycle and classified in an appropriate manner
(Fig. 8.9). A registry monitoring ensures that from the sheer abundance of these
readings, only the necessary data is further processed and registered for later
evaluation. This data is then passed to a calculation module, which determines the
stresses in the component in accordance with EN 12952. Another module is located
upstream of the evaluation of fatigue damage—it filters out irrelevant load changes
E , , q
s Wa
d in
conv
s Wa
m in
Messstellen - Nr.
+ - Measuring point No.
Uhrzeit
p m m in
Time
Fig. 8.8 Measurement data, geometrical data, materials data for the calculation of the lifetime
710 8 Monitoring
m
Class interval
Wall temperature
Registered
temperature curve
True
temperature curve
Time
Internal pressure p
Registered
pressure curve
true
pressure curve
Time
hole edge stress
True stress curve

Ideal elastic
Registered sequence Time

of stress extrema
Time unit Registration Time
Fig. 8.9 Registration of the measurement data for the calculation of the lifetime
from the stress curve (Fig. 8.10), determines the extreme values of the bore hole
edge stresses, and initiates registration. The modular structure of the program also
enables easy adaptation to calculation rules which could possibly change in future.
In the following modules, the lifetime consumption through creep (creep strain) and
fatigue (load change stress) is determined from these stresses, then displayed on a
monitor, or output to a recording strip or log (Fig. 8.11). Lifetime consumption rates
are also calculated, from which unfavorable operating conditions can immediately
be recognized.
(2)
i
ideal-elastic stress
(3)
Time
i
(1)
i
Fig. 8.10 Determination of extreme value sequences and associated load changes
Raw measurement data
Classification
Data base
Classification
Registration Materials
monitoring Geometry
Filtration
Stress
determination
Extreme value
filter
Lifetime Lifetime
consumption consumption
through fatigue through creep
Registration Display
Fig. 8.11 Data flow for the calculation of the lifetime

712 8 Monitoring
8.3 Monitoring of the Fouling and/or Slagging Condition

of Heating Surfaces and Soot Blower Control Devices
8.3.1 Basics
We get all kinds of information about the current operating condition of the
steam generator from the validation of the measurement data as per Sect. 8.5;
this particularly includes information about efficiency, useful heat output, fuel
consumption, and the fouling factor of the individual heating surfaces. The latter
is defined as the ratio of the current overall heat transfer coefficient to the reference
overall heat transfer coefficient:
kcurr
ffo D (8.4)
kref
Here a reference state is described as one where the manufacturer must demon-
strate the validity of guaranteed operating data in an acceptance test. Since the
acceptance test is carried out only after the trial run, we must expect basic fouling
in this case—so the overall heat transfer values kref determined by measuring and
balancing in the reference state usually deviate from the theoretically determined
values ktheo by a factor of ffo;ref .
kref
ffo;ref D (8.5)
ktheo
For the future application of equation (8.4) to determine the fouling factor ffo ,
kref must therefore be calculated (each time) for the current operating data from the
following:
kref D ktheo ffo;ref (8.6)
Here ffo;ref is taken from the reference measurement.

Based on the comparison between the actual and the reference data, we can
create a continuous “diagnosis” about the current operating condition of the steam
generator.
8.3.2 Applications
The online diagnosis obtained by the measurement data validation (Sect. 8.5)
enables the following applications (inter alia):
• Operational optimization of the plant by changing the settings of components like
burner, mill, flue gas recirculation system, etc. Optimal operation is thermally
8.4 Online Optimization of Combustion Systems 713
characterized by the highest boiler efficiency level. Cost-optimal operation also

addresses the consumption of auxiliary materials, e.g., for flue gas cleaning, soot
blower steam consumption, wear and tear, etc.
• The comparison between the current actual and reference values of the heat
transfer coefficient enables the development of the heating surface fouling and
/or slagging state to be tracked; this in turn enables heating surface cleaning to
be performed selectively by soot blowers, etc., and only as needed. This leads to
reduced soot blower steam consumption and to less erosion damage.
• Checking of design calculations and thereby facilitated feedback of experience,
which can be used particularly for retrofitting (different fuel, higher performance
level).
• Transfer of consumption data and costs to business programs (SAP).
• Avoidance of undesirable influences of recently cleaned heating surfaces on
subsequent heating surfaces (e.g., major changes in the combustion chamber
temperature and/or the reheater outlet temperature) by means of a suitable and
optimized soot blowing sequence.
8.4 Online Optimization of Combustion Systems with

Respect to Burn-Out and Pollutant Emission by
Combining the Sonic Pyrometry with the 3D Furnace
Simulation, or by Means of a Neuronal Network
8.4.1 Problem Definition
Regarding what happens in a steam generator, there are two areas about which we
usually have only a minimum of information—combustion and pollutant formation
in the furnace. This unfortunate state could be remedied through a combination of
measurements (sonic pyrometry is above all a simple, quick, and relatively accurate
measurement method here) and the 3D simulation of the furnace.
8.4.2 Sonic Pyrometry
Sonic pyrometry is based on the dependence of the speed of sound c on the

temperature of a gas through which sound is transmitted, as per the Laplace
equation:
r
<T p
cD D Kc T (8.7)
M
714 8 Monitoring
If we know the composition of the sound-transmitting gas, the isentropic

exponent D cp =cv , the general gas constant <, and the molar mass M are given—
so we can combine these three variables into one constant Kc and the sonic velocity
is dependent only on the temperature.
If we measure the transit time of a sonic signal along a measuring section
of known length, we can then determine the average sonic velocity c—and after
solving the Laplace equation, we can calculate the integral mean temperature T
along the measurement section with the general gas constants <, , and M. If
several transmitting and receiving units (each unit has both of these functions
inbuilt) are arranged on the perimeter of a plane in a furnace, we then obtain a
network of measuring sections along which the integral average temperatures can
be determined.
To measure these transit times, a strong, short sonic pulse (175 dB) is generated
with high and short amplitudes by means of a spark discharge at 10000 volts. The
transit time of the signal results from time difference between the pulse generation
and the time the wavefront arrives in the receiver.
Figure 8.12 shows an example of the arrangement of a total of eight trans-
mitter/receiver units above the main burner of a brown coal-fired boiler (Derichs
and König 1990). Each unit in turn transmits a sonic signal, while the remaining
seven units are switched to receive. The data for determining the respective transit
times or the respective temperatures in the configuration shown in Fig. 8.12 for
n .n 1/=2 D 28 measuring sections is available after about forty seconds of this
procedure. From this data-set, the mathematical deconvolution methods explained
below can be used to calculate the temperature profile. Starting point for the two
methods described is the transit time of a sonic signal tt along the path L.
Z L
1
tt D p dl (8.8)
0 Kc T
8.4.3 Fourier Series Expansion
In the coordinate system of the measuring plane, normalized parameters are

introduced (corresponding to Fig. 8.13), so that the following applies for each point
along a measuring section between the coordinates u0 , v0 and u1 , v1 :
us D u0 C .u1 u0 /s (8.9)
vs D v0 C .v1 v0 /s (8.10)
A function,
1
FD p (8.11)
Kc T
Flue gas
suction for
beater wheel
mills
Acoustic temperature
measuring instruments
Main burner
Ignition burner
Fig. 8.12 Arrangement of the acoustic temperature measuring instruments
is defined in line with Eq. (8.8). A two-dimensional Fourier series can be used to
represent this temperature field. With us and vs from Eqs. (8.9) and (8.10), we obtain:
1
X
F D f .us ; vs / D Aij cos.ius / cos.jvs / (8.12)
iDjD0
The Fourier coefficients Aij which are necessary for the correct reproduction of
the temperature field (and consequently for that of the temperature profile) can be
determined using two-dimensional Fourier series expansion and the integration of
the transit times of the sonic signal along the measuring sections. Taking Eq. (8.11)
716 8 Monitoring
Fig. 8.13 Normalized u1,v1

coordinate system
x
l
L
X
l
us,vs s= L
x
u= X
u0,v0 y
y
v= Y
into consideration, f .us ; vs / from Eq. (8.12) inserted into Eq. (8.8) gives us:
Z L
tt D f .us ; vs /dl (8.13)
0
If dl is replaced by Lds, Eq. (8.13) then results in the following:

Z 1
tt D Lf .us ; vs /ds (8.14)
0
If we substitute Eqs. (8.9) and (8.10) for us and vs in Eq. (8.12) and insert the
Fourier series expansion into Eq. (8.14), we obtain the following after integration:
1
L X sin.iu1 C jv1 / sin.iu0 C jv0 /
tt D A00 L C Aij
2 iDjD0 i.u1 v0 / C j.v1 v0 /
(8.15)

sin.iu1 C jv1 / sin.iu0 C ju0 /
C
i.u1 v0 / C j.v1 v0 /
The transit time of the sonic signal is thus dependent on the coordinates for the
measuring instrument positions and on the Fourier coefficients. The coordinates u
and v of all measuring instruments are known, so in this case there are twenty-eight
equations for determining the Fourier coefficients.
Usually a Fourier series is canceled after a finite number of terms, e.g., after
the fourth term. The number of Fourier coefficients determines the accuracy of
the curves and profiles to be tracked. Since twenty-eight measuring sections exist
here, a maximum of twenty-eight Fourier coefficients can be calculated. In Derichs
and König (1990), 20–40 % of the equations statistically validate the calculated
coefficients—this compensates for possible interferences in signal transmission and
thereby for errors in the transit time measurement.
8.4.4 Algebraic Reconstruction Technique
A further method for the algebraic reconstruction of a profile is the “Algebraic

Reconstruction Technique” (ART). This is based on the discretization of the cross-
sectional plane (to be reconstructed) into individual grid elements, as per Fig. 8.14
(Löhr 1992).
A constant value for the variable we require (temperature) is assumed in
each field. Again, eight transmitting/receiving units are distributed on the perime-
ter, resulting in twenty-eight measuring sections (twenty-four traverse the cross-
sectional plane, four are located on the furnace walls). The transit times along the
individual measuring sections are available for the algorithm as input variables.
In this example, the square-shaped combustion chamber is divided into 5 4 D
20 elements. Nx and Ny denote the number of elements in the x- or y-direction.
The product Nx Ny gives the total number of elements n. In the following, the
Fig. 8.14 Discretization of the reconstruction plane into grid elements

718 8 Monitoring
transmitting/receiving units are regarded as points, the measuring sections are seen
as straight lines.
ART is an iterative method where the calculated transit times are compared to
the measured times after each step—correction of the element temperatures is then
performed from the results.
8.4.5 Comparison with Measurements from Suction Pyrometry
Figure 8.15 compares temperature curves from suction pyrometry and sonic pyrom-
etry (Derichs et al. 1991). Here the temperature values measured by means of
suction pyrometers at four different points on the front wall of a 1800 t/h boiler
at a depth of 4.6 m are combined to form a curve. The temperature distributions
determined at the same time by sonic pyrometry are also shown in the diagram as
curves.
1250 A
°C x
x
x x
1200
x
x
1150
x x
F
Temperature
Temperature curves Temperature curves

1100 in 4.6 m in 4.6 m
measurement depth measurement depth
1050
20
m
1000
10
measurement depth
950 4.6 m
0
0 10 m 20
Furnace width
900
0 5 10 15 m 20 5 10 15 m 20
Furnace cross-section Furnace cross-section
Suction pyrometers Sonic pyrometry Suction pyrometers Sonic pyrometry
Fig. 8.15 Comparison of suction-pyrometrically determined and sonic-pyrometrically determined

temperature curves, source: (Derichs and König 1990)
The temperature curve determined by suction pyrometry is a flat bow in the

middle of the boiler, but it evinces a steeper drop towards the walls.
The curve determined by sonic pyrometry is bell-shaped in the boiler center, but
it becomes flatter towards the edge and almost vertical towards the walls (Fig. 8.15,
left). A relatively good match can be observed in the right half and in the center.
The cause of the unrealistic flat and vertical curving towards the walls lies in the
mathematical deconvolution approach, since the cosine terms of the Fourier series
set the curve gradients at the furnace wall to zero.
Figure 8.15 (right) compares the calculation results with the two different
deconvolution techniques, based on the same set of integral temperatures in each
case. Curve F reflects the calculated temperature distribution using the Fourier
series expansion, while curve A belongs to the distribution calculated with ART
in connection with a Bézier-algorithm (Löhr 1992).
The temperature curve calculated using the ART-Bézier deconvolution technique
is very similar to that calculated with suction pyrometry. This method thus seems
to be the most appropriate for the reconstruction of temperature curves in large
furnaces.
8.4.6 Optimization of Combustion by Sonic Pyrometry and

Combustion Chamber Simulation or by a Neuronal
Network
Sonic pyrometry offers the possibility of determining the temperature field in a

combustion chamber in the short term. We could attempt to reconstruct the operating
state using the 3D combustion chamber calculation method—but we would only
have partial or inexact information about the boundary conditions (coal flows, air
flows, air temperature at the burners, NOx emissions, SO2 emissions, and unburned
material in the fly ash). A comparison of the measured and calculated temperatures
could be used to vary inaccurate boundary conditions (input parameters) like coal
flows in such a way that computing and measurement values would largely match.
From this initial state, we could now calculate an operating state that would be
favorable or even optimal as regards NOx and SO2 emissions, etc., and even
slagging—and we could then iteratively adjust this by changing, e.g., the coal flows
of the individual mills or the air flows to the burners, etc (Fig. 8.16). A neuronal
network with fuzzy control (Gierend and Born 2001) can be used instead of a CFD
model here—but these techniques are not yet mature, requiring extensive research
and development.
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Sonic pyrometry
3D combustion NOx
NOx - measurement
SO2
chamber Slagging
SO2 - measurement
model Unburned material
in the fly ash
Correction of not exactly-

Process known input parameters
computer such as coal and air
flow etc.
Controller
Combustion
chamber
Fig. 8.16 Optimization of combustion by sonic pyrometry and combustion chamber simulation
(Leithner and Erlmann 1993)
8.5 Validating Measured Data
The term “validation” of measured data means a methodology for deriving a

set of measured data which satisfy balance (mass-, substances-, energy-, and
momentum-) equations, transport (heat and substances) equations, geometrical
and material/media data, thus providing a coherent process image or indicating
that some measurement data lie outside their normal, accepted measurement error
spectra. Assuming that n measurements and l functional relationships (balance
equations, etc.), i.e., constraints of a minimization calculation, are available and
m free variables (not measured variables, see later) do exist, validation is possible
and necessary, if
l<nCm and
l>m
because the measured data will not fulfill the equations because of the unavoidable
measurement errors or because of false measurements. The measured data have to
be corrected. If
lDm
the free variables can be calculated using the l equations and the unavoidable
measurement errors seem to disappear because the free variables are calculated with
such errors, that the functional relationships (balance equations etc.) are fulfilled.
8.5 Validating Measured Data 721
‚reality‘ statistically most

probable process state
balance and transfer

equations include unavoidable
media data (not exact) model ‚measure- measuring errors
geometry ments‘ can include false
(not exact) modelling measurements
(,belief‘) (,sensation‘)
Fig. 8.17 Approach to “reality” (technical and human)
Even false measurements cannot be detected, no validation is possible. A simple

example is the mixing of two fluid flows to a common flow with the mass balance.
P1 Cm
m P2 D m
P3
There is only one equation, i.e., l D 1. If only two flows are measured n D 2
and m D 1. The result is that l D m and no validation is possible. If all three flows
are measured—n D 3 and m D 0—and therefore l < n C m and l > m is fulfilled
and validation is possible and necessary, because the three measurements will not
fulfill the mass balance without correction. Using a correction calculation, non-
contradictory estimated values can be determined from the raw measured values.
These non-contradictory values can be interpreted as the data of the statistically
most probable process state (see Fig. 8.17).
In power plants, validation is used as standard in the evaluation of acceptance
tests since the 2001 release of the final version of VDI guideline 2048, “Uncer-
tainties of measurement during acceptance tests on energy-conversion and power
plants.”
Since C.F. Gauss’s days, the method of least squares has been used to match data
which has been measured several times. The basics of data validation based on the
Gaussian approach and the detailed closed mathematical derivation can be found in
the extensive relevant literature, e.g., Streit (1975), van der Waerden (1977).
In many publications simulated values are compared with measurements, often
without giving the confidence interval of the measurements and nearly always
without validation of the measurements. But it is not really useful to compare
simulation results, which automatically will/should fulfill balance equations, etc.,
with not validated measurements, which do not fulfill the balance equations anyway.
Both, the simulation results and the measurements cannot be trusted really.
722 8 Monitoring
8.5.1 Correction Calculation According to Gauss—Minimizing

the Sum of Error Squares (L2-Norm)
Gauss assumed that a series of measured values consists of n observations b

combined into the vector bE D .b1 ; : : : bn /T . All of these are subject to error and
deviate from their unknown true values x, vector Ex D .x1 ; : : : xn /T .
Furthermore, l functional relationships (balance equations, etc.) exist for the true
values and these are referred to as the model or constraints:
f1 .x1 ; : : : xn / D 0
:: :: (8.16)
: :
fl .x1 ; : : : xn / D 0
or in vector notation:
Ef .Ex/ D 0
If we insert the observed values directly into the system of equations (8.16), the
system will be contradictory due to the inevitable errors of the observations.
The values that satisfy the system of equations are assumed to be the true values
and an optimum set of improvements vi is sought; when linked to the observations
this set results in the true values xi which satisfy the system of equations (8.16) in a
non-contradictory manner. The following therefore applies to these improvements:
Ex D bE C vE
In vice versa form, the observations bi consist of the unknown, true values xi
(which do not cause any contradictions in the system of equations) plus the error ei
bE D Ex C Ee
Regarding the optimization problem, C.F. Gauss (in the early nineteenth century)
proposed the minimization of the sum of the error squares of the observations to
their true values e2i as a possible way to a solution:
X
n X
n
!
e2i D .xi bi /2 D min (8.17)
iD1 iD1
Alternatively, Laplace (at around the same time) postulated the minimization of
the sum of the absolute values of the errors:
X
n
!
jei j D min
iD1
The fact is, however, that the errors are not known and different methods to
determine these “probable errors” are plausible and applicable, but lead to different
“probable errors.” The equation
!
max jei j D min
would also function as an optimization criterion.

The proposal of Gauss provides advantages compared to other formulations: one
important aspect is its continuity, which enables a simpler analytical treatment of
the Gaussian formulation compared to other formulations. Another advantage is the
simplicity of presentation and interpretation in two- or three-dimensional spaces.
8.5.2 Errors and Their Frequency Distribution
The relative frequency of the total error ei is described by means of a continuous

function '.ei /. The probability that an error exists between the boundaries ei and
ei C dei can then be specified with '.ei / dei . The function '.ei / is initially unknown.
In 1809, in his first publication on the correction calculation “Theory of the
motion of celestial bodies” Gauss postulated a priori the following properties for
'.ei /:
• The greater an error in the amount, the less probable it is and infinitely great
errors are impossible, whereas lesser errors are made more often.
lim '.ei / D 0
e!1
lim '.ei / D 0
e!1
lim '.ei / D max

e!0
• Positive and negative errors occur equally frequently, so the function is symmet-
rical.
'.ei / D '.ei /
• The probability that an error between 1 and C1 will occur is always

Z 1
'.ei / dei D 1
1
Gauss derived one function in the above-mentioned treatise (a posteriori) in the

form
a 2 2
'.ei / D p ea ei I a 2 R

724 8 Monitoring
This is known as Gaussian normal distribution—it satisfies all these require-

ments; the function is intended to be the solution for a probability extreme value
problem. Gauss then used this function to derive the method of least squares, solving
a compensating task from Kepler’s laws with this method. However, the reasoning
is very uncertain, so 1821 saw Gauss present a more coherent derivation with the
“Theory of the combination of observations subject to the slightest errors,” that
functions without the special form of the error function (van der Waerden 1977).
The distribution function '.ei / can be arbitrary and does not have to fulfill any
further conditions except that there are no systematic errors—and this means that
the expected values can be considered as being the true values.
8.5.3 Expected Value and Variance of an Error Distribution
The clearest comparison of several similar error distributions with one another can
take place via a characteristic variable. The expected value of an error distribution
'.ei /
Z 1
E.ei / D ei '.ei / dei
1
is unsuitable as an evaluation variable for comparing error distributions: It specifies

the constant part of the errors (the systematic error). If we assume that no systematic
error is present, the integral always takes the value 0. In consequence, Gauss a priori
introduced the expected value of the squares of all errors as an evaluation variable
for the uncertainty of observations.
Z 1
E.e2i / D e2i '.ei / dei D Var.ei / D i2 D s2i
def def
1
The variable i known as the “standard deviation” has the character of an

“average error.” The integral is known as “variance.” The evaluation of the errors
via the average value of the (error) squares plays a fundamental role in the Gaussian
observation and establishes the “method of least error squares.”
8.5.4 Minimization of the Average Value of All Variances
The above principle of error estimation is now applied to the system of equa-
tions (8.16). The required results xi consist of the original values bi and the error
ei . The unknown probability density of the potential occurrence of ei is '.ei /. It is
assumed that this function has the same form for all n error distributions, i.e., the
error distributions are of the same type—the distributions can then be compared with
one another via their variances. The average of all of these variances is the simplest
characterization size, through which all error distributions can be estimated in
concentrated manner. It specifies—as a variance—an average distribution resulting
from all existing distributions—and of the same type as these available distributions.
These observations are now adjusted in such a way that the average distribution has
the minimum possible average error:
!
E.Var.e1 /; : : : ; Var.en // D min (8.18)
1X
n
!
E.Var.e1 /; : : : ; Var.en // D E.e2i / D min (8.19)
n iD1
The measured deviations from the true values .xi bi / are now considered as
average errors i , each defining an error distribution. The following results from the
definition of the standard deviation (see above):
i2 D E.e2i / D .xi bi /2
We now obtain the minimization rule for the method of least squares:
X
n
!
.xi bi /2 D min (8.20)
iD1
8.5.5 Observations in Multidimensional Space
All ei are combined into a vector Ee. If we use the amount of this vector for the
minimization criterion, the result for the minimization problem is as follows:
v v
u n u n
ˇ ˇ uX uX
ˇEeˇ D t ei D t .xi bi /2 D min
2 !
(8.21)
iD1 iD1
X
n X
n
!
) e2i D EeT Ee D .xi bi /2 D min
iD1 iD1
The sum of the error squares is therefore also the scalar product of the transposed
error vector with the same EeT Ee. With the requirement of fulfillment for all model
726 8 Monitoring
equations, we thus obtain (in matrix notation):
! E
Ef .Ex/ D 0 (8.22)
!
eET Ee D min (8.23)
From a mathematical point of view, the problem now lies in the minimum search
on a quadratic form in Rn and the derivation of improvements vE that lead to the
fulfillment of the model equations.
If we assume that the errors ei in all observations are equally probable and
stochastically independent of each other, we can use vE D Ee, requesting the
minimum of the improvements directly. However, the quality of the observations
usually varies from observation to observation. Some observations are accorded
more confidence and some are of lesser quality. We can investigate an observation
experimentally in advance, for instance, and characterize it with an empirically
determined variance s2i as a prediction value for i2 of the true size xi . If observations
with different variances exist, those with a smaller variance (the more trustworthy
examples) should be improved to a lesser extent than those with a larger variance,
which are not so well-founded and should therefore be more freely adjusted. In
addition, the observations are not always stochastically independent of each another.
Correlation exists in common sampling or common reference measurement; and
this correlation can also be taken into account in the choice of the improvements.
Assuming linear dependencies, these relationships can be expressed by a linear
transformation:
vE D A Ee (8.24)
If we now insert this equation into the minimization problem, we obtain:
!
A1 vE/T .A1 vE/ D vET .A1 /T A1 vE D min
With .A1 /T A1 D S1

def
x , this results in the general form of the Gaussian
compensation principle (minimizing the square of the improvements):
!
vET S1
x vE D min
If we assume that the improvements are proportional to the supposed errors of

the observation and we now establish a correlation by multiplying all improvements
with the empirical standard deviations of the respective observations (which pertain
to any standard value a 2 R), the result for the linear transformation vE ! Ee is as
follows:
0 1
s1 ::: 0 0 0
B0 s2 : : : 0 0C
1B
B :
C
C
vE D B 0
aB 0 :: 0 0C C
eE:
@0 0 : : : sn1 0A
0 0 ::: 0 sn
The normalization value a plays no part in the minimization. The covariance

matrix of the uncorrelated data Sx is then:
0 1
s21 ::: 0 0 0
B0 s22 : : : 0 0C
B C
B : C
Sx D B 0
B 0 :: 0 0C C
@0 0 : : : s2n1 0A
0 0 ::: 0 s2n
Taking the correlation via the covariances si;j into consideration, the general valid
form of the empirical “covariance matrix” is
0 1
s21 s1;2 : : : s1;n1 s1;n
B s2;1 s22 : : : s2;n1 s2;n C
B C
B :: :: : : :: :: C
Sx D B
def
B : : : : : C C
(8.25)
@sn1;1 sn1;2 : : : s2
sn1;1 A
n1
sn;1 sn;2 : : : sn;n1 s2n
The characteristic distribution parameters of the n-dimensional random variables

with the distribution density '.e1 ; : : : en / are
Expected value of the component i
Z 1 Z 1
E.ei / D ::: ei '.e1 ; : : : en / de1 ; : : : den
def
(8.26)
1 1
Variance of the component i

Z 1 Z 1
E.e2i / D ::: e2i '.e1 ; : : : en / de1 ; : : : den D Var.ei / D i2 D s2i
def def
(8.27)
1 1
“Covariance” as a measure for the stochastic dependency of the component i on

the component j:
Z 1 Z 1
E.ei ej / D ::: ei ej '.e1 ; : : : en / de1 ; : : : den D Cov.ei ; ej / D i;j D si;j
def def
1 1
(8.28)
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The equalization problem is now as follows:
! E
Ef .Ex / D 0 (8.29)
!
vET S1
x vE D min (8.30)
8.5.6 Solution of the Minimization Problem
The model or constraints (8.29) are in the form of algebraic equations, but the further
treatment of these is complicated in this form. This is why the auxiliary conditions
are first linearized as per Taylor series, assuming reasonable accuracy around the
observation point. The following then applies for the ith model equation:

E C @fi @fi
fi .Ex/ fi .b/ .x1 b1 / C C .xn bn /
@x1 Eb @xn Eb
And in matrix notation:
Ef Ef .b/
E C Jx vE (8.31)
with the functional or Jacobian matrix Jx

0 @f @f1
1
: : : @x
1
@x1
B : : : C
n
Jx D B
@ :: : : :: A
C (8.32)
@fl @fl
@x1
: : : @xn E
b
The system of equations consisting of Eqs. (8.29) and (8.30) can be solved with
the Lagrange multiplier rule (Bronstein et al. 2000). For this extreme value problem
with constraints:
!
vET S1
x vE D min (8.33)
Ef .b/ ! E
E C Jx vE D 0 (8.34)
the (scalar) Lagrange function (which we wish to minimize) with the Lagrangian
E is
multiplier
E0 .E ED!
v / D vET S1
x vE 2 .Ef .b/
E C Jx vE/ min (8.35)
With regard to the next calculation step, it is still useful to write the prefactor
2 before the bracket. The extreme value problem with constraints is thus reduced
to a minimum search in several variables. An extreme value is known to exist

where the gradient is grad.0 .Ev // D 0. With the quadratic covariance matrix S1
x
T 1 1
v Sx vE/ D 2 Sx vE. And grad.Jx vE/ D JTx . This results in:
is grad.E

T E !
v // D 2 S1
grad.0 .E x v
E J x D 0E
or, converted:
E
vE D Sx JTx (8.36)
Inserted into Eq. (8.34)
ED
Ef .bE / C Jx Sx JTx ! E
0
or:

E D Jx Sx JT 1 Ef .bE /
(8.37)
x
Substitution back into Eq. (8.36) gives us the calculation rule for the vector of the
improvements of the measured values:
1
vE D Sx JTx Jx Sx JTx Ef .bE / (8.38)
Due to the initial linearization, only an approximate solution for Ex is calculated

using Eq. (8.38)—this solution must be taken as bE for the next iteration step.
8.5.7 Evaluation of Acceptance Tests—VDI 2048
Large-scale heat and power plants are redesigned and manufactured for each
new application. It is therefore not possible to make any statement regarding the
fulfillment of certain guaranteed technical properties based on a comparison of
identical versions (as is otherwise practiced in most cases). The determination of
guaranteed values such as efficiency, performance, and emissions must therefore
always be carried out by measuring the already-running plant—in other words,
through an “acceptance test.” The results of acceptance tests must therefore be
particularly reliable and should reflect the technical characteristics and conditions
as faithfully as possible.
The reliability of any measurement result can be increased by considering
multiple independent measurements of the relevant parameter. In this way, the
unknown deviations that arise through, e.g., joint instruments, joint sampling, the
use of common measurement methods, common processing errors, etc., are all
730 8 Monitoring
quantified and avoided where possible (DIN 1319-3 1996-05; DIN 1319-4 1996-
05).
Depending on the process involved, acceptance tests on quasi-stationary flow
processes are always subject to time fluctuations. The multiple acquisitions of
the measured quantity must therefore be carried out simultaneously with different
measuring devices, different device installations, and different measurement meth-
ods. In practice, however, this is hardly feasible because of the large number of
measurements that have to be acquired during acceptance tests. Information about
the uncertainty of the result of the acceptance test must thus be primarily limited
to plausible assumptions about the unknown systematic measurement deviations,
which are based, for example, on the information provided by the manufacturers of
the measurement instruments.
In the past, direct verification of the validity of these assumptions was not
possible. In order to at least enable the detection of gross errors, additional
measurement quantities were acquired, which exceed the quantities needed for the
particular evaluation. In the 1970s, the progressive use of IT in the evaluation of
acceptance tests made it possible to apply the Gaussian compensating calculation
(Sect. 8.5.1) to all the measurement data of an acceptance test (Streit 1975).
2001 saw the establishment of a general-purpose estimation method in computer-
friendly form with the final version of the VDI guideline 2048, “Uncertainties
of measurement during acceptance tests on energy-conversion and power plants.”
This method enables the evaluation of all measurement quantities resulting from an
acceptance test.
The VDI guideline 2048 covers the following issues:
• Planning and preparation of acceptance tests,
• Physical basics,
• Computational detection of the measurement uncertainties,
• Quality control and improvement of the measured values by means of compen-
sating calculation,
• Evaluation of the guarantee fulfillment,
• Measurement uncertainties in special measurements.
8.5.8 Determining Non-Contradictory Estimated Values
The vector of true values Ex (which fulfill all side conditions (constraints) in non-
E
contradictory manner) is calculated from the vector of observations b:
1
Ex D bE C vE D bE Sx JTx Jx Sx JTx Ef .bE / (8.39)
The vector vE is known as the vector of improvements (cf. also Eq. (8.38)). Sx is
the empirical covariance matrix of the measured quantities, Jx is the Jacobian matrix
(the functional matrix of the constraints), and Ef .b/

E is the vector of the contradictions
resulting from the fact that the observations do not satisfy the constraints.
A linearization was performed when the equations were derived—this is why
only an approximate solution for Ex is calculated, and subsequent iteration is
required: The calculated Ex is taken as bE for the next iteration step. The iteration
is stopped when the amount of the vector of improvements is less than a predefined
limit.
The uncertainty of all non-contradictory true values is specified with their
covariance matrix (which is the smallest under the given conditions):
1
SxN D Sx Sv D Sx Sx JTx Jx Sx JTx Jx Sx (8.40)
8.5.9 Evaluation of the Observations
For technical measurements, the uncertainty of an observation is conventionally

specified by the “95 % confidence intervals” (and not by the standard deviation).
bi ˙ V95;i
V95;i is the interval where 95 % of all values occur. The range of V95;i is usually
given as an estimate based on empirical values, taking into account the measuring
devices and methods used, etc.
Under the condition of the Gaussian normal distribution, the following applies
for the distribution density:

1 1 b2i
'.bi / D q exp 2 (8.41)
2s2i 2 si
And from the distribution sum resulting from this density function
Z CV95;i
1 1 b2i !
q exp 2 dbi D 0:95 (8.42)
2s2i V95;i 2 si
we now obtain (with the aid of the error integral table (Bronstein et al. 2000)) the
relationship between the prediction value of the standard deviation and the 95 %
confidence interval:
q
jV95;i j D 1:96 s2i (8.43)
An observation is considered usable if its improvement does not exceed the

95 % confidence interval (which is calculated from the covariance matrix of the
732 8 Monitoring
improvements Sv ).
ˇ ˇ
ˇ ˇ
ˇ v ˇ !
! ˇ i ˇ
vi V95;v;i ! ˇ q ˇ 1:96 (8.44)
ˇ s2 ˇ
ˇ v;i ˇ
s2v;i are the diagonal elements of the covariance matrix of the improvements (see
Eq. (8.40)). If the above criterion is violated, either the observation value bi or the
prediction value of the associated variance s2i should be regarded as being uncertain.
8.5.10 Validated Measurement Result
With the specification of the associated confidence interval, the most probable
measurement result (taking into consideration the known uncertainties of the
observations and all side conditions) is as follows:
q
xi ˙ V95;Nx;i D xi ˙ 1:96 s2xN ;i (8.45)
s2xN ;i are diagonal elements of the covariance matrix of the non-contradictory esti-
mated values (see Eq. (8.40)).
8.5.11 Minimizing the Sum of the Absolute Values (L1 Norm)
As already mentioned, minimizing the sum of the absolute values of the errors was
proposed by Laplace at roughly the same time as Gauss proposed minimizing the
sum of the (error) squares (L2 Norm).
Here the Iteratively Re-weighted Least Squares method (IRLS) can be used. As
per the IRLS method, the errors/improvements are first determined in accordance
with the L2 Norm; they are then weighted by the inverse of the square root of the
(error) squares and again iterated—this results in the minimization of the absolute
values of the errors/improvements (L1 Norm).
In this way, the good convergence of the Gaussian method (result of continuity)
is used from the start and we only go to the L1 Norm in the second step.
8.5.12 Example: Applying the Above to a Heat Recovery Steam

Generator
In Witkowski (2006) the measured values of a heat recovery steam generator were
validated (as per VDI 2048) by minimizing the sum of the (error) squares (L2
Norm), taking into account the covariance matrix of the measured amounts. The
effects of measurement errors were also tested, by deliberately inserting errors into
individual measuring values.
In Apascaritei (2008) the IRLS method was also applied to the same calculations,
thereby comparing the L1 and L2 Norms.
As expected, the errors in the case of the L2 Norm are more intensively
distributed to other measurement points than in the case of the L1 Norm, because
the square of one single large error naturally exerts more influence on the overall
result than the absolute value does. This means that when using the L1 Norm,
the measuring point that has an abnormally high measurement error (and should
therefore be replaced or repaired) can be found with a high degree of probability
and without any additional measurements having to be made. This is shown in the
following Figs. 8.18 and 8.19.
In Fig. 8.18, large deviations are evinced by the L2 Norm at 5 measurement
points, but only at 2 measuring points by the L1 Norm. However, the greatest
deviations identified by both the L1 and the L2 Norm lie at the “correct” measuring
point.
In Fig. 8.19, the L2 Norm evinces again large deviations at 5 measurement points,
whereby the maximum deviation lies at the “correct” measuring point. The L1 Norm
delivers the error in almost “correct” value at the “correct” measuring point.
It would be interesting to ascertain whether or not an L1/2 Norm (i.e., the
minimization of the sum of the square roots of the errors’ absolute values) would
L2-Norm L1-Norm
tHDFDhiES
tZUEDhiES
tNDSPW
tNDDvoNDUE
tNDDhiNDUE
tRGaus
tDhiHDUE
tDvoHDUE
tVVhiNDECO
tHDSPW
tRGein
tWhiKDVW
tWvoKDVW
tZUEDvoZUE
tZUEDhiZUE
tWhiHDECO 1
tWvoHDECO3
0 0.5 1 1.5 2 2.5 3 3.5 4
Fig. 8.18 Validation result in the case of a deliberate error of 5 ı C in temperature, after the
injection of the high pressure superheater (tHDFDhiES)(Apascaritei 2008)
734 8 Monitoring
L2-Norm L1-Norm
tHDFDhiES
tZUEDhiES
tNDSPW
tNDDvoNDUE
tNDDhiNDUE
tRGaus
tDhiHDUE
tDvoHDUE
tVVhiNDECO
tHDSPW
tRGein
tWhiKDVW
tWvoKDVW
tZUEDvoZUE
tZUEDhiZUE
tWhiHDECO1
tWvoHDECO3
0 1 2 3 4 5 6 7 8 9 10
Fig. 8.19 Validation result in the case of a deliberate error of 10 ı C in the low-pressure
feedwater temperature (tNDSPW), (Apascaritei 2008)
indicate the “correct” measuring point with the “correct” errors even better than the
L1 Norm does.
8.5.13 Use of Simulation Programs (Cycle Simulation

Software) for Validation
Simulation programs are using the same balance and transport (heat and substances)
equations, geometrical and material/media data as necessary for validation. For, e.g.,
connecting submodels the so-called free variables are used, which are usually not
all measured.
The functional matrix F of a system, e.g., a power cycle, is represented by
the following Jacobian matrix (not identical with the Jacobian matrix given in
Eq. (8.32)). The number of linearized constraints is l (like the Jacobian matrix
in Eq. (8.32)), the number of measured values is n (like the Jacobian matrix in
Eq. (8.32)), but the functional matrix F in addition contains the free variables, their
number being m:
2 3
@f1 @f1 @f1 @f1
6 @x @xn @y1

@ym 7
66
1
:: : : :: 7
7
F D Fx Fy D 6 ::: : : : ::
: : : : 7 (8.46)
6 7
4 @fl @fl @fl @fl 5

@x1 @xn @y1 @ym
Fx being identical with Jx (Eq. (8.32)). There exist three different algorithms to
solve the validation problem using the functional matrix F.
Elimination Algorithm According to Streit (1975)
The functional matrix F is reduced to Fx D Jx in two steps. Firstly all lines

(equations) with no input of measured values and therefore linear dependent from
another line (equation) are eliminated. This results in columns with only zeros
representing free variables. Secondly these free variables are eliminated too.
Coupling with Lagrange multiplier E gives the following equation system:

" # " #
S1 T
x Fx vE 0E
Fx 0 E D Ef .Ex/

(8.47)
Sx being the empirical covariance matrix and Fx being the linearized side condi-
tions (Jacobian matrix of the constraints) for the measured data. The improvements
vE are calculated according Eq. (8.38), added to the original measured values b, E
resulting in the true (validated) values Ex.
Ex D bE C vE
The free variables Ey are afterwards calculated with the true (validated) values Ex.
According to VDI (2048) the covariance matrix of the improved measured values
will be calculated as follows:
Sx D SxDb Sv D SxDb .Fx SxDb /T .Fx SxDb FTx /1 .Fx SxDb / (8.48)
Epsilon (1/!) Algorithm According to Witkowski (2006)
The Epsilon algorithm avoids the elimination of free variables by assigning to

them very big variances via the factor !. The algorithm distinguishes only between
measured values and fixed values. Free variables are treated as measured values with
a very big confidence interval.
736 8 Monitoring
But the factor ! cannot be chosen infinitely big, because of the numerical
representation in the computer, especially because in the next step of the calculation
the inverse value has to be calculated.
When choosing the factor ! one has to consider that between ! and the other
values of Sx there should exist a difference of some orders of magnitude. In
Witkowski (2006) ! 107 is proposed not to influence the calculation results.
If the factor ! is too small the free variables have an influence on the improvements
of the measured values, which is not negligible. Changing, e.g., from the unit km to
mm could have such an adverse effect, if ! is not properly adapted. The algorithm
leads to the following equation system for validation:
" #" # " #
S1 T
x;y Fx;y vE; w
E 0E
E D (8.49)
Fx;y 0 E
f .Ex; Ey/

Sx 0 Sx 0
Sx;y D (8.50)
0 !E 0 Sy
Ex D bE C vE (8.51)
Ey D yE0 C w
E (8.52)
In this system of equations Sx;y is the empirical covariance matrix of the measured
valuesEx and the free variable Ey. vE is the vector of the improvements of the measured
values and w E the vector of the improvements of the free variables.
According to Witkowski (2006) measured values and free values are treated
together. Therefore the covariance matrix of the measured values is
Sx D SxDb .Fx SxDb /T .Fx SxDb FTx C !Fy Sy FTy /1 .Fx SxDb / (8.53)
Fx SxDb FTx corresponds to the calculation of the improvements of the measured

values whereas !Fy Sy FTy corresponds to the calculation of the improvements of the
free variables. The factor ! provides a very big variance/confidence interval for the
free values.
Z-Algorithm
The idea of the Z-algorithm is based on the fact, that during the validation
calculation only the inverse of the covariance matrix is used, and therefore it is not
necessary to use a very big value for the confidence interval of the free variables but
simply zero for the inverse values (Hauschke et al. 2013; Hauschke 2014; Zander
et al. 2013).
The Z-matrix Z contains the inverse of the empirical covariance matrix of the
measured values S1 , the inverse of the covariance matrix of the free variables
S1
y D 0, and the linearized constraints of the measured values Fx and of the
free values Fy . The improvements are calculated by solving the following equation
system. In this equation system possible errors and mistakes can arise from certain
areas of the matrix and the right hand vector.
2 3
S1 0 FTx 2 3
„ƒ‚…
x 2 3 0E
6 7 vE
6 confidence intervals 7 6 7
6 0E
6 0 S1
y D0 FTy 7 6 7 6
74wE5D6
7
7 (8.54)
6 7 E 4 Ef .Ex; Ey/ 5
4 Fx Fy 0 5 „ ƒ‚ …
„ƒ‚… „ƒ‚… false measurements
modeling mistakes modeling mistakes
„ ƒ‚ …
Z-matrix

" #

Ex bE vE
D C (8.55)
Ey Ey0 wE
To calculate the covariance matrix Sx of the improved measured values and of

the improved free values Sy the zero matrix, the identity matrix, and projections are
used.
2 3 2 3
1 0 0 0 0 0
6 7 6 7
E D 4 0 ::: 0 5 0 D 4 0 ::: 0 5 (8.56)
0 0 1 0 0 0
h i h i h i
Px D Ex 0E 0E Py D 0E Ey 0E P D 0E 0E E (8.57)
vE.x/ D .Px Z1 PT / Ef .Ex; Ey/ (8.58)
E
w.x/ D .Py Z1 PT / Ef .Ex; Ey/ (8.59)
T
@Ev @E
v
Sx D SxDb Sv D SxDb SxDb (8.60)
@Ex @Ex
Sx D SxDb .Px Z1 PT / .Fx SxDb FTx / .Px Z1 PT /T (8.61)
T
@wE @w E
Sy D SxDb (8.62)
@Ex @Ex
Sy D .Py Z1 PT / .Fx SxDb FTx / .Py Z1 PT /T (8.63)
738 8 Monitoring
The calculation of Sx and Sy is different. The covariance matrix of the improved

measured values Sx is calculated as difference between the covariance matrix of
the measured values SxDb and the covariance matrix of the improvements Sv . The
covariance matrix of the improved free variables Sy is not calculated as difference.
For the calculation of the covariance matrix of the measured values projection
Px is necessary. For the calculation of the covariance matrix of the free variables
projection Py is necessary. For both covariance matrices projection P is needed
also.
Examples Using Z-Algorithm
Two examples will be shown in the following chapter. The first example is a simple
tube with two measured flow values and a free flow value between the measured flow
values. With this very simple example all steps of the Z-algorithm are demonstrated
in detail. As already mentioned the free value has not to be eliminated but is part
of the solution. The second more complex example is the water-steam cycle given
in the VDI (2048). The results of the Z-algorithm are compared with the results
provided in the VDI (2048).
Flow in a Tube
As first example flow measurements in a single tube are presented, see Fig. 8.20.
The measured values are 14 kg/s and 15 kg/s. The confidence interval are
k.mP 1 / D ˙1 kg/s and k.m
P 2 / D ˙1 kg/s. Between both measurements a correlation
of 24 % is assumed. The values are rounded. The covariance matrix Sx and the
inverse covariance matrix S1 x are calculated with the 95 % probability criterion
flow measurement 1 free variable flow measurement 2
.
m1
.
m3
.
m2
14 + 1 kg/s 15 + 1 kg/s
Fig. 8.20 Example: flow in a tube with two measured values and one free value
resulting in
2 2 3
k.mP 1/ P 1 / k.m P 2/
6 1:96
0:24 k.1:96
m
1:96 7
SxDb D 4 2 5
k.mP 1/ k.mP 2/ k.mP 2/
0:24 1:96 1:96 1:96
" 1:0 2 #

1:0 1:0
0:24 1:96 0:26 0:06
D 1:96 1:0 2 1:96 D (8.64)
0:24 1:0
1:0
1:96
1:96 1:96
0:06 0:26

1

0:26 0:06 4:08 0:98
S1 D D (8.65)
xDb
0:06 0:26 0:98 4:08
The model equations are given as the following implicit equations:
0 Dm
P1 m
P3 (8.66)
P2 m
0 Dm P3 (8.67)
The functional matrix is the Jacobian matrix of these two model equations
2 Fy
3
‚
Fx
…„ ƒ ‚ …„ ƒ

6 @.Eq. (8.66)/ @.Eq. (8.66)/ @.Eq. (8.66)/ 7 1 0 1
F D Fx Fy D 4 5 D (8.68)
@mP1 @mP2
@.Eq. (8.67)/ @.Eq. (8.67)/
@mP3
@.Eq. (8.67)/
0 1 1
@mP1 @mP2 @mP3
Applying the Z-algorithm according to Eq. (8.54) following system of equation

results:
2 32 3 2 3
4:08 0:98 0 1 0 0:5 0
6 0:98 4:08 0 0 1 7 6 0:5 7 6 0 7
6 76 7 6 7
6 76 7 6 7
6 0 0 0 1 1 7 6 14:5 7 D 6 0 7 (8.69)
6 76 7 6 7
4 1 0 1 0 0 5 4 2:4125 5 4 14 5
0 1 1 0 0 2:4125 15
2 3 2 3 2 3

" #
14 0:5 14:5
Ex E
b vE
D C D 4 15 5 C 4 0:5 5 D 4 14:5 5 (8.70)
Ey Ey0 wE
0 14:5 14:5
The Lagrangian multipliers E are of no interest and therefore not shown in

Eq. (8.70). The covariance matrix of the improved measured values Sx is calculated
740 8 Monitoring
as shown in the following Eq. (8.71) to Eq. (8.73):

3T 2
2 31 2 3
10 4:08 0:98 0 1 0 00
6 0 1 7 6 0:98 4:08 0 0 1 7 6 0 0 7
6 7 6 7 6 7
1 T 6 7 6 7 6 7
Px Z P D 6 0 0 7 6 0 0 0 1 1 7 6 0 0 7
6 7 6 7 6 7
40 05 4 1 0 1 0 0 5 4 1 0 5
00 0 1 1 0 0 01

0:5 0:5
D (8.71)
0:5 0:5

T

10 0:26 0:06 10 0:26 0:06
Fx Sx Fx D
T
D (8.72)
01 0:06 0:26 01 0:06 0:26

0:26 0:06 0:5 0:5 0:26 0:06 0:5 0:5
Sx D SxDb Sv D
0:06 0:26 0:5 0:5 0:06 0:26 0:5 0:5

0:26 0:06 0:10 0:10 0:16 0:16
D D (8.73)
0:06 0:26 0:10 0:10 0:16 0:16
The improved covariance matrix (in this simple case only one value) of the free
variables is calculated according the following equations:
Sy D .Py Z1 PT / .Fx SxDb FTx / .Py Z1 PT /T (8.74)
2 3T 2 31 2 3
0 4:08 0:98 0 1 0 0 0
6 0 7 6 0:98 4:08 0 0 1 7 6 0 07
6 7 6 7 6 7
6 7 6 7 6 7
Py Z1 PT D 6 1 7 6 0 0 0 1 1 7 6 0 0 7 D 0:5 0:5
6 7 6 7 6 7
405 4 1 0 1 0 0 5 4 1 05
0 0 1 1 0 0 0 1
(8.75)

0:26 0:06 0:5
Sy D 0:5 0:5 D Œ0:16 (8.76)
0:06 0:26 0:5
The confidence intervals according to the 95 % probability criterion can be cal-

culated from the covariance matrix of the improved measured values Sx according
to the following equation:
p
k.xi / D 1:96 Sx;ii (8.77)
p
k.mP 1 / D k.m
P 2 / D k.m
P 3 / D 1:96 0:16 D 0:78 in kg/s (8.78)
After validation the non-contradictory measured values are
P1 D m
m P2 D m
P 3 D 14:5 ˙ 0:78 in kg/s (8.79)
The variances and the confidence intervals are reduced. The advantage of the
Z-algorithm compared to the elimination algorithm is that the free variables need
not to be eliminated, the simulation model can be used directly, and the free values
are part of the solution. The advantage of the Z-algorithm compared to the Epsilon
algorithm is that the free values do not influence the validation of the measured
values anyway, because ! ! 1 in the Z-algorithm.
Water-Steam Cycle According to VDI (2048)
The example of the VDI (2048) (see Fig. 8.21) was programmed in ENBIPRO and
solved using the Z-algorithm. In ENBIPRO a system of more than 750 equations
are used because many free variables do exist.
The comparison of the results of the ENBIPRO/Z-algorithm validation with the
results given in the VDI (2048) (results of the calculation with a system of equations
reduced by elimination) shows very good accordance; beside one difference in m PV
due to truncation at the third position after decimal point the result are the same, see
Table 8.2.
Final remarks:
Three algorithms have been presented, which allow the use of cycle simulation
programs for validation by deriving the system of equations for the validation from
the system of equations of the simulation:
0.2 mloss
Tap: Tap
0.2 mloss ECO: Economizer
m LS,1 m LS,2
RH HP: High pressure
RH IP: Intermediate pressure
LP: Low presseure
RH: Reheater
HP IP LP G
Boiler 1 Boiler 2 MC Main condensate
aC: Auxiliary condensate
feed: Feed water pump
mSeg LS: Live steam
loss: Losses
0.4 mloss Seg: Shaft sealing
Eco 3 0.2 mloss
mTap7
Eco 2
mTap6
Eco 1 Condenser
mTap5 M
m HP,aC
m feed,I m feed,II
M M
m loss m MC
Fig. 8.21 Power plant flow scheme according to VDI (2048) adapted by Westerloh (2012)
742 8 Monitoring
Table 8.2 Comparison of the results of the ENBIPRO/Z-algorithm validation with results given
in VDI 2048-1 (Westerloh 2012)
ENBIPRO VDI-2048-1 Difference in %
Variable True Improved True Improved True Improved
name measured confidence measured confidence measured confidence
value interval value interval value interval
P LS;1
m 44:696 1:611 44:696 1:611 0:0 0:0
P LS;2
m 44:123 1:611 44:123 1:611 0:0 0:0
P feed;I
m 44:643 0:425 44:643 0:425 0:0 0:0
P feed;II
m 44:386 0:424 44:386 0:424 0:0 0:0
P loss
m 0:5245 0:105 0:524 0:105 0:1 0:0
P MC
m 70:005 0:615 70:005 0:615 0:0 0:0
P Tap5
m 4:391 0:057 4:391 0:057 0:0 0:0
P Tap6
m 3:744 0:057 3:744 0:057 0:0 0:0
P Tap7
m 10:364 0:133 10:364 0:133 0:0 0:0
P HP;aC
m 18:499 0:137 18:499 0:137 0:0 0:0
P Seg
m 2:092 0:272 2:092 0:272 0:0 0:0
• Elimination algorithm,
• Epsilon algorithm, and
• Z-algorithm.
There do exist also other possibilities, the Z-algorithm is mathematically exact,
numerically efficient, and generally applicable; it is the most elegant one and
probably the fastest.
In the case that the F matrix has not the full order and cannot be inverted (can
happen, if a linearly dependent equation is contained) the under determined system
can be made solvable by a singular value decomposition. The runtime can be further
reduced, e.g., by using the LU-decomposition for calculating inverse matrices. In
addition it was found that
2
k.xi /
.Sx /ii D .Z1 /ii D (8.80)
1:96
In general also dynamic validation is possible, if instead of stationary balance

equations dynamic balance equations are used. The advantages are
• no steady-state necessary for validation measurements and
• heat and mass storages are part of the results especially important for optimizing
dynamic operations, e.g., startups, load changes, and the control systems.
Generally dynamic operations can be accelerated.
This can reduce costs and lead to improved market opportunities.
8.6 The Tasks of a Monitoring, Protection, and Control System for. . . 743
8.6 The Tasks of a Monitoring, Protection, and Control

System for Turbomachinery
Modern turbomachines have increasingly smaller gaps between the rotor and the
housing; this minimizes leakage loss, thereby achieving maximum efficiency. On the
other hand, as a result of these small gap, long waiting times after a shutdown and
before a restart have to be observed. This may not be allowed to take place. Usually
startup, shutdown, and load changes should be carried out as quickly as possible, but
without unacceptable lifetime consumption. Damage caused by excessive rubbing
or even friction between the rotor and the housing must be absolutely prevented.
In this context, monitoring means the monitoring of stresses and strains due to
pressure, temperatures, or temperature differences and in the case of the rotor also
centrifugal forces and finally the monitoring of lifetime of the housing and the rotor.
During diagnosis, the information collected is analyzed to identify possible short-
term (e.g., rubbing of the rotor on the housing) or long-term damage (e.g., fatigue
fractures) in good time and to prevent it from happening by means of regulation and
control interventions.
Monitoring and diagnostic systems that measure vibrations in turbomachinery
have been in use for a long time now (see Sect. 8.1). Lifetime monitoring of thick-
walled components has also been state of the art in boilers for quite some time (see
Sect. 8.2).
In contrast, the gap size and the lifetime consumption of turbomachines—and
especially feedwater pumps—are only monitored during commissioning, if at all.
This is due to the fact that the gap size is such that there is hardly access to perform
a measurement procedure and the complexity of the geometry also makes stress
analysis and lifetime calculation very difficult.
The thesis of Ahmed (2010) presents highly detailed CFD flow and FEM solid
body simulations for a feedwater pump. For continuous monitoring, however,
these complex and extensive calculations are unsuitable, because even on very fast
computers they are currently not realtime capable. Figure 8.22 shows an overview
of the calculations performed.
This lack of realtime capability is the reason why a very simplified model
was used in Ahmed (2010) in order to estimate the temperature distributions very
3D solid-state bodies 3D solid-state network

(rotor + housing) 3D fluid areas 3D fluid area network
Stresses and CFD calculation of

Finite element calculation
deformations in the pressure and
of temperature distribution
housing and rotor temperature distribution
Fig. 8.22 Coupled FVM-FEM simulation of the hydraulic and thermo-mechanical behavior of a
feedwater pump (Ahmed et al. 2010)
744 8 Monitoring
200
Temperature [°C]
150
100
WADAR
ANSYS
Analytical solution
50
0 0,5 1 1,5 1 2,5
4
Time [s] x 10
Fig. 8.23 Interior housing wall temperature with a temperature step change in the contacting fluid:
Comparison of FEM calculation (ANSYS) with the calculation of the specific numerical simulation
program WADAR, as well as with an analytical solution (Ahmed 2010)
200
180
160
Temperature [°C]
140
120
100
80
60
WADAR
40 ANSYS
Analytical solution
20
0 0,5 1 1,5 1 2,5
4
Time [s] x 10
Fig. 8.24 Integral housing wall average temperature with a temperature step change of the
contacting fluid (Ahmed 2010)
accurately. Figure 8.23 shows a comparison between the pump housing’s inner
wall temperature, calculated with (i) an FEM simulation, (ii) a special numerical
program, and (iii) an analytical solution—a temperature shift in the contacting fluid
was used for all three calculations.
The degree of accuracy in matching is acceptable. The difference between
this inner wall temperature and the integral average temperature (see Fig. 8.24) is
proportional to the thermal stress.
The foundation is thus laid for the following five criteria in the monitoring of a
turbomachine or feedwater pump (using just a few selected measuring points):
1. Wall temperature differences in the housing

2. Wall temperature differences in the rotor
3. Temperature differences between the housing and rotor
4. Asymmetrical temperature distribution in the rotor
5. Asymmetrical temperature distribution in the housing.
The first two criteria relate to the lifetime consumption, according to EN 12952
(2011), TRD 301 (1975), TRD 508 (1978). The other three criteria focus on the gap
width between the rotor and housing, or friction between rotor and housing. The
program sequence for lifetime monitoring is shown in the following Fig. 8.25.
Figures 8.26 and 8.27 show the meaning of criteria 3–5.
Figure 8.28 shows the structure of a system for turbomachine monitoring,
diagnostics, protection, and control.
To determine the allowed temperatures and temperature gradients, a similar
approach was used to that used in Trautmann (1988): an easily invertible method
was sought to calculate the temperature distribution, etc., and found in the N-layer
Temperature of the outer surface Material

Geometric characteristic
Pressure
information values
Mass flow
WADAR
Time-varying temperature
Wall temperature difference
distribution
LIMPRO
Information about Lifetime consumption

mechanical and thermal caused by: - fatigue
stresses - creep
Fig. 8.25 Software combination of wall temperature difference and lifetime consumption calcu-
lation (Ahmed 2010)
Fig. 8.26 Criterion 3: Temperature difference between the housing and rotor (Ahmed 2010)
746 8 Monitoring
Fig. 8.27 Asymmetrical temperature distribution in the rotor and housing (Ahmed 2010).
(a) Criterion 4. (b) Criterion 5
Monitoring of Monitoring of
lifetime consumption the gaps
Measured
temperatures of
the outer pump
Temperature Housing T N Thermal and
surface
distribution in the pump Rotor T N mechanical Gaps between the
Power plant system
housings and rotors stresses housing and rotor

Measured and expansions
fluid temperature
Measured
operating pressure Permissible stresses
Permissible
Free stresses
size of gaps
(TRD and EN standards)
Measured
rotational speed
Controller Permissible time-dependent temperature

gradients - Free temperature
Fig. 8.28 System for turbomachine monitoring, diagnostics, protection, and control (Ahmed and
Leithner 2010)
model of a hollow cylinder (Ahmed 2010). The state space representation of this
model is given by the following two equations:
dTN
D C TN C D Tf (8.81)
d
TEout D F TN C G Tf (8.82)
Here TN are the temperatures of the N-layers as a state vector, Tf is the fluid
temperature as an input variable, TEout is the output vector of the temperatures we
require, C is the state matrix, D is the input matrix, F is the output matrix or vector,
and G is the feed-through matrix or vector.
Figure 8.29 shows the behavior of the feedwater pump in block K of the Nieder-
außem (RWE) power plant—here the temperature Tfc;sd (allowance of temperature
during shutdown for 2000 load cycles) and therefore also the temperature Tfr;compl;sd
Power [MW] Feedwater termperature[°C]

800 200
700 190
180
600
170
500
160
400 150
300 140
130
200
120
100
110
0 100
1 50 99 148 197 148 295 148 393 442 491 540 589 1 50 99 148 197 148 295 148 393 442 491 540 589
Time [min] Time [min]
Tfc [°C] x 10
8
cas,th
[Pa]
200 5
100
Permissible load cycles = 2000
0 0
Tfc
-100 Tfc, start
Tfc,sd
-200 -5
100 200 300 400 500 600 100 200 300 400 500 600

Tfr, Rt [°C] x 10
7
cas,Dr [Pa]
200 6
100
4
0
2
-100
-200 0
100 200 300 400 500 600 100 200 300 400 500 600
Tfr, compl [°C] x 10
9 cas,compl [Pa]
1
cas,fc,start
100 cas,fc,sd
0,5 cas,compl
0 0
Tfr, compl, start -0,5

-100
Tfr, compl, sd
-1
100 200 300 400 500 600 100 200 300 400 500 600
Tcas,inl and Tcas [°C] Change in length [ m]

200 500
400
150
Current gap size
300
Thermal expansion
100
200 Expansion due to
Tcas,inl rotation
50 100
Tcas
0 0
100 200 300 400 500 600 100 200 300 400 500 600
Fig. 8.29 Feedwater pump shutdown in Block K of the RWE Niederaußem brown coal-fired
power plan (Ahmed et al. 2010)
cross the zero line. This means that the lifetime consumption was greater than that
which is permissible for 2000 load cycles.
Chapter 9
Checking Results, Accuracy, and Assessment
In the final chapter of this book, we have put together a few suggestions and thoughts
regarding the issue of checking results, accuracy, and assessment.
As the interested reader has no doubt ascertained, besides the self-written
software, there exist a large number of commercial and freeware software programs
for the calculation of the widest range of tasks in energy and process engineering.
In most cases users will find commercial or freeware software that can perform the
tasks suggested below (if the users do not write UDFs themselves). Nevertheless,
the pure program user must still be aware of the models to use (e.g., radiation or
turbulence models), in order to make the correct model selection for the task at
hand [see also (Hölling and Herwig 2004)]. And pure program users cannot be
spared questions like defining the abort criterion parameter, etc.—there are some
things which they have to do themselves, without the help of programs.
The following list makes no claim to completeness, but it should provide the
reader with some assistance:
• Phenomena which are not (or no longer) included in the simplified balance
equations—these of course cannot be calculated. If, for example, the momentum
conservation law has been simplified, fast pressure oscillations can either not be
calculated correctly or not at all. Before using a program, it is therefore necessary
to always consider whether the underlying models are sufficient to perform
the desired simulations—and if necessary, the models must be supplemented
accordingly. Evidence that the models are too simplistic is occasionally shown by
the fact that physical characteristics—which could have an impact on the result—
are not even required as input variables in the calculation. Caution should also
be exercised with calculations in the supersonic range, pressure surges, and with
unsuitable turbulence models.
• Overall balances should also always be made throughout the entire simulated
area, or over the entire boiler area or entire power plant. In the steady-state case,
for example, the inflowing and outflowing mass and energy should be equal;
in atom balances, just as many atoms of, e.g., carbon C must flow into the

750 9 Checking Results, Accuracy, and Assessment
computational domain as out of it, even if, e.g., one part flows out as CO and
another as CO2 ; in energy balances, of course, heat transfers to the walls are
also to be taken into account. Even with transient processes, integrated total
balances can be made over extended periods, taking into account the change
in storage contents, which lose their importance after a correspondingly long
time (e.g., high multiple of fill time)—and such balances can be very revealing.
In combustion processes, the adiabatic combustion temperature should not be
exceeded (even locally), unless due to special effects, like the drying of the fuel.
• A solution can be considered as converged if the sum of the absolute values of
the residuals for the different variables, which was made dimensionless with a
reasonable reference parameter, e.g., total mass flow, total energy expenditure,
etc., has fallen below a certain barrier, which of course must lie considerably
above the accuracy level of the number representation.
Pn ˇ ˇ
ˇ ˇ
iD1 R"i
P < " (9.1)
mP inl
• Checking of consistency by recalculating analytically known solutions and

measurements. In the case of measurements, it is important to note that these
generally do not satisfy the balance equations due to measurement errors, i.e., the
measurements should first be validated before they are used for the assessment
of simulation calculations.
• As mentioned above, when validating self-written programs, the problem of
verifiability of the simulation results always exists. In addition to verifying
the consistency of the solution by means of analytically known solutions,
the symmetry of the solutions should also be used for testing purposes. If a
symmetric problem is selected it will provide an appropriate symmetric solution
as a result. Two simple examples illustrate this in more detail.
Example 1: Steady-State Combustion Chamber Simulation
If the combustion chamber, the burner arrangement, and the loads of the
burners are symmetrical, then the temperature distribution (see Fig. 4.56), the
concentration distribution, the flow field, etc., must also be symmetrical.
Example 2: One-Dimensional Tube Flow
P
A one-dimensional tube flow, heated along the tube axis by a constant heat flow Q
is supposed to be calculated. Figure 9.1 shows the discretized tube with constant
heating at the tube circumference. The tube is 4 m long and has an outer diameter
1 2 n-1 n
Fig. 9.1 Discretized tube

9 Checking Results, Accuracy, and Assessment 751
of 38 mm and a wall thickness of 3 mm. For the flow calculation, the tube was
divided into n control volumes. The heat flow Q P to the tube wall is given by a
value of 50 kW and the internal heat transfer coefficient is also given with a value
of ˛in D 5000 W/m2 K. Both values are constant during the whole simulation.
As an initial condition, a fluid pressure of p D 7 bar and an inlet enthalpy of
hinl D 671 kJ/kg exists at the time D 0 s at the tube inlet (control volume 1).
A pressure of p D 6 bar exists at the tube outlet (computational cell n). Based
on the pressure distribution of the fluid in the tube and the heating, an associated
velocity field will form at the time D 0 s. The pressure on both tube ends is
supposed to be linearly changed over a period of D 100 s. Upon completion
of the simulation, a pressure of p D 6 bar will exist in control volume 1 and
a pressure of p D 7 bar in the computational cell n. The spec. enthalpy of the
fluid entering the tube is supposed to have a constant value of hinl D 670 kJ/kg,
independent of the current direction of flow.
Figure 9.2 shows the curves of the pressure boundary conditions at both tube
ends, as well as the curve of the calculated mass flow over time. We can see that
a symmetrical result exists for the calculation. The mass flow decreases until the
time that identical pressures occur at both tube ends (6.5 bar), only to increase
again and return to its original value, but this time with a negative algebraic sign.
The negative sign indicates a reversal of flow in the tube, since it was assumed for
the simulation that a positive flow rate exists when the fluid flows in the direction
of the rising cell numbers.
The results for the velocity and the state variables for the fluid must of course
also change symmetrically around the point in time of the mass flow’s passage
through zero (which is the time at which a pressure of p D 6:5 bar is present in
both tube ends). Here reference is made to Fig. 9.3 for the velocity and Figs. 9.4
and 9.5 for the spec. enthalpy and density of the working fluid, which are shown
for selected points in the tube.
Mass flow [kg/s], Pressure [bar]
6
p p Pressure
n 1
4
-2
Mass flow
1 2 n-1 n
-4
0 20 40 60 80 100
Time [s]
Fig. 9.2 Curves of the pressure boundary condition and of the calculated mass flow
752 9 Checking Results, Accuracy, and Assessment
30
wn-1
Velocity [m/s] 20
10
-10
-20 w2
1 2 n-1 n
-30
0 20 40 60 80 100
Time [s]
Fig. 9.3 Temporal development of velocity at selected points in the tube
3000
Spec. enthalpy [kJ/kg]
1 2 n-1 n
2000
1000
h2 hn-1
0
0 20 40 60 80 100
Time [s]
Fig. 9.4 Temporal development of the spec. enthalpy at selected points in the tube
As the fluid velocity decreases, the spec. enthalpy increases and the density
decreases, due to the decreasing cooling of the tube. The abrupt change in the
density and in the spec. enthalpy in the control volumes 2 and n 1 is the result
of the flow direction change (the spec. enthalpy at the entry of the fluid into the
tube is assumed to be constant and independent of the flow direction).
• The stability of the solution can be verified by means of grid reduction, performed
at least twice. The individual solutions should approach a value in aperiodic
manner.
• No greater degree of numerical accuracy should be required, e.g., in comparison
with measurements, than the model itself allows.
• The simulation results obtained should be subjected to a critical assessment and
checked for their physical plausibility.
9 Checking Results, Accuracy, and Assessment 753
1000
Density [kg/m3 ] 800 2 n-1
1 2 n-1 n
600
400
200
0
0 20 40 60 80 100
Time [s]
Fig. 9.5 Temporal development of the density at selected points in the tube
• Numerical calculations provide a large amount of numbers that must be pro-

cessed and compressed. This can be done using, e.g.,
– colored diagrams (colors should remain visible even on a non-color copy)
– diagrams with arrows (e.g., designating velocities)
– spatial representations
– movies for temporal sequences
– diagrams and tables with total balances
etc.
This chapter will now be concluded with the words of Ami Harten, which were
cited in (Lax 2007)—and the reader should perhaps keep these in mind: “For the
scientist working in numerics, there are two truths: The truth that you can prove
and the truth that you see when it is calculated numerically.”
Glossary
0D 0-dimensional
1D 1-dimensional
2D 2-dimensional
3D 3-dimensional
ABB Asea Brown Boveri
ACM Modeling language
ADI Alternating Direction Implicit
AIOLOS Simulation program for combustion chamber
ALE Arbitrary Lagrangian–Eulerian Method
ALSTOM Company name
ANDI/KEDI Plant and boiler-diagnoses program
ANSYS Commercial finite-element-program
ANSYS-CFX Commercial CFD-program
ANSYS FLUENT Commercial CFD-program
APROS Commercial transient simulation program for power plants
ARDIS Fittings diagnoses system
ART Algebraic reconstruction technique
ASCII American Standard Code for Information Interchange
ASPEN Advanced System for Process Engineering (Process simula-
tion software)
ASPEN PLUS Commercial simulation program for chemical and process
technology (steady state)
ASS Fitting service system (Armaturen Service System)
BANFF Simulation program for combustion chamber
BASIC Programming language
BAUBAP Component-stress-evaluation-program
BDE Production data acquisition (BetriebsDatenErfassung)
BDF Backward Differentiation Formulae

and Firing Systems, DOI 10.1007/978-3-7091-4855-6
756 Glossary
BDV Enterprise data management (BetriebsDatenVerwaltung)

BESSI Contactless blade vibration information system
BET Brunauer–Emmett–Teller (method for the surface determi-
nation of pores)
BFB Bubbling fluidized bed
BImSchV Federal Emission Control Act
BS Braunschweig
BWR Boiling Water Reactor
C++ Programming language
CW-PH Cold water preheater
CCSEM/EDX Computer Controlled Scanning Electron Microscopy/
Energy Dispersed X-ray Spectrometer
CAD Computer Aided Design
CAES Compressed Air Energy Storage
CFB Circulating fluidized bed
CFD Computational Fluid Dynamics
CFL Courant–Friedrichs–Lewy
CGD Clipped Gaussian Distribution
CHEMSAGE Program for the calculation of complex chemical equilib-
rium
COMOS COndition MOnitoring System
COMOS-Z COndition MOnitoring System
CV Control volume
DAE Differential-algebraic system of equation
daf Dry and ash free
DASSL Differential Algebraic System SoLver
DBS Dynamic Boiler Simulation
DEM Discrete Element Method
DEPOSIT Program for the forecast of slagging
DES Detached Eddy Simulation
DF Dust finger
DGl Differential equation
DGL System of differential equations
DIGEST DIaGnosis Expert SysTem
DIN German standards
DIVA Simulation program for processing plants
DNAnPREFUR Dynamic Network AnalysisnPortability, Robustness,
Efficiency, Flexibility, User friendliness, and Readability
DNB Departure of Nucleate Boiling
DNS Direct Numerical Simulation
DO Discrete-Ordinate-Method
Dora Transient simulation program for power plants
DTM Discrete-Transfer-Method
DTRM Discrete-Transfer-Radiation-Method
Glossary 757
DWO Density Wave Oscillation

Dymola Dynamic Modeling Laboratory
E600 Steady state calculation program for steam generator
EBSILON Commercial steady state simulation program for power
plants
ECO Economizer
EDC Eddy-Dissipation-Concept
EDV Electronic data processing
EEG German Renewable Energy Act
EHV Effective viscosity hypothesis
EN European standard
ENBIPRO ENergie-BIlanz-Programm (Power plant simulation- pro-
gram)
E.ON Energy company
EquiTherm Commercial program and database for thermodynamic cal-
culations
ESCOA Manufacturer for finned tube
ESR Expert system for the determining the remaining life and
failure analysis
ESTET Commercial finite-element-program
ESTOS Simulation program for combustion chamber
Evap Evaporator
EVH Effective viscosity hypothesis
Evonik Steag GmbH Energy division of the industrial group Evonik
FACT Facility for the Analysis of Chemical Thermodynamics
FACTSAGE Further development of the program CHEMSAGE
FAMOS FAtigue MOnitoring System
FASTEST Simulation program for combustion chamber
FCC Fluidized Catalytic Cracking
FDBR Fachverband Dampferzeuger-, Behälter- und Rohrleitungs-
bau
FDM Finite-Difference-Method
FEM Finite-Element-Method
FEMLAB Commercial finite-element-program
FG-DVC Functional Group-Depolymerization, Vaporization, Cross-
Linking (Coal and Biomass pyrolysis model)
FIDAP Commercial finite-element-program
FIRE Commercial CFD-Program
FLOREAN FLOw and REActioN (Simulation program for combustion
chamber)
FLOTRAN Commercial finite-element-program
FLOW 3D Commercial CFD-program
FMEA Failure Mode and Effects Analysis
FQS Sum of error squares
758 Glossary
FVM Finite-Volume-Method
Gate Cycle Commercial steady state simulation program for power
plants
GaVo Preheater for gas
GE General Electric
Geo-CALC Phase diagram generator for the geochemistry
Gew% Weight percent
GLACIER Simulation program for combustion chamber
gPROMS Process modeling environment
GT Pro-GT Steady state design program for combined cycle power
MASTER plants
GuD Gas and Steam Turbine Plant
GUI Graphical User Interface
HAZOP HAZard and OPerability, safety assessment method devel-
oped by ICI-Imperial Chemical Industries
HDUE High pressure super heater
HF High-frequency
Hitachi Company name
HP High pressure
IAPS International Association for the Properties of Steam
IAPWS International Association for the Properties of Water and
Steam
IET Institute for Energy Systems and Thermodynamics,
TU-Wien
IFC International Formulation Committee (for water and steam
properties)
ILDM Intrinsic Low Dimensional Model, reactions with reduced
order
InES Institute of Energy and Process Systems Engineering
(former Institute for Heat and Fuel Technologies),
TU-Braunschweig
IP Intermediate pressure
IPSEpro Commercial steady state simulation program for power
plants
IPTC Institute for physical and theoretical chemistry,
TU-Braunschweig
IRLS Iteratively Re-weighted Least Squares
ISO International Standardization Organization
IStec Manufacturer of monitoring software
JMAK Model for nucleation and growth according to Johnson–
Mehl–Avrami–Kolmogorov
KAS Structure-Born-Sound Analysis System (German: Körper-
schall AnalyseSystem)
KETEK Company name
Glossary 759
KKREM/EDX Scanning electron microscopen energy dispersive X-ray

spectroscopy
KPRO Simulation program for power plants
KRAWAL Simulation program for power plants
KTGF Kinetic Theory of Granular Fluids
KÜS Loose Parts Monitoring System (German: Körperschall
ÜberwachungsSystem)
LENA Lifetime assessment program (German: LEbensdauer
NAchweis Programm)
LES Large-Eddy-Simulation
LMA Levenberg–Marquardt algorithm
LMTD Logarithmic Mean Temperature Difference
LORA Simulation program for combustion chamber
LP Low pressure
LURGI Company name
LuVo Air preheater
MAC Marker and Cell Algorithm
MASSBAL Material balance process simulator
MATHEMATICA Computer algebra system and programming language
MATLAB MATrix LABoratory (commercial mathematic program)
MEBDF Modified Extended Backward Differentiation Formulas
MEBDFDAE Modified Extended Backward Differentiation Formulas for
linearly implicit Differential Algebraic Equations
MISTRAL DynaMIc STeam GeneRAtor SimuLation Package
M.I.T Massachusetts Institute of Technology
MLU Monotonized Linear Upwind Scheme
MODELICA Object orientated description language for physical models
MPI Message Passing Interface
MWK Law of mass action
N3S Commercial Finite-Element-Program
NIST National Institute for Standard and Technology
NOWA Program for the calculation of the steady state fluid distri-
bution in heated tube networks
NTU Number of Transfer Units
ODE Ordinary differential equation
OFA Over fire air
OPENFOAM Public domain CFD-Program
OPTIMAX Monitoring program for power plants
OWC One-Way-Coupling
PARAVIEW Graphic program
PARTICLE Program for the forecast of slagging
PAAG Safety assessment method (German: Prognose, Auffinden
der Ursache, Abschätzen der Auswirkung, Gegenma-
ßnahmen, translated: forecast, finding the causes, impact
assessment, countermeasures) German version of HAZOP,
similar but not identical
760 Glossary
PBC Phase boundary reaction model

PC Personal Computer
PD Phase Diagram
PDE Partial differential equation
PDF Probability Density Function
PDG Partial differential equation
PECE Predictor-Corrector-method
PEPSE Steady state energy balance program
PERPLEX Thermodynamic calculation package suitable for rapidly
creating phase diagrams
PHOENICS Commercial CFD-program
PISO Pressure-Implicit with Splitting of Operators
PPCC Pressurized pulverized coal furnace
Proates Simulation program for power plants
Prosim Commercial simulation program for power plants
PSIC Particle Source In Cell method
PSR Ideal stirrer vessel reactor
PTPATH Simulation program for mineral conversion
PWIM Pressure-Weighted Interpolation Method
QUICK Quadratic Upwind Interpolation for Convective Kinematics
RANS Reynolds-Averaged-Navier–Stokes-equation
RDF Refuse-derived fuel
RDK Rheinhafen-Power plant
RC Raw coal
REA Flue gas desulfurization plant
RELAP Thermal-hydraulic analysis code
REM/EDX Scanning electron microscopenenergy dispersive X-ray
spectroscopy
RF X-ray-fluorescence-technique
RH Reheater
ROMEO Modeling language
RW-TH Rheinisch-Westfälische Technical high school
S2S Surface to Surface radiation model
SAP Systems, Applications, and Products in Data Processing
(Company name)
SATURNE CFD-program of EDF Electricite de France for fluid
dynamic simulations in power plants
SCGM Shrinking-Core-Grain-Model
SCM Shrinking-Core-Model
SCR Selective Catalytic Reduction
SES Sum of error squares
SGS SubGrid Scale
SGTE Pure Substance Database
SH Superheater
Glossary 761
SI Maintenance systems (German: InstandhaltungsSystem)

SIEMENS Company name
SIMPLE Semi Implicit Method for Pressure Linked Equations
SIMPLEC SIMPLE-Consistent
SIMPLER SIMPLE-Revised-Algorithm
SNCR Selective Noncatalytic Reduction
SOFBID Software office for industry and data handling (German:
SOFtware Büro für Industrie und Datenverarbeitung)
SOR Successive Over-Relaxation
SP 249 Specific Project 249
SPS Programmable logic control
SPEEDUP Program for the transient simulation of procedural plants
SPICE Software Process Improvement and Capability determina-
tion
SQW Square Wave
ST Steam turbine
STAR CD Commercial CFD-program
STEAG Steinkohlen-Elektrizität AG (Company name)
STEAM Pro- Steady-state design program for conventional power sta-
STEAM Master tions
SUPCRT92 Program for the calculation of thermodynamic properties
SÜS Vibration monitoring system (German: SchwingungsÜber-
wachungsSystem)
TA Technical department
TAPP Data bank for thermo-chemical and physical properties of
pure substances and mixtures of substances
TASKflow Program for computational fluid dynamics
TAV Dry additive process
TDH Transport Disengaging Height
TDMA Tri-Diagonal Matrix Algorithm
TGA/DTA ThermoGravimetric Analysis/Differential Thermal
Analysis
tHDFDhiES Temperature after injection of the high pressure superheater
THERMOFLEX Calculation program for design and off-design simulation of
thermal systems
TLR Turbine lifetime calculator
TM Temperature measurement
tNDSPW Temperature of the low pressure feed water
TRD Technical Rules for Steam Generators (German: Technische
Regeln für Dampfkessel)
TTT Time-Temperature-Transformation (diagram)
TWC Two-Way-Coupling
TRAMIK TRansformation of the MIneral Components
TU Technical University
762 Glossary
UCM Uniform Conversion Model

UDF User Defined Function
UV Unburned
Vali Process data-Validation-Software
VDI The Association of German Engineers
VDE Society for Electro-Technics Electronics Informatics in Ger-
many
VGB Technical Association of Large Power Plant Operators
VIBROCAM VIBRatiOn Control And Monitoring
WÄSCHERE Simulation program for thermal systems
WKV Water tube boiler association (German: Wasserrohrkes-
selverband)
WÜT Heat exchanger
XML eXtensible Markup Language
XRD eXtensible X-ray powder diffractometry
ZWSF Circulated fluidized bed firing system
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Index
D heat conduction, 57
step response, 654 Neumann, 197
D model, 643 Bounding boxes method, 265
Buoyancy force, 126
Burn-out of volatiles, 355
Accidents, 624
Acoustic instability, 594
Adams-Bashforth method, 314
Cauchy existence theorem, 302
Adhesive force, 250, 251
Central differences, 183, 192
Analysis, 696
Centrifugal speed controller, 623
Anisotropic scattering, 86
CFD-model, 547
Approximation, 180
drum, 540, 563, 608, 669
finite difference, 173, 565
flame- and radiation zone model, 329
Simpson’s rule, 180
header, 556
trapezoidal rule, 180
spray attemperator, 570
ART-Bézier deconvolution technique, 719
thick-walled device, 549
ART-technique, 717
thin-walled device, 548
Ash melting behavior, 461
Char burn-out, 13, 349–351, 353, 367, 374,
Ash viscosity, 461
404
Assisted-circulation boiler, 529
Char combustion, 366
average logarithmic temperature difference,
Chemical reactions
614
reaction energy, 91
Average particle grid, 233, 274
reaction enthalpy, 91
reaction kinetic, 91
reaction rate, 92
Backup substitution, 295 Circulation number, 525, 526, 530, 535, 542
Backward Euler algorithm, 305 Coal field, 459
BASIC, 467 Coefficient matrix, 91, 293, 560
Basset force, 127 extended, 294
Benson boiler, 531 tridiagonal, 296
Boiling crisis, 112, 119, 526, 530 Coefficient of restitution, 248
Boiling instability, 592 impact parameter, 244
Boundary condition, 57, 175, 196 Cohesive force, 251
Cauchy, 175, 197 Collision detection
Dirichlet, 175, 196 deterministic, 261

808 Index
Collision detection models cold junction, 682

deterministic, 225 controller, 677
stochastic, 224 differentiator, 681
Collision procedural models, 227 first order lag element, 681
Collision process, 222 integrator, 681
Collision time, 281 limiter, 679
Combined circulation systems, 160 logical operators, 683
Combustion chamber, 329, 605, 699 min/max operators, 680
flame zone, 331 steam temperature, 626
oscillation, 443 switch, 683
Combustion temperature Convective heat transfer, 64
adiabatic, 325, 326, 328, 331, 362, 750 gases flow, 66
Complex-step method, 686 single-phase flow, 65
Component, 616 cylindrical body in cross-flow, 68
Compressed air storage, 671 finned tube in cross flow, 71
Compressor, 611 flat plate in a parallel flow, 67
Concurrent heat exchangers, 614 gas, 66
Condensation, 132 gas/solid, 402
dropwise condensation , 132 laminar flow, 76
film condensation, 133 pseudo film boiling, 77
flow pattern, 140 single tube in cross-flow, 71
heat transfer, 141 subcritical fluid parameter, 75
horizontal tube inside, 140, 141 supercritical fluid parameter, 76
horizontal tube outside, 137 tube bundle, 71
laminar, 133, 137 tube row in cross-flow, 71
turbulent, 137 two-phase flow, 109
vertical Wall, 137 Coordinate system
vertical wall, 133 Cartesian coordinate system, 163
flow pattern, 140 Cylindrical coordinate system, 163
heat transfer, 141 Spherical coordinate system, 164
horizontal tube bundle outside, 138 Counter-current heat exchangers, 614
horizontal tube inside, 141 Covariance matrix, 727
horizontal tube outside, 137 Creep stress, 702
Nusselt falling film theory, 133 Critical steam mass fraction, 113, 114, 532
pure vapor, 132, 140 Cycle calculating program
Condenser, 133, 137, 618 steady-state, 601
design, 621 transient, 601
Confidence interval, 731 Cyclic process, 160
Contact force, 240 Cyclone, 378, 427, 525, 607
Continuum hypothesis, 220
Control
coal mills, 624 Damköhler number, 344
drum water level, 624 DASSL algorithm, 316, 684
feedwater, 624 Deaerator, 606
fresh air, 624 Density wave oscillation, 594
fuel, 624 Departure of Nucleate Boiling, 112
furnace negative pressure, 624 Design calculation
steam temperature, 624 full load, 603, 604
turbine output, 624 part load, 603, 604
turbine speed, 624 Devolatilization, 402
turbine throttle pressure, 624 Diagnosis, 696
Control technology, 695 Diagnosis method
Controller heuristic, 697
amplifier, 677 model-based, 697
Index 809
Diagnosis system Dynamic flow instability, 593

requirements acoustic, 594
analysis, 701 compound dynamic, 597
hardware, 702 density wave oscillation, 594
monitoring, 700 parallel tube instability, 597
software, 702 pressure drop instability, 598
Diagnostic method thermally-induced, 597
classification, 697
pattern recognition, 697
Efficiency
rule-based, 697
finned tube, 72
Diagnostic module, 701
isentropic, 609–611
Diagnostic system, 696
steam generator, 533, 609, 624, 695
requirements, 700
Emissivity, 333
Diagnostic tasks, 699
Erosion corrosion, 590
Diffusion, 54, 59
Error distribution
binary liquid diffusion coefficients, 61
expected value, 724
binary mixtures, 60
variance, 724
diffusion coefficients, 61
Euler approach, 18, 495
Fick’s law, 21, 60
Eulerian coordinate system, 162
friction coefficient, 62
Eutectic, 484
Knudsen, 64
Evaporator, 525, 631
molecular, 63
Event-based method, 280
multicomponent systems, 61
Event-oriented method, 225
Nernst-Einstein, 62
parachor, 63
solids, 63 Fan, 611
Stokes-Einstein equation, 62 Feedwater pump, 618
tortuosity factor, 64 Feedwater tank, 606
Diffusion coefficients, 61 Fick’s law, 21, 60
Dimensional analysis, 460 Film boiling, 112, 526
Discrete element method, 216, 396 pseudo film boiling, 77
examples, 432 Fin efficiency, 72
Discrete Ordinates method, 88 Finite difference method, 173, 686
Discrete transfer method, 83 Finite element method, 175
Discretization Galerkin procedure, 176
central differences, 183, 192 Ritz procedure, 176
convective term, 183 Finite-volume method, 11, 176, 495, 550, 601,
diffusive terms, 187 685
HYBRID scheme, 193 Finned tube, 72, 438
QUICK method, 184, 192 Firing process failure, 456
UPSTREAM method, 183, 192 Flame chamber
Disperse phase, 130 radiation zone, 335
Distributor, 606 Flame emissivity, 331
Drag force, 125 Flame zone, 331
Drift-flux model, 103 valency of a radiation heating surface, 333
Drop tube reactor studies, 461 Flow instabilities, 574
Drum, 525, 540, 549, 563, 608, 669 aperiodic, 575, 576
model, 563, 669 composite, 575
rate of temperature change, 527 dynamic, 575
start-up time, 528 fundamental static, 576
wall temperature differences, 528 Ledinegg instability, 575, 576
Drying, 340, 343, 402 periodic, 575
modeling, 343 secondary phenomena, 575
Dryout, 112, 526, 597 static, 575
810 Index
Flow instability, 592 Gas turbine, 609, 699

acoustic, 594 Gas-solid
aperiodic, 598 two-phase flow, 120
boiling instability, 592 Gauss, 721
bumping, 593 correction calculation, 722
chugging, 593 normal distribution, 724, 731
compound dynamic, 597, 598 Gauss-Seidel method, 295
density wave oscillation, 594 Gaussian algorithm, 294
dynamic, 576, 593 Generator, 699
flow pattern transition, 592 Graph theory, 616
flow reversal, 579 edges, 616
flow stagnation, 579 nodes, 616
fundamental dynamic, 594 Grate firing, 408
geysering, 593 Gravitational force, 126
Ledinegg instability, 598 Grid generation, 165
parallel tube instability, 597 block-structured grids, 167
pressure drop instability, 598 hybrid grid, 168
pressure wave oscillations, 594 non-staggered grid, 168, 212
relaxation instability, 592, 593 staggered grid, 168, 201
static, 532, 576, 598 Grid refinement
thermally-induced, 597 local, 168
Flow pattern, 96, 140 Grid width, 168
Flow pattern map, 97
Flow resistance, 125
Flow resistance of a particle, 125 Hard sphere model, 227, 291
Flow reversal, 579 HAZOP method, 698
Flue gas desulfurization, 699 Header, 556
Flue gas pressure oscillation, 456 Heat conduction, 54, 55, 57
Fluid time step, 280 boundary condition, 57
Fluidization, 373, 391 Heat conduction equation, 55
Fluidized bed, 216, 373 initial condition, 57
combustion process, 401 Newton law of cooling, 58
devolatilization, 402 thick-walled device, 549
discrete element method, 396 thin-walled device, 548
drying, 402 Heat exchanger, 148, 613, 629
pyrolysis, 402 construction, 160
Fluidized-bed, 391 cost, 160
char burn-out, 404 embodiments, 160
solid distribution, 392 operation, 160
Fluidized-bed system, 435 planning, 160
Forced circulation, 529 profitability, 160
Form factor, 337 recuperator, 149
Forward Euler algorithm, 305 regenerator, 148
Fouling, 712 Heat exchanger , 673
Fouling indicator, 459 Heat pipe, 160
Four-way coupling, 269 Heat recovery steam generator, 302, 571, 732
Frequency distribution, 723 Heat transfer
Froude number, 106, 119, 526 condensation, 141
Fuel-nitrogen, 366 horizontal tube bundle outside, 138
Fuel-NO formation, 364 horizontal tube inside, 141
horizontal tube outside, 137
vertical wall, 137
Gas phase, 130 gas radiation, 336
Gas radiation, 335 single-phase flow, 65
Index 811
subcritical fluid parameter, 75 Matlab-Simulink, 653

turbulent flow, 75 Matrix
two-phase flow, 110, 118 determinant, 294
boiling crisis, 112, 119 Jacobian, 300, 690
horizontal and inclined pipes, 118 occurrence, 689
vertical tube, 110, 112, 119 rank, 293
Heating value, 322, 331, 418, 422 singularity, 294, 690
Heterogeneous two-phase flow model, 99 Mineral matter transformation, 472
Homogeneous two-phase flow model, 99 Mineral properties, 472
Householder reflection algorithm, 690 Mixing point, 605
Hybrid method, 224 Molecular diffusion, 63
HYBRID scheme, 193 Momentum transfer, 267, 275
Monitoring, 603
analysis, 696
Implicit algebraic system of equation, 615 ART-technique, 717
Incongruent, 484 availability, 695
Intrinsic low dimensional model, 95 classification, 697
control technology, 695
creep stress, 702
Jacobi method, 296 diagnostic, 696
Jacobian matrix, 690, 728 diagnostic module, 701
diagnostic system, 696, 700
diagnostic tasks, 699
Knudsen diffusion, 64 fouling, 712
heuristic diagnostic method, 697
inverse PAAG, 698
Lagrangian approach, 18, 124, 470, 495 learning systems, 697
Lagrangian coordinate system, 162 lifespan monitoring, 702
Laplace transformation, 649 lifetime consumption, 709
Large eddy simulation, 44 lifetime consumption velocity, 709
Layer thickness, 332, 335 lifetime monitoring, 709
Ledinegg instability, 576 maintenance condition monitoring, 696
Leitz heating microscope, 461 model-based diagnosis, 697
Liberalization of the electricity market, 695 online-optimization, 713
Lifespan monitoring, 702 operation monitoring, 695
temperature difference, 703 pattern recognition, 697
Lifetime consumption, 709 rule-based diagnostic method, 697
Lifetime consumption velocity, 709 safety, 695
Lifetime monitoring, 709 scope, 696
thermal stress, 703 sonic pyrometry, 713, 719
Line-by-line algorithm, 297 statistical diagnosis, 696
Lipschitz condition, 302 stress analysis, 709
Liquid diffusion coefficient, 61 suction pyrometry, 718
Liquid saturation level, 255 unavailability, 696
Liquid transport, 257 wall temperature, 703
Load control, 624 wall temperature difference, 703
Logarithmic mean temperature difference, 150, Monotectic, 484
154 Multi-grid method, 232, 289
LU decomposition, 292, 617, 687
Natural circulation, 525, 563, 579, 583

Magnus force, 127 rate of pressure change, 526
Maintenance condition monitoring, 696 Natural circulation steam generator, 525, 541,
Mass transfer, 64 563, 579, 583, 662
812 Index
rate of pressure change, 526 vortex shedding, 447

Navier-Stokes-equation, 29 tube bundle
Neighborhood method, 263 acoustic oscillation, 448
Newton algorithm, 298, 685 flow-induced oscillation, 446
Newton-Raphson method, 690 gas column oscillation, 450
Nitrogen, 357 instability of a single tube, 454
forming, 357
reduction, 357
Nitrogen oxide P-1 radiation model, 85
activation energy, 361 boundary condition, 86
formation mechanisms, 358 PAAG method, 698
fuel-nitrogen, 366 Parallel tube instability, 597
fuel-NO formation, 364 Parallelization, 234, 289
modeling, 366 Part load, 531, 622
global step reaction, 360 part load recirculation, 531
nitrogen dioxide, 358 Part models
nitrogen monoxide, 358 D model, 643
nitrogen oxide emission, 358 Part-load, 524
probability density function, 361, 362 Particle relaxation time, 129
prompt NO mechanism, 362 Particle time step size
rate of formation, 359 adaptive, 280
thermal formation, 358 constant, 280
activation energy, 361 Pattern recognition, 697
modeling, 360 Penetration, 226, 241
Zeldovich mechanism, 360 Penetration depth, 283, 284
Zeldovich mechanism, 360 Peritectic, 484
nitrogen oxide Physical properties
Probability density function, 370 fuel, 147
NO recycle step, 363 gas, 146
Non-staggered grid, 168, 212 gas mixture, 146
Nucleate boiling, 111 material, 147
Nusselt falling film theory, 133, 137 water, 144
PISO algorithm, 209
Pivot element, 294
Occurrence matrix, 689 Pivot search, 295
Offset method, 271 full, 295
Once-through, 530 simplified, 295
Once-through steam generator, 530, 662 Poisson equation, 197
One-Way-Coupling, 490 Poisson’s number (transverse deformation
Online-optimization, 713 number), 243
ART-technique, 717 Porosity, 223, 267, 271
sonic pyrometry, 713 Power
suction pyrometry, 718 incompressible, 618
Operation modes, 623 Power control, 623
Oscillation, 442 fixed pressure, 625
flue gas pressure oscillation modified sliding-pressure, 625
firing process failure, 456 natural sliding-pressure, 626
gas column in free ducts, 443 pre-pressure, 625
measures to eliminate, 445 Power output control
natural frequency, 443 step response, 627
pressure pulsations in combustion Power plant model
chambers, 443 simplified, 629
resonance, 453 Power plant simulation, 601
single tube program, 601
Index 813
stationary, 604 statistical method, 82

transient, 623, 629, 666 Stefan-Boltzmann constant, 81, 86, 334
Predictor-corrector method, 314, 684 Surface-to-surface radiation model, 90
Euler, 315 valency of a radiation heating surface, 333
method of Heun, 315 zone method, 82
Pressure correction method, 198, 204, 563 Radiation model
PISO algorithm, 209 Discrete Ordinates method, 88
pressure correction, 204 discrete transfer method, 83
SIMPLE algorithm, 202 P-1 model, 86
SIMPLEC algorithm, 206 Rosseland, 87
SIMPLER algorithm, 207, 557, 570, 685 Surface-to-surface, 90
Velocity correction, 203 Radiation space
Pressure drop heat transfer, 336
acceleration pressure loss, 581 Radiation zone, 335
frictional pressure drop, 103, 104 form factor, 337
pressure drop of molded components, 582 Radiative transfer equation, 80
pressure loss due to friction, 581 Rankine cycle, 618
single-phase flow, 104 Rate of pressure change, 526
static pressure, 580 Rate of temperature change, 527
supercritical, 657 Reaction energy, 91
two-phase flow, 103 Reaction enthalpy, 91
Pressure drop instability, 598 Reaction kinetic, 91
Pressure oscillation, 456 Reaction rate, 92
Pressure storage behavior, 632, 633 Recuperator, 149
Probability density function, 361, 362, 370 Reduced mass, 229
Prompt NO mechanism, 362 Regenerator, 148
Pulverized coal combustion, 343 Relaxation, 206, 213, 299, 300
Pump, 612 under relaxation, 206
Pyrolysis, 346, 347, 349, 365–367, 402, 409, under-relaxation, 213, 300
412, 470, 503 Relaxation instability, 592
modeling, 348 Restitution coefficient (impact coefficient), 230
Reynolds stress models, 42
Rosseland radiation model, 87
QUICK method, 12, 184, 192 boundary condition, 88
Runge-Kutta method, 306, 468
Radiation, 79
differential method, 82 Saffman force, 127
Discrete Ordinates method, 88 Search grid method, 234, 263
discrete transfer method, 83 Separator, 525
emissivity, 333 cyclone, 378, 427, 525, 607
flame- and radiation zone model, 329 Water separator, 607
form factor, 337 Shear moduli, 243
gas radiation, 335 Shell boiler, 523
heat transfer, 336 SIMPLE algorithm, 202
layer thickness, 332, 335 SIMPLEC algorithm, 206
Monte Carlo method, 83 SIMPLER algorithm, 207, 557, 570, 685
P-1 radiation model, 85 Simpson’s rule, 180
anisotropic scattering, 86 Simulation, 2
boundary condition, 86 firing, 321
radiative transfer equation, 80 gas flow, 321
solving, 81 stationary, 603
Rosseland radiation model, 87 steam flow, 523
boundary condition, 88 transient, 603
814 Index
water flow, 523 detailed, 666

Single-particle method, 219, 280 Steam temperature control, 623
Single-phase flow Steam turbine, 608, 618, 658, 699
Pressure drop, 104 Steam turbine cycle, 618
single-step method Stefan-Boltzmann constant, 81, 334
iterative, 295 Step response, 624
Sintering point, 461 Stokes’s law, 125
Slagging, 460 Stokes-Einstein equation, 62
fouling indicator, 459 Storage
prediction method, 460 air storage, 671
ash melting behavior, 461 water storage tank, 668
drop tube reactor studies, 461 Stream function, 198
oxidic ash analysis, 460 Stress analysis, 709
Soft sphere effect, 235 Subcooled boiling, 111
Soft sphere model, 231, 289 Substantial time derivative, 18
Solid distribution, 392 Suction pyrometry, 718
Solution algorithm, 292 Sulzer boiler, 531
implicit, 306 Surface of char
Sonic pyrometry, 713, 719 specific, 352
Spherical section volume, 270, 271 Surface-to-surface radiation model, 90
Splitting technique, 221 System of differential equations, 302
Spray attemperator, 570 boundary value problem, 303
Staggered grid, 168, 201 error control, 311
Standard deviation, 724, 731 extrapolation method, 315
Standard method, 262 initial value problems, 302
State variable, 616 initial value task, 303
Static flow instability, 576 multi-step methods, 313
boiling instability, 592 one-step method, 304
flow pattern transition, 592 ordinary, 302
flow reversal, 579 partial, 302
Ledinegg instability, 576 series approach, 304
relaxation instability, 592 step size control, 309
Static pressure, 580 stiff, 305
Static pressure difference, 589 Taylor series expansion, 304, 307
Statistical diagnosis, 696 System of equations, 292
Steam generator, 302, 497, 523, 536, 618, 625, differential-algebraic, 316
630, 643, 699, 732 implicit, 298, 616
assisted-circulation steam generator, 529, implicit non-linear, 601, 618
643 nonlinear, 298
Benson boiler, 531 solvability, 293
efficiency, 533, 609, 624, 695 System of linear equations, 293
heat recovery steam generator, 302, 571,
732
natural circulation steam generator, 525, TDMA algorithm, 292, 296, 414, 556
541, 563, 579, 583, 643, 662 backward substitution, 297
start-up time, 528 forward substitution, 297
once-through steam generator, 530, 643, Thermal
662 imbalance, 116
oscillation, 442 pressure change, 632, 641
shell boiler, 523, 536 steam flow change inertia, 640
steam parameter, 533 Thermal stress, 526, 703
Sulzer boiler, 531 Thermally
ultra-critical, 534 induced instability, 597
Steam generator model Thick-walled device, 526, 528, 549
Index 815
drum, 528, 563, 669 two-phase multiplier, 103, 107

header, 556 Weber number, 106
rate of temperature change, 527 Two-phase multiplier, 103, 107
thermal stress, 526 Two-Way-Coupling, 490
Thin-walled device
CFD-model, 548
Throttle, 612 Unavailability, 696
Time delay of heat release of firing system, 656 UPSTREAM method, 183, 192
Total time derivative, 18
Transport of liquid, 255
Trapezoidal rule, 180 Validation, 603, 712
Truncation error, 181 acceptance tests, 729
TTT diagram, 487 confidence interval, 731
Tube header model, 556 error distribution
Turbine output, 624 expected value, 724
Turbulence, 37 variance, 724
classification, 39 frequency distribution, 723
Eddy dissipation concept, 46 Gaussian normal distribution, 724, 731
interaction with chemical reaction, 45 Jacobian matrix, 728
Large eddy simulation, 44 measurement data, 720
modeling, 39 measurement result, 732
one-equation models, 40 minimization problem, 728
phenomenological description, 37 standard deviation, 724, 731
Reynolds stress models, 42 Z-algorithm, 736
two-equation models, 40 Validation of measurement data, 720
zero-equation models, 39 Velocity correction, 203
Two-fluid model, 100, 121 Verlet algorithm, 263
Two-phase flow, 96 Virtual mass force, 126
convective heat transfer, 109 Virtual power plant, 698
boiling crisis, 112, 119, 526, 530 Voigt-Kelvin model, 241
dryout, 112, 526 Vortex shedding, 450
film boiling, 112, 526 Vorticity, 198
horizontal and inclined pipes, 118
nucleate boiling, 111
vertical tube, 110 Wall temperature, 548, 549
critical steam mass fraction, 113, 114 calculation, 704
drift-flux model, 103 CFD-model
flow pattern, 96, 140 thick-walled device, 549
flow pattern map, 97 thin-walled device, 548
flow resistance, 125 Wall temperature difference, 703
frictional pressure drop, 103 calculation, 704
Froude number, 106, 119, 526 from the profile of a wall temperature,
gas-liquid, 96 704
gas-solid, 120 from the profile of the steam
heat transfer temperature, 704
thermal imbalance, 116 using steam temperature, 706
heterogeneous two-phase flow model, 99 direct measurement, 703
homogeneous two-phase flow model, 99 Wall temperature differences, 528
Lagrangian approach to the disperse phase, Watt, James, 623
124 Weber number, 106
pressure drop, 103
pressure loss due to friction, 581
subcooled boiling, 111
two-fluid model, 100, 121 Z-algorithm, 736

Heimo Walter, Bernd Epple (Eds.) - Numerical Simulation of Power Plants and Firing Systems-Springer-Verlag Wien (2017)

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Heimo Walter, Bernd Epple (Eds.) - Numerical Simulation of Power Plants and Firing Systems-Springer-Verlag Wien (2017)

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Heimo Walter · Bernd Epple Editors

ISBN 978-3-7091-4853-2 ISBN 978-3-7091-4855-6 (eBook)

Library of Congress Control Number: 2016955551

Printed on acid-free paper

This Springer imprint is published by Springer Nature

Vienna, Austria Heimo Walter

2.2.10 Interaction Between Turbulence and Chemical Reaction . . . 45

3 Numerical Methods .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 161

3.7.4 Relaxation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 300

5 Mineral Matter Transformation in Furnaces .. . . . . . . .. . . . . . . . . . . . . . . . . . . . 459

5.7 Simulation of Mineral Matter Transformation

Falah Alobaid Department of Energy Systems and Technology, Technical Univer-

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1.1 Design and Simulation

© Springer-Verlag Wien 2017 1

simulation of power plants) and their procedural representations (executable pro-

Reactor (process model) Process properties:

Measure of quality (costs)

Required variables: Required variables:

1.2 Integration into Surrounding Systems and Life Cycle

A power plant circuit is also embedded in an environment, e.g., in the atmosphere,

Electrical network Atmosphere District-heating networks

Power plant X Consumer Thermal power plant Y Combined heat and

Fig. 1.3 Model integration, Source: (Marquardt 1999), supplemented

also encourage management contracts and service contracts to be drawn up between

Modern instrumentation and control systems with corporate information systems

1.3 Simulation and Experiments

Table 1.1 Analog physical/technical issues

you an overview of analog technical/physical processes. We can ultimately see a

1.4 Mathematical and Numerical Models

Unfortunately, the equations and systems of equations which describe techni-

– substance conversion and phase transition (reaction kinetics, equations of

1.5 Development of CFD to Simulate Reacting Flows

Computational fluid dynamics (CFD) has established itself in recent years as an

In order to describe the gas-phase reactions, the influence of turbulence must

Sum-of-Grey-Gases” model (Smith et al. 1982) is frequently used. Spectral models

B. Epple, R. Leithner, H. Müller, K. Ponweiser, H. Walter, and A. Werner

2.1 Balance Equations

2.1.1 Forms of the Time Derivative

2.1.2 Balance Equation for a General Balance Variable

This is why four terms appear in the balance equations, namely:

Fig. 2.4 Differential volume

The example of a general-specific (related to mass) transport variable  is used

JPx dydz (2.4)

The example of a general-specific (related to mass) transport variable is used

PJEdiff D grad (2.9)

ij D .ij /e C .ij /v (2.23)

@%wi @%wi wj @p @ij

@ij @wi ij @wi

with D .x; y; z/; S D S .x; y; z/, and D const.

If is very small, convection dominates (first location derivative) and the

where is a dimensionless time