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Process and Product Synthesis, Design, and Analysis.pdf

Process and Product Synthesis, Design, and Analysis.pdf

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Process and Product Synthesis, Design, and Analysis.pdf
Process and Product Synthesis, Design, and Analysis.pdf

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Process Systems Engineering, 4. Process andProduct Synthesis, Design, and Analysis
R
AFIQUL
G
ANI
,
Technical University of Denmark, Department of Chemical andBiochemical Engineering, Lyngby, Denmark 
M
ARIO
R. E
DEN
,
Auburn University, Department of Chemical Engineering, Auburn,United States
T
RULS
G
UNDERSEN
,
Norwegian University of Science and Technology, Department of Energy and Process Engineering, Trondheim, Norway
M
ICHAEL
C. G
EORGIADIS
,
Aristotle University of Thessaloniki, Department of Chemical Engineering, Thessaloniki, Greece
J
OHN
. M. W
OODLEY
,
Technical University of Denmark, Department of Chemical andBiochemical Engineering, Søltofts Plads, Denmark 
T
ERESA
L
O´PEZ
-A
RENAS
,
Universidad Auto´noma Metropolitana–Cuajimalpa,Departamento de Procesos y Tecnolog
ı
a, Mexico City, Mexico
M
AURICIO
S
ALES
-C
RUZ
,
Universidad Auto´noma Metropolitana–Cuajimalpa,Departamento de Procesos y Tecnolog
ı
a, Mexico City, Mexico
E
DUARDO
S. P
EREZ
-C
ISNEROS
,
Universidad Auto´noma Metropolitana-Iztapalapa,Departamento de Ingenier
ı
a de Procesos e Hidra´ulica, Mexico City, Mexico
C
HARLES
C. S
OLVASON
,
Auburn University, Department of Chemical Engineering,Auburn, United States
N
ISHANTH
G. C
HEMMANGATTUVALAPPIL
Auburn University, Department of ChemicalEngineering,Auburn,UnitedStates;UniversityofNottingham,DepartmentofChemicaland Environmental Engineering, Semenyih, Malaysia
M
ARIO
R. E
DEN
,
University of Nottingham, Department of Chemical and Environ-mental Engineering, Semenyih, Malaysia
P
HILIP
L
UTZE
,
Technical University of Dortmund, Department of Chemical andBiochemical Engineering, Dortmund, Germany
B
ROCK
C. R
OUGHTON
,
University of Kansas, Department of Chemical and PetroleumEngineering, Lawrence, United States
K
YLE
V. C
AMARDA
,
University of Kansas, Department of Chemical and PetroleumEngineering, Lawrence, United States
E
LIZABETH
M. T
OPP
,
Purdue University, Department of Industrial and PhysicalPharmacy, Lafayette, United States
1. Introduction. . . . . . . . . . . . . . . . . . . . . 32. Process Synthesis and Design. . . . . . . . 32.1. Objective of Process Synthesis andDesign . . . . . . . . . . . . . . . . . . . . . . . . . . 32.2. Generic Problem Denition . . . . . . . 42.3. Process Synthesis–DesignMethods. . . . . . . . . . . . . . . . . . . . . . 52.4. Challenges and Opportunities . . . . . 113. Process Integration–Energy. . . . . . . . 123.1. Process Integration–Introduction toKey Concepts and Major Topics . . 12
3.1.1. Design of Heat ExchangerNetworks (HENs) . . . . . . . . . . . . . . . 133.1.1.1. The Grassroots Design Case . . . . . . 143.1.1.2. The Retrofit Design Case . . . . . . . . 203.1.2. Correct Heat Integration . . . . . . . . . . 22The topic
Process Systems Engineering
was coordinated by
Rafiqul Gani, Krist Gernaey
, and
Gurkan Sin.
Ó
2013 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim10.1002/14356007.o22_o08
 
3.1.3. Use of Optimization in ProcessIntegration . . . . . . . . . . . . . . . . . . . . . . . 223.1.4. Use of Exergy in Process Integration . 243.1.5. Heat Recovery in Batch Processes . . . 243.1.6. Expansions of the Pinch Concept . . . . 253.1.7. Concluding Remarks and FutureDirections . . . . . . . . . . . . . . . . . . . . . 26
3.2. Introduction to the Synthesis of HeatExchanger Networks . . . . . . . . . . . . 26
3.2.1. Problem Statement . . . . . . . . . . . . . . 263.2.2. Minimum Utility Cost . . . . . . . . . . . . 273.2.2.1. Partition of Temperature Scale . . . . 273.2.2.2. Linear Programming TransshipmentModel . . . . . . . . . . . . . . . . . . . . . . 283.2.2.3. Illustration . . . . . . . . . . . . . . . . . . . 293.2.3. Minimum Number of Matches . . . . . . 303.2.4. Derivation of Optimal HEN Structure. 323.2.4.1. Problem Statement . . . . . . . . . . . . . 323.2.4.2. HEN superstructure . . . . . . . . . . . . 323.2.4.3. Mathematical Formulation of the HENSuperstructure . . . . . . . . . . . . . . . . 323.2.5. Simultaneous HEN Synthesis Approach 35
4. Process Intensification . . . . . . . . . . . 364.1. Introduction. . . . . . . . . . . . . . . . . . . 364.2. Denition of PI . . . . . . . . . . . . . . . . 364.3. Process Systems Engineering (PSE) andProcess Intensification (PI) . . . . . . . 37
4.3.1. Synthesis and Design. . . . . . . . . . . . . 394.3.2. Modeling and Simulation. . . . . . . . . . 39
4.4. Analysis and Verification. . . . . . . . . 394.5. Perspective. . . . . . . . . . . . . . . . . . . . 405. Reactive Distillation Processes. . . . . . 405.1. Graphical Design Methods. . . . . . . . 40
5.1.1. Element Balances and EquilibriumCondition . . . . . . . . . . . . . . . . . . . . . 415.1.2. Design of Reactive DistillationColumns . . . . . . . . . . . . . . . . . . . . . . 415.1.2.1. Binary-Element Reactive Systems. . 415.1.2.2. The Reactive Equilibrium Curve. . . 435.1.2.3. Constant Total Element Mass OverflowAssumption (CTEMO) . . . . . . . . . . 435.1.2.4. The Reactive McCabe–ThieleDiagram. . . . . . . . . . . . . . . . . . . . . 435.1.2.5. Accounting Heat Effects: The ReactivePonchon–Savarit Diagram. . . . . . . . 445.1.3. Application Examples . . . . . . . . . . . . 465.1.4. Conclusions. . . . . . . . . . . . . . . . . . . . 49
5.2. New Applications. . . . . . . . . . . . . . . 50
5.2.1. Clean Fuels, Challenges andOpportunities . . . . . . . . . . . . . . . . . . 505.2.2. Methodology. . . . . . . . . . . . . . . . . . . 515.2.3. Case Study: Production of Ultra-CleanDiesel. . . . . . . . . . . . . . . . . . . . . . . . 515.2.3.1. The Reaction System (Stage 1) . . . . 525.2.3.2. Model Formulation: Batch ReactiveDistillation Process (Stage 2) . . . . . 535.2.3.3. Conceptual design of a reactivedistillation column (Stage 3). . . . . . 535.2.3.4. Rigorous Simulation of ReactiveDistillation Process (Stage 3) . . . . . 555.2.4. Conclusions. . . . . . . . . . . . . . . . . . . . 56
6. Chemical Product Synthesis/Design. . 566.1. Introduction. . . . . . . . . . . . . . . . . . . 566.2. Design, Synthesis, and Formulation. 57
6.2.1. Mathematical Formulation of theChemical Product Design Problem . . . 586.2.2. Database Searches. . . . . . . . . . . . . . . 596.2.3. Enumeration & Generation . . . . . . . . 596.2.4. Optimization . . . . . . . . . . . . . . . . . . . 60
6.3. Tools for Product Design. . . . . . . . . 60
6.3.1. Computer-Aided Mixture/Blend Design(CAM
b
D) . . . . . . . . . . . . . . . . . . . . . 626.3.2. Computer-Aided Molecular Design(CAMD). . . . . . . . . . . . . . . . . . . . . . 626.3.3. Design ofStructured Chemical Products 63
6.4. Example: Design of an InsectRepellent . . . . . . . . . . . . . . . . . . . . . 656.5. Conclusions and Future Directions . 677. Approaches to Pharmaceutical ProductDesign . . . . . . . . . . . . . . . . . . . . . . . . 687.1. Introduction. . . . . . . . . . . . . . . . . . . 687.2. General Concepts in PharmaceuticalProduct Design . . . . . . . . . . . . . . . . 687.3. Design and Development of ActivePharmaceutical Ingredient. . . . . . . . 69
7.3.1. Overview . . . . . . . . . . . . . . . . . . . . . 697.3.2. Ligand Screening . . . . . . . . . . . . . . . 697.3.3. Structure-Based Drug Design. . . . . . . 71
7.4. Pharmaceutical Formulation Design 71
7.4.1. Overview . . . . . . . . . . . . . . . . . . . . . 717.4.2. Formulation Properties and Selection . 717.4.3. Computer-Aided Molecular Design of Excipients. . . . . . . . . . . . . . . . . . . . . 72
7.5. Example: Formulation Design toMinimize Aggregation of ProteinDrugs. . . . . . . . . . . . . . . . . . . . . . . . 73
7.5.1. Overview . . . . . . . . . . . . . . . . . . . . . 737.5.2. Prediction of Protein Aggregation . . . 737.5.3. Design of Excipients for the Minimizationof Aggregation . . . . . . . . . . . . . . . . . 74
7.6. Conclusions and Future Directions . 748. Acknowledgments . . . . . . . . . . . . . . . 74
2 Process Systems Engineering, 4. Process and Product Synthesis, Design, and Analysis
 
1. Introduction
This article provides the state-of-the-art of se-lected topics related to product and processsynthesis and design. In the process synthesisand design area, emphasis has been given to‘integrationand ‘intensification’’. Underproduct design, two examples are given.Chapter 2 starts with an introduction to pro-cess synthesis and design, followed by Chap-ter 3, which deals with energy integration,where two approaches are presented. One ap-proach is based on the well-known pinch tech-niqueanditsfurtherextensions(Section3.1and
Pinch Technology), while the other ap-proach is based on mathematical programming(Section 3.2). The objective in both cases is todetermine the optimal heat exchange network and energy integration. Chapter 4 starts with ageneral introduction to the concept of processintensificationtogetherwithreviewsofsuccess-ful application, important issues and the needforageneralmethodology.Reactivedistillationis a special example of process intensification.Section 5.1 provides a method for design of reactive distillation columns and Section 5.2 anexample of application of the design method.The last two Chapters 6 and 7 present ageneral method for chemical product designand a specific example of pharmaceutical prod-uct design, respectively.
2. Process Synthesis and Design
2.1. Objective of Process Synthesisand Design
In process synthesis and design the objective istofindasequenceofoperationsthatcanconvertthe given raw materials to the desired products.This can be a continuous process or a batchprocess. The process must be capable of con-verting input (feed streams) to output (productstreams). Furthermore, it is necessary to deter-minethedesignoftheequipmentsintheprocessand the appropriate conditions of operation.Finally,theidentifiedsolutionmustbeanalyzedfor verification.The synthesis issues usually deal with thequestions of configuration of operations, whilethedesignissuesusuallydealwiththequestions
Symbols
A
b
: formula matrixb
F
: total feed ow (element-based)b
B
: total bottom ow (element-based)b
D
: total distillate flow (element-based)b
l
: liquid-element streamb
v
: vapor-element streamA, B, C: elementsF
Di
: component-based driving forceF
bDi
: element–based driving forceH
b,l
: liquid enthalpy stream(element-based)H
b,v
: vapor enthalpy stream(element-based)H
b,B
: bottom enthalpy (element-based)H
b,D
: distillate enthalpy (element-based)H
b,F
: feed enthalpy (element-based)L: liquid stream (Component-based)M: total number of elements in thesystemNC: total number of components in thesystemN: total number of platesP: pressureq
b,B
: reboiler duty by bottom(element-based)q
b,D
: condenser duty by distillate(element-based)R: rectifying sectionS: stripping sectionT: temperatureT
F
: feed temperatureV: vapor stream (component-based)W
l
: liquid element fractionW
v
: vapor element fractionW
B
: element fraction in the bottomsW
D
: element fraction in the distillateW
F
: element fraction in the feedx: liquid mole fractionx
B
: mole fraction in bottomproductx
D
: mole fraction in distillateproducty: vapor mole fractionz
F
: feed mole fraction
a
ij
: relative volatility
a
bij
: element relative volatility
u
F,v
: vaporization fraction of the feed
Process Systems Engineering, 4. Process and Product Synthesis, Design, and Analysis 3

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