Rainer Heimig Multiphase Flow and Transport Processes in the Subsurface ——. A Contribution to the Modeling of Hydrosystems Pa Springer bgSpringer Berlin Heidelberg New York Barcelona Budapest Along Kong London Milan Paris Santa Clara Singapore Tokyo Rainer Helmig Multiphase Flow and Transport Processes in the Subsurface A Contribution to the Modeling of HydrosystemsSeries Editors Prof. Dr. U. Férstner Arbeitsbereich Umweltschutztechnik Technische Universitit Hamburg-Harburg EiGendorfer StraBe 40 D-21073 Hamburg, Germany Prof, Robert J. Murphy Dept. of Civil Engineering and Mechanics College of Engineering University of South Florida 4202 East Fowler Avenue, ENG 118 Tampa, FL 33620-5350, USA Prof. Dr. ir. W. H. Rulkens ‘Wageningen Agricultural University Dept. of Environmental Technology Bomenweg 2, 2.0. Box 8129 ‘NL-6700 EV Wageningen, The Netherlands Author Translator Dr. Rainer Helmig Petra Schulz Universitit Stuttgart Berthold-Brecht-Strafe 10 Institut fiir Wasserbau D-69207 Sandhausen, Germany Pfaffenwaldring 61 ‘D-70569 Stuttgart, Germany ISBN 3-540-62703-0 Springer-Verlag Berlin Heidelberg New York Cataloging-in-Publication Data applied for Die Deutsche Bibliothek - CIP-Binheitsaufnahme Helmig, Rainer: | ‘Multiphase flow and transport processes in the subsurface: a contribution to the modeling of hydrosystems / Rainer Helmig.- Berlin ; Heidelberg ; New York ; Barcelona ; Budapest ; Hong Kong ; London ; Milan ; Paris ; Santa Clara ; Singapore ; Tokyo : Springer, 1997 (Environmental Engineering) ISBN 3-540-62703-0 ‘This work is subject to copyright. All rights are reserved, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, re-use of illustrations, recitation, broadcasting, reproduction on microfilm or in other ways, and storage in data banks, Duplication of this publ ° parts thereof is permitted only under the provisions of the German Copyright Law of September 9, 1965, in its current version, and permission for use must always be obtained from Springer-Verlag, Violations are liable for prosecution act under Germany Copyright Law. © Springer-Verleg Berlin Heidelberg 1997 Printed in Germany ‘The use of general descriptive names, registered names, trademarks, ect. in this publication does notimply, even in the absence of a specific statement, that such names exempt from the relevant protective laws and, regulations and therefore free for general use, ‘Typesetting: Camera-ready by author Cover: Struve & Partner, Heidelberg SPIN: 10550633 61/3020 - 5 43 2.1 0- Printed on acid-free paper Preface ‘The prognosis of the flow and transport processes connected with the hydrological cycle is an essential precondition for the evaluation of man’s intervention in nature and the resulting changes of the water balance and quality. Progress concerning the prognosis or evaluation of coupled flow and transport processes in hydrosystems can only be made if experimental and numerical methods are interconnected. Here, numerical methods become in- creasingly important, particularly if the simulation of complex practical prob- lems is concerned, such as the multiphase flow and transport processes in the hydrosystem subsurface, which will be discussed in this book A general model formulation is an important precondition for the sim- ulation of coupled physical, chemical and biochemical processes (multiphase processes). Thus, the objective of this book is to develop a general formulation of the basic concepts, to give a description of the resulting mathematical and numerical modeling, and to discuss the latest developments concerning the computation of multiphase processes for porous and heterogeneous porous media. This book is intended to give orientation to everybody whose job it is to develop and apply complex multiphase models. This publication results from my work at the Institut fiir Wasserban, chair for hydraulics and groundwater, at the University of Stuttgart. Large parts are based on my postdoctoral thesis accepted by the Fakultat fir Bauingenieur- und Vermessungswesen at the University of Stuttgart. I would like to thank Prof. H. Kobus for giving me his constant sup- port, for the freedom I enjoyed concerning the planning and carrying out of my examinations, and for accepting to act as main referee, Thanks also to Prof. W. Ehlers (Stuttgart), Prof. W. Zielke (Hannover) and Prof. K. Pruess (Berkeley) for our invaluable discussions, for their helpful suggestions, and for acting as referees. Particularly important for the progress of this work were the numer- ous discussions I had with my colleagues at the Institut fiir Wasserbau. My very special thanks go to the members of my working group, Christoph Braun, Holger Class, Martin Emmert, Jean Croise, Ralf Huber, Annette Hem- minger, Heike Nass, Lina Neunh&userer, Silke Rademacher, Hussam ShetaVI Preface und Dorothee Schweizer, for their help which always was unselfish and effec- tive. The long way I had to go until this book was finished was smoothed by Heike Ruess and Steffen Ochs, who helped me solve many small everyday problems by their expert knowledge of IdTgX. Finally, I am glad about the fruitful discussions I had with Peter Bastian from the Institut fiir Computer- anwendungen III at the University of Stuttgart, which always gave me new ideas. Essential for the English version of this book was its excellent translation by Petra Schulz. Such a book can only be written with the help of many people, and I would like to thank especially Martin Emmert and Ralf Huber for their corrections and helpful suggestions. Thanks also to Jane Allen and John Ewing for their critical reading of the manuscript. I would also like to thank the Springer Verlag and especially E. Raufelder for the publication of this book and for the pleasant and congenial cooperation. Finally, my most special thanks are for my wife Barbel and my son Jan for their generous understanding and their help. Whenever work became too serious, they were always there for me. July 1997 Rainer Helmig Table of Contents 1.2 Problem formulation and exact definition of the subject 1.2.1 Application of the different models . 1.2.2. Remarks on the term model... ... 1.2.3 Objective and structure of this book Fundamental principles of conceptual modeling 2.1. Preliminary remarks 2.1.1 General remarks 2.1.2 Definitions and fundamental terms . System properties 2.2.1 Mass and mole fractions 2.2.2 Density 2.2.3. Viscosity 2.24 Specific enthalpy, specific internal energy . 2.2.5 Surface tension 2.2.6 Specific heat capacity Phase state, phase transition, phase change 2.3.1 Phase state.............00e : 2.3.2 Phase transition, phase change . Capillarity..... . 2.4.1 Microscopic capillarity 2.4.2 Macroscopic capillarity 2.4.3. Capillarity in fractures . Hysteresis .Table of Contents Definition of different saturations . Relative permeability . 2.7.1 Permeability . 2.7.2 Relative permeability at the micro scale ........... : 2.7.3 Relative permeability at the macro scale 2.7.4 Relative permeability-saturation relation in fractures 2.7.5 Fracture-matrix interaction 2.8 Pressure and temperature dependence of porosity . Mathematical modeling 3.1 General balance equation ..... 3.14 ditions and assumptions 3.1.2 The Reynolds transport theorem in integral form 3.1.3, Derivation of the general balance equation 3.1.4 Initial and boundary conditions 3.1.5 Choice of the primary variables Continuity equation per phase 3.2.1 Time derivative Momentum equation and Darey’s law 3.3.1 General remarks ......... 3.3.2. Darcy’s law of single-phase flow . 3.3.3. Generalization of Darcy's law for inultiphase flow .. General form of the multiphase flow equation 3.4.1 Pressure formulation ... . 3.4.2 Pressure-saturation formulation ... 3.4.3. Saturation formulation 3.4.4 Mathematical modeling for three-phase infiltration and remobilization processes . . ‘Transport equation ..... 3.5.1 Basic transport equation 3.5.2 ‘Transport in a multiphase system 3.5.3 Description of the mass transfer between phases . .. 3.5.4 Multicomponent transport processes in the gas phase . Energy equation . Multiphase/multicomponent system Table of Contents Numerical modeling Classification 4.1.1 Problem and special solution methods 4.1.2 Fundamentals of discretization 4.1.3 Conservative discretization . 4.1.4 Weighted residual method .. Finite element and finite volume methods 4.2.1 Spatial discretization 4.2.2 Choice of element types ..... 4.2.3’ Galerkin finite clement method . . 4.2.4 Subdomain collocation — finite volume method . 4.2.5 Time discretization Linearization of the multiphase problem . 4.3.1 Weak nonlinearities 4.3.2 Strong nonlinearities . . : 4.3.3 Handling of the nonlinearities 4.3.4 Example: Linearized two-phase equation Discussion of the instationary hyperbolic (convective) trans- port equation ..............0.6 . 4.4.1 Classification of hyperbolic differential equations 4.4.2 A linear hyperbolic transport equation . 4.4.3. A quasilinear hyperbolic transport equation Buckley-Leverett equation 444 Analytical solutions for the Buckley-Leverett problem Special discretization methods 4.5.1 Motivation ...... 4.5.2. Upwind method — finite difference method 4.5.3 Explicit upwind method of first order — Fully Upwind 4.5.4 Multidimensional upwind method of first order 4.5.5 Explicit upwind method of higher order — TVD tech- niques 4.5.6 Implicit upwind method of first order — ally Upwind 4.5.7 Petrov-Galerkin finite element method 4.5.8 Additional remarks on conservative discretization - 196 . 196 . 200 201 205 213x Table of Contents 4.5.9 Flux-corrected method. 5 Nomenclature 4.5.10 Mixed-hybrid finite element methods Comparison of the different discretization methods 5.1 Discretization 5.1.1 Finite clement Galerkin method 5.1.2. Subdomain collocation finite volume method (box method). ee Boundedness principle — discussion of a monotonic solution . Comparative study of the different methods in homogeneous symbol definition dimension heat conductivi 2 porous media eat conductivity m/s} 5.3.1 Multiphase flow without capillary pressure effects — a m?] fracture aperture Buckley-Leverett problem perture Im} 5.3.2. Multiphase flow with capillary pressure effects — MeWhorter problem Heterogeneity effects . Comparative study of the methods for flow in heterogeneous cut-off fracture aperture [m] mean fracture aperture [m) specific volume heat kJ /(mK)] organic component -] canteen, specific heat capacity at constant pressure kIT /(kgK)] F porous media . average heat conductivity ;[W/(mK] 5.6 Five-spot waterflood problem .. 2 specific heat capacity at constant volume [kT/(kgK)) S, & molar concentration of component « in phase @, c® =n" /V = o*/M* mol /m?] set of continuous funetions -] Test problems — applications 6.1 DNAPL-Infiltration 6.2 LNAPL-Infiltration 6.3 Non-isothermal multiphase/multicomponent flow 6.3.1 Heat pipe 6.3.2. Study of bench-scale experiments microscale: characteristic length im tensor of hydrodynamic dispersion m/s] dispersion tensor m?/s] molecular diffusion tensor of a component K Final remarks BRTRTEINES NE 5 in phase a m?/s] Euklidian vectore space -] fractional flow function of wetting phase -] phase distribution function numerical flux variance = number of degrees of freedom force diffusive fluxNomenclature convective flux cubic upwind function quadratic upwind function gravity gravity vector (0,0,—g)? solution domain subdomain of @ element length specific enthalpy piczdmetric head = pressure head (p/ag) + geodesic height (2) Henry constant coefficients of the Jacobian Knudsen number Boltzmann constant, k = 1.38066 - 10-78 = R/Na absolute permeability relative permeability number of components hydraulic conductivity permeability tensor tensor of hydraulic conductivity coefficient: matrix characteristic length of the REV operator length Lagrange polynomial Van Genuchten (VG) parameter minmod slope mass flux mass of components «, m* = M*/n* mass flux of phase a across the boundary ° molecular mass molecular mass of component, M* = m*/n* mass matrix kg/s] kg] kg/s] kg/mol] g/mol] -] Nomenclature XH normal vector Van Genuchten (VG) parameter number of subdomains G* C G number of elements number of nodes number of components number of phases pore space of phase @ amount of component « basis function Avogadro constant, N = 6.0221367 - 10? pressure partial pressure of component « in phase a atmosphere pressure capillary pressure capillary pressure between phase a and phase Brooks-Corey (BC) parameter, entry pressure gas pressure saturation vapor pressure total system pressure essential boundary condition for pressure p number of phases Peclet number flux secondary volume flux (sources and sinks) specific heat radius changes in set volume flux (sources and sinks) coordinates in the local coordinate system thermal retardation individual gas constant, R; = R/M* universal gas constant, R = 8.31451 = k N4 Reynolds number 1/kmol] [Pa] [Pa] Pa] Pa] Pa] [Pa] [Pa] [Pa] [Pa] [M/LT?) -] -] m/s] (m3 /(ms)] kJ/kg) rm) -] m®/s] -] -] kT /(kgK)] kT /(kmolK)] INomenclature Raviart~Thomas space specific entropy effective saturation saturation of phase a residual saturation of phase a tangential saturation of phase a essential boundary condition for saturation S time set of test functions temperature solution vector approximated solution function specific internal energy solution function at time ty internal energy patch volume Darcy velocity specific volume vector of Darcy velocities pore velocity velocity of the solid matrix volume volume flux mass flux test function energy dissipation work volume changing work concentration mole fraction of the component boundary concentration coordinates in the global coordinate system coordinates in main directions of hydraulic conductivity -] kI/(kgK)) m/s] im? /keg] [m/s] m/s] [m/s] m3] m/s] kg/s] [-] kJ] kJ] J] kg/m) {mol/mol} [kg/m] [rm] [rm oes aayo ery pea 4 Nomenclature XV mass fraction geodesic height state variable real gas coefficient upwind parameter angle Van Genuchten (VG) parameter longitudinal dispersivity transverse dispersivity cubic upwind factor isothermal compressibility coefficient isobaric thermal expansion coefficient spreading pressure angle deformation boundaries of definition domain G increment Kronecker symbol residuum, chemical potential number of neighbor nodes of node i implicitness parameter component, Brooks-Corey (BC) parameter heat conductivity of phase a mobility dynamic viscosity kinematic viscosity, v = y/o density partial density of component x, 9” = m"/V = c*M* surface tension standard deviation truncation error fluid shear heat flux density -] rm] -] Nm/(kgK)] -] P, rad] Pa-]Nomenclature porosity 1. Introduction = volume/total volume through which a flow takes place set of spatial points aid parameter a air phase 7 wetgnhe 1.1 Problem classification d dispersion ,y,2 coordinate directions e element %, Phase Water is one of the fundamental clements of life on our planet. The existence E energy 6 component of water is an essential condition for human, animal and plant life, and wa- 9 gas phase ter is also an important transport medium for energy, different, components, h discretely approximated function contaminants and organisms. The hydrosystem subsurface represents a sub- i,j,k,1 node domain of the whole hydrologic cycle krit critical value Exponents: K number of components c organic component K cubic d downstream l left e element n non-wetting phase w water component 7 Ne ees lump ae hydrosystem hydrosystem n time step a air component ra aie ree ° oil Kk component P predictor step K convection pm thermal n time step sre a i r pressure subsurface ® hyenpher r residual u upstream SD change ann r right ew upwind Fig. 1.1: Coupling of atmosphere and hydrosphere (hydrosystems sea, subsurface : R resulting PG Petrov-Galerkin and surfece water) : Q quadratic SG standard Galerkin | s solid phase FU fully upwind / / / | = wetting phase . discrete nodal value and is coupled via the system boundaries with the atmosphere and the hy- drosystems surface water and sca (Fig. 1.1). An interconnected relationship exists between groundwater and the other subdomains of the hydrologic cycle (63)1, Introduction ‘At the system boundaries, exchange processes take place which can be caused by nature or by civilization. These processes include the infiltration of water, nutrients, energy and contaminants through the recharge of ground- water by rainfall, as well as through the interaction with surface water and the sea. The importance of groundwater and thus of the entire hydrosystem subsurface becomes clear if we take a look at the fact that, in Germany, 63% of all drinking water is directly taken out of the groundwater reservoirs, and 22% is obtained frorn spring water, filtrate from river banks and enriched groundwater [54] ‘The groundwater quality is endangered by a multitude of contaminants. Although contaminants may enter the ground via accidental spills, the ma- jority of problems arises from disposal dumps that are not water-tight, from leaking tanks, from uncontrolled disposal of industrial waste products and the like. It gocs without saying that the key interest of environmental protection should be not to pollute the subsurface and the entire environment, at all. This is particularly important for the hydrosystem subsurface because a re- mediation is extremely complex, if at all possible (see, e.g., Kobus et. al. (1996) (127), Pankow and Cherry (1996) (176]). ‘The hydrosystem subsurface is a multiphase system. The loose and solid rock matrices represent the spatially fixed subsystem, whereas cavity-filling fluids like groundwater and soil air represent mobile subsystems (see Luckner et, al. (1993) (35]). The hydrosystem subsurface is an open system whose boundary conditions can be subject to strong spatial and temporal oscilla- tions. A special difficulty is that the coupling of the physical, chemical and microbiological processes varies strongly, so that the flow and transport pro- cesses take place at extremely different scales. These range from the regional scale of an investigated area and the geological structures of the subsurface and the pore space to the molecular scale of the microbiological processes (Fig. 1.2) By numerical flow and transport models, we can take an integrating look at the physical, chemical and microbiological aspects, i.e. they are a useful basis for decisions concerning the preservation or improvement of the ground- water quality. In many cases, these models have successfully made possible 1.1 Problem classification 3 the planning of groundwater management measures with respect to ground- water quality and protection — the prediction of the presumed effects of groundwater contaminations ~ the planning and specification of protection and remediation measures (see, e.g., Kinzelbach (1987) [123], Kobus and Kinzelbach (1989) [129], Kobus (1992) [125], Dracos and Stauffer (1994) (60}). Most of the existing flow and transport models describe the groundwa- ter flow and the convective-dispersive spreading of one or more components entirely dissolved in water (multicomponent/single~phase model). Some sub- stance groups frequently used in industry, however, are hydrophobic, i.e. they are immiscible with water and only slightly soluble (for example, halogenated hydrocarbons and petroleum products). In contrast to the transport of dis- solved contaminants, these contaminants represent an individual phase whose flow movement must be described. Thus, the unsaturated zone is a three phase system consisting of the water, air and contaminant phase. The balance equations in such a multiphase system are described by far more complex laws than in the case of components dissolved in only one water phase (see Bear (1989) (22], Lake (1989) [138] and Pankow (1996) (176]). For a quantitative description and predictic computation of temperature dependent processes, as they occur, for example, during the storage of ra- dioactive waste or during thermal remediation processes, in addition to the movement of the individual phases, phase transitions and transport and heat transfer processes must also be accounted for. The generation of the neces sary model concepts and of the corresponding prediction instruments is an interdisciplinary problem which joins, among others, aspects from geology, fluid mechanics, geophysics, thermodynamics, chemistry, mathematics and microbiology. ‘The numerical modeling of the isothermal and non-isothermal multiphase processes is a central element in the range of methods, which helps for a better understanding of the complex flow and transport processes and allows for predictional computations, for example, with respect to possible remediation strategies. The theoretical basis and the numerical-mathematical application are subject of the following chapters1. Introduction <) Fig. 1.2: The range of scales in subsurface process (after Kobus and de Haar (1995) (108]) groundwater reservoir hydrogeological aquifer structure local heterogeneity single pores (fractures) boundary layer 1.2 Problem formulation and exact definition of the subject 1.2 Problem formulation and exact definition of the subject 1.2.1 Application of the different models The decision to use a (numerical) model for the investigation of a specific problem can be motivated by different facts. In the following, some possibil- ities are listed. — Predictional computations Interventions into or changes of a groundwater system can be simulated, and the effects on selected parameters can be estimated. Possibilities for such a prediction are, for example, the estimation of the effects of a real or hypothetical contaminant infiltration. An important prerequisite is the previous calibration and validation of the numerical model. Process understanding Numerical models enable us to compare different hypotheses on the behav- ior of a system. The model explains a situation which has been observed or otherwise seems plausible. An optimal understanding of the complex processes at different scales and of the resulting system behavior is a fun- damental condition for, e.g., efficient in-situ remediation techniques. The strongly coupled multiphase processes often have surprising effects which must be examined. Derivation of parameters from measured data Experimentally measured data (e.g., pressure distribution) do not always correspond to the parameters of interest (e.g., fractional flow). On the basis of a numerical model which describes the measured states of the system, the desired parameters can be deduced. In the following, a few typical problems are described where the application of multiphase flow and transport models is possible. 1.2.1.1 Prognosis and estimation of the effects of a hydrophobic contaminant infiltration. The spreading of contaminants in the subsur- face takes place in different ways due to substance properties, aquifer type and type of infiltration. From a physical point of view, we often have to deal with fluids immiscible with water or only slightly soluble. Thus, these fluids6 1. Introduction represent individual phases in the subsurface, and their flow behavior must be described as a multiphase problem. From a chemical point of view, these contaminants are, above all, organic substances frequently used in industry as mineral fuels (e.g., petrol, fuel oil) and as solvents, cooling agents and deter- gents (e.g., chlorinated hydrocarbons). A common trait of these substances, termed Non-Aqueous Phase Lignids (NAPLs), is that they are only slightly soluble in water and have a lower surface tension compared to that of water. This is the reason for their characteristic behavior in the subsurface, In most cases, the mineral fuels have a lower density and a higher viscosity than war ter ~ they are termed Light NAPLs (LNAPLs) —, whereas the halogenated hydrocarbons have a higher density and often a lower viscosity — they will be called Dense NAPLs (DNAPLs). Figure 1.3 compares the infiltration and spreading behavior of hydropho- bic substances - DNAPL and LNAPL - in a porous medium with different permeabilities. If we take a look at the NAPL flow paths, we can observe dif- ferent processes leading to contamination of the soil air, the groundwater and the soil. Heterogeneities have a decisive influence on the spreading behavior. ‘This is particularly important in the case of fractured aquifer systems (see Fig. 1.4). IfLNAPL infiltrates into the subsurface, it mainly seeps vertically down- ward first through the unsaturated soil zone due to gravity. At the same time, a horizontal dispersion can also take place due to the layering of the subsur- face and due to capillary pressure effects. Directly above the water table, an LNAPL lense occurs which mainly spreads horizontally. The migration of DNAPL in the unsaturated zone is analogous to that of LNAPL. In this case, however, we have a fluid heavier than water, which continues to infiltrate downward into the saturated domain, Figure 1.3 shows that, depending on the heterogeneities in the aquifer, the migration can also take place against the groundwater flow direction. Even a substance immiscible with water does not remain entirely in the NAPL phase. In general, the considered organic substances show a slight sol- ubility despite their hydrophobic properties, so that the NAPL generates a plume of dissolved substances in the groundwater. Additionally, the investi- gated substances often contain easily volatile components which can escape 1.2 Problem formulation and exact definition of the subject 3 : sented sone oil (LNAPL) saturated zone lower boundary of aguifer NAPL phase gs phase (soil ain) soil grain Fig. 1.3: Comparison of the infiltration and spreading behavior of two hydrophobic substances in a porous medium (after Mackay and Cherry (1989) [155]); original and micro scale via the soil air. Even in small amounts, these components can be toxic or change the taste and smell of the water, so that it can no longer be used as drinking water. In order to estimate the potential danger of a NAPL infiltration and to prepare the eventual planning and application of remediation techniques, we must determine the size and the temporal aspects of the NAPL distribution. In particular, the heterogeneities must be accounted for.1. Introduction water table (yy va, into and sorbed dissolved onto rock matrix ‘chematic representation of a DNAPL (TCE) infiltration into a fractured porous medium (after Mackay and Cherry (1989) (155]); original and micro scale 1.2.1.2 Disposal of biological, chemical and radioactive waste in rock caverns, The urgent need for deposits for biological, chemical or ra- dioactive waste has made solid rock extremely interesting because, in many cases, it is considered to have almost no hydraulic conductivity. Realistically, however, the natural barrier solid rock consists of a system of fractures and shear zones which are generally interconnected over large distances. There- fore, slow flow processes can definitely take place (Fig. 1.5). Measurements in caverns have shown (see Thunvik and Braester (1991) (229]) that, after a certain amount of time, contaminated gas escapes, for example, due to corro- sion or microbiological degradation, and infiltrates into the generally water~ saturated surrounding rock matrix. Furthermore, near a radioactive waste deposit, the strong temperature gradients must additionally be accounted 1.2 Problem formulation and exact definition of the subject (fresh water) jas migration in fractured system rock cavern (contaminant gas) Fig. 1.5: Schematic representation of gas migration processes in fractured rock for. In order to receive information about the natural storage properties and to answer the question of how long the contaminants remain in the subsurface and when they possibly escape into the biosphere, extensive investigations of the isothermal and non-isothermal multiphase behavior (e.g., water-gas) be- come increasingly important (see NAGRA (1988) (169]). 1.2.1.3 Planning and specification of remediation processes. A spe- cial prognosis concerns the investigation of the remediation processes’ effi- ciency. These remediation processes include the decontamination of the un- saturated or saturated zone, for example, by the extraction of contaminated water and rinsing, the infiltration of dissolved substances in order to provoke chemical-biological conversions, or the supply of heat in order to increase the mobility and the vaporization rate in situ (see Kobus et al. (1998) [128]). The flexibility of numerical models enables us to compare the efficiency of different configurations and methods. A decisive aspect is often the remediation time. The classical soil air venting by a forced current of air, for example, can take from 1 to 10 years. However, it is possible to enhance this process thermally. In this case, the technical side is considerably more complex and the method is considerably10 1. Introduction extraction of steam injection water steam injection p= Steam u & NAPL NAPL condensation (residual - front saturation) g unsaturated == heterogeneities zone vaporization NAPL zone Fig. 1.6: Thermally enhanced recovery of soil air more expensive; the remediation time, however, can be reduced significantly. Figure 1.6 illustrates the possible application of a thermally enhanced soil air venting in the case of a NAPL contamination in the unsaturated zone. ‘The numerical modeling helps to decide which method is the most promising under the given conditions and for the remediation techniques. On this basis, it is also possible to estimate the cost of a remediation 1.2.2 Remarks on the term model The scientific basis of all simulation models are models or model concepts which adequately describe the complex coupled processes taking place within a system. A model is defined as the result of an abstraction which, based on certain criteria, reduces the considered system to a few single aspects. We will first discuss several model concepts in order to determine how they must be understood within this work. Conceptual model Inevitably, the basis of all simulation models are model concepts which ad- equately describe the system under consideration, as well as the relevant physical, chemical and microbiological processes. A conceptual model is the 1.2 Problem formulation and exact definition of the subject i description of a (hydro) system, subsystem or process which is able to rep- resent those aspects of the system behavior that are relevant for the model’s application (after Hydrocoin (1990) {114]). Here, the degree of abstraction is very important. This will be illustrated in the following example of a four- phase water-LNAPL-soil air (gas)-solid matrix system. closed area four phases / three components - model concept ‘oohngue, infiltration atinking water LNAPL phase soil vapor —_ _Z__water table > LNAPL (dissolved) =. > groundwater flow => aquitard closed area® contaminant source regional area single phase - two compo! Fig. 1.7: Potential danger of subsurface contaminations — close-in and regional significance Figure 1.7 shows an LNAPL infiltration process in a homogeneous soil. Investigating the dangerous effects of this contaminant infiltration, we can distinguish two different domains. Conceptual model + close to the infiltration zone In the vicinity of the infiltration zone, the behavior of immiscible fluids in the12 1. Introduction subsurface must be described as a multiphase process becanse the contam- inant, as well as the aqueous and gas phase, is mobile (for example, during remediation by air venting). Figure 1.8 shows the possible interactions in the unsaturated and the saturated zone. Here, a description of the infiltration and front behavior of the LNAPL phase (hydraulic investigations) must be based on a three-phase model concept (sec Figure 1.8). Decisive fluid and fluid-fluid parameters are interfacial tensions, densities and viscosities. 1.2 Problem formulation and exact definition of the subject macro scale soil vapor xxtraction ‘contaminated gas groundwater LINAPL infiltration ‘ground surface contaminated ‘groundwater micro scale ~ solid matrix = NAPL (liquid) = water (liquid) ~ gas gas phase ‘components: ~air + water 4-phase system > organic water phase components: - water + organic gas phase components: alr clay particle A + micro crack —) water phase components: ~ water ~ organic. air organic substance LNAPL phase components: - organic -water - air Fig. 1.8: Interaction in a 4-phase system for an infiltration of LNAPL into the unsaturated zone ~ close-in zone1. Introduction Even a substance immiscible with water does not remain entirely in the LNAPL phase. Despite their hydrophobic property, the considered organic substances are generally slightly soluble in water. Thus, the LNAPL body begins to form a plume of dissolved substances in the groundwater. Addition- ally, LNAPL often contains highly volatile components, which can partition into the soil gas phase and be subsegently removed by soil vapor extraction. The model concept must be generalized in such a way that phase saturations, all components of each phase, phase transitions and reaction processes are also accounted for. If, in addition to the fluid interaction processes mentioned above, we also want to consider sorption processes, we must integrate not only the fluid phases into the model concept, but also the solid matrix as an inde- pendent immobile phase. Thus, the example shown in Fig. 1.8, which assumes one single contaminant, is based on a four-phase / three-component model concept. In addition to the previously mentioned fluid properties, the dissohu- tion, vaporization, sorption and reaction behavior must also be accounted for. If soil remediation and groundwater protection methods are applied, other aspects must also be integrated into the multiphase / multicomponent model concept, such as phase transitions due to heat in the case of thermally en- hanced remediation techniques. Model concepts for multiphase / multicom- ponent. systems which make special assumptions (e.g., local thermodynamic equilibrium) depending on the specific problem, have been developed, for ex- ample, by Abriola and Pinder (1985) [1], Falta et al. (1992) (68), Unger et al. (1994) (234). Conceptual model —» — regional scale Contamination of larger areas which may endanger the water supply can only be caused by a slow dissolution of the contaminant in water (Fig. 1.7). The zone in which the LNAPL phase is present is often referred to as a dis- solved contaminant source which exists until the LNAPL is totally dissolved (see Kinzelback (1987) [128]). In the case considered here, we have a single fluid phase / two-component model concept. Depending on the problem, the conceptual models can be simplified or generalized with respect to their com- plexity and their cost. Some important aspects which must be considered in the description of multiphase processes in porous and heterogeneous media will be discussed in Chapter 2. 1.2 Problem formulation and exact definition of the subject 15 ‘The previous example shows that, for the modeling of more complex (hydro) systems, sensible and necessary assumptions must be made in or- der to maintain a balance between the necessary complexity and the system properties which are to be represented. The art of modeling is to choose the conceptual model in such a way that essential system properties remain clear. Mathematical model The mathematical model transfers the conceptual model to a mathematical formulation, which includes the balance equations for continuity, momentum and energy, as well as the system dependent equations of state, The deriva- tions are all based on continuum theory; here, a continuum corresponds to a representative elementary volume (REV), cf. Chapter 2. In addition to an adequate approximation of the processes chosen in the conceptual model, it is particularly important to integrate into the mathematical model the boundary and initial conditions, depending on the chosen primary variables (see Ch. 3) A mathematical model is often divided into a functional (deterministic) and a stochastic model. The functional model refers to the formulation of the equa- tions of motion and state, whereas the stochastic model also accounts for the statistical behavior of the state variables (model parameters), see Dagan (1989) [48]. In the following, we will exclusively consider the deterministic model Numerical model In general, mathematical models can only be solved analytically if we have particular initial and boundary conditions, which strongly restricts their ap- plication. For a more flexible consideration, the balance equations must be solved with numerical methods. The numerical model describes the transfer of the mathematical model to numerical algorithms. An appropriate numerical model must guarantee the solution of the constituting equations for differ- ent geometries, initial and boundary conditions with respect to the known (primary) variables that represent the state of the system. The result is a simulation program which can be used for the computation of a specific pro- cess (see Ch. 4 and 6)1. Introduction The modeling process from a conceptual model to a predictive simulation tool can be divided into two steps after Kobus (1994) [126] (Fig. 1.9). 1.2 Problem formulation and exact defi A Development level oundary ‘oncone B Fitting to the natural system application field scale sept DB sept CO sept SIMULATION. § parameter eatin and stn atantion ——> ition of the subject NATURE, ‘pt parsers MEASUREMENT. PARAMETERS Fig. 1.9: From a conceptual model to a predictive simulation tool18, 1. Introduction A: Development level ‘The development step can be further subdivided into two steps (Fig. 1.9): Step I: construction of a numerical model and model verification In order to develop a numerical model from which predictions can be made, we must first formulate the problem, then select an appropriate conceptual model, i.e. the simplifications of the natural behavior. The next step is the development of a mathematical model, on which the numerical modeling is based. The numerical model must be verified through analytical or quasi- analytical solutions. This step can be more or less general. However, up to now we have only shown that the numerical model leads to a correct solution of the original mathematical relations, which are generally derived from one fictitious continuum, the representative elementary volume (REV). There are analytical or quasi~analytical solutions only to a small number of specific problems (see, ¢.g., Hafner et al. (1992) [84]). Step Il: model evaluation and process identification In order to verify that the numerical model represents the coupled processes correctly for a given problem where the domain to be modeled can consist of several fictitious continua, an experimental validation step is necessary (sec Fig. 1.9). Through examination of experimental data, the extent to which the model concepts are correct can be verified and decisive parameters and processes can be determined. In general, this is very difficult because, in the case of a given problem (natural system), processes are usually not isolated, but interactive. For strongly coupled nonlinear multiphase flow and transport processes, model evaluation and unique process identification by experiments is nearly impossible since the necessary data cannot be measured precisely cnough and to a sufficient extent. One way to handle this problem is to use results from controled laboratory experiments at different scales (see, e.g., VEGAS [128}). Until we have examined the numerical model by the steps described above, i.e. until we have shown that it can really be the basis for a prediction, we cannot take the next step from the process to the natural system 1.2 Problem formulation and exact definition of the subject 19 B: Fitting the model to the natural system Step III: parameter identification and system validaton This step includes the fitting of the model to the natural system and the as- sociated parameter (estimation) through measured data. Only a model which is sufficiently calibrated and validated can be used as a prediction tool. The necessary fitting of the model to the natural system and the associated param- eter identification is, like step II, an iterative process, which usually requires intensive investigations or an extended network of measurement points. Conclusion: ‘The above discussion shows that the confidence of a model as a predictive tool must be verified for each specific case. We must know exactly which part of the model (see Fig. 1.9) is examined by which method or laboratory experiment. An optimally estimated or measured parameter does not guarantee that the model also describes the natural system in an optimal way. Controled experiments for the quantification of single and several coupled processes and for understanding the constitutive relations are an essential pre- condition for the development of model concepts for coupled flow, transport and reaction processes in the hydrosystem subsurface (see Kobus et al. (1996) [127] and Pankow et al. (1996) [176]). Such experiments represent the basis of the model interpretation and evaluation. Here, the hydrogeological infor- mation systems bridge a gap from the experimental research to the numerical model, as illustrated in Figure 1.10 (see Helmig (1999) [94]). 1.2.3 Objective and structure of this book Numerical models for the simulation of multiphase flow and transport pro- cesses in the hydrosystem subsurface can only be the basis for an accurate prediction if the model formulation is complete. This book leads from the conceptual model via the description of the representative model (balance) equations and their numerical realization to the application of the models to real life problems described in Chapter 1.2.1 Thus, the objective of this book is to give a survey of the basic physical phenomena occuring in the subsurface and the mathematical and numerical modeling of this processes. Additionally, we describe the latest developments in the field of computing coupled processes in porous and heterogeneous me-20 1, Introduction database system communication level field -data- laboratory (tt data analysis methods parameters of the aquifer visualization of field and tJ laboratory data preprocessing parameters of the model 1 grid generator) methods base system geostatistical methods (deterministic/stochastic) (fracture generator, spatial multiphase model distribution of permeability, ..) transport model visualization of the simulation results flow model geochemical mode! hydrogeologic information system Fig. 1.10: Hydrogeologic information system after Helmig (1993) [94] dia (see I: Development level I). We will briefly describe the different methods, investigate their common and contrasting characteristics and discuss their ad- vantages and disadvantages using selected test problems. The book is divided into six chapters: In this chapter, we have made some general remarks on the term model. ~ In Chapter 2, we will present phenomena and concepts for coupled flow and transport processes (multiphase processes) in porous and heterogeneous media. We will discuss a general approach for the description of the relevant isothermal and non-isothermal processes. In Chapter 3, we will derive the representative balance. equations which formulate the conservation of mass, momentum and energy. A mathemat- ical model concept will be formulated which consistently describes single and multiphase processes within the same solution domain. 1.2 Problem formulation and exact definition of the subject a Chapter 4 describes the numerical methods for the solution of coupled balance equations. Special attention will be payed to important subprob- lems, such as the physically correct approximation of shock fronts and the influence of the constitutive relations on the solution behavior ‘The methods described in detail in Chapter 4 will be compared in Chapter 5 and applied to a number of selected test problems. A comparison of the results allows for conclusions concerning the advantages and disadvantages of each method and particularly illustrates their different solution behavior in heterogeneous media. Chapter 6 refers to the application and examination of the modeling steps shown in the previous chapters. We have intentionally chosen examples based on controled laboratory experiments in order to examine reliability and robustness of the numerical models with respect to the theories ap- plied and to show the influence of the fluid and solid matrix dependent parameters on the solution behavior We close our introduction into multiphase flow and transport processes in the subsurface with a discussion of several important aspects which characterize the work to be done for the development of a simulation program which may represent. the basis for an accurate prediction.2. Fundamental principles of conceptual modeling 2.1 Preliminary remarks 2.1.1 General remarks ‘The basic definitions and concepts of fluid mechanics in porous media have been described in several ways (cf. Bear (1972) [19], Dake (1978) [49], Bear and Bachmat (1989) (22]). The distinction of different, scale dependent con- siderations is particularly important for the discussion of coupled flow and transport processes. In the following, we will summarize and discuss each of the individual considerations. — Molecular consideration ‘The movement of single molecules and their interaction are described by ac- counting for the external influences. A consideration of individual molecules for the solution of fluid mechanical problems is not feasible because of the large number of molecules (1g of water contains 3- 10? water molecules). However, if we know the molecular properties and interactions, we can understand the basic macroscopic properties of fluids with different. struc- tures. Fluid properties such as viscosity, density, binary diffusion coeffi- cients, miscibility with other fluids and interfacial tensions, real gas coef- ficients etc, are based on molecular variables such as molecular mass, size and form of the molecule, dipolar moments, existence and steric order of specific groups. There is an abundance of semi-empirical approaches for the description of quantitative structure-activity relations. For example, a molecular consideration is necessary for the investigation of diffusion processes in the gas phase. We must answer the question whether there are more collisions between the individual molecules or between the24 2. Fundamental principles of conceptual modeling molecules and the walls. In the first case, we talk about molecular diffusion, while in the second case, Knudsen diffusion occurs (see Sec. 3.5) Consideration of the continuum In order to describe matter, we may consider a hypothetical substance with a continuous distribution within space which can be described by a set of state variables that are continuous and differentiable functions of space and time (23] The consideration of the continuum corresponds to an averaging of a large number of molecules (see kinetic gas theory). For this averaging process, the properties that are important for the molecular consideration can be replaced by combined properties of a larger number of molecules. Some properties of water (boiling point, melting point, dissolution properties) are based on the strong anisotropy and polarity of the water molecule, whereas in fluid me- chanics water can be considered as an isotropic medium. The consideration of the continuum at the macro scale is a fundamental concept of fluid me- chanics. At the micro scale, this approach also represents a continuum theory (Navier-Stokes equation). In the following, we will consider a continuum — Consideration of the micro scale On a micro scale, we consider a (mathematical) point within the considered phase or at the interface between phases. The microscopic consideration implies that discontinuities (e.g., micro cracks), which are small compared to the pore or grain diameter or the frac- ture aperture, can still be clearly recognized. According to the basic concept of continuum mechanics, the latter already represents an averaging over a molecular consideration. For a microscopic consideration, the phases in the investigated medium are therefore separated from each other. Consideration of the macro scale We talk about a macroscopic consideration if the properties at the micro scale are averaged within a representative clementary volume (REY) (19] Therefore, as an additional application of the basic concept of continuum mechanics, this consideration requires a macroscopic continuum where dis- continuities which can be recognized on a micro scale can no longer be identified 2.1 Preliminary remarks ‘The transition from the microscopic to the macroscopic consideration creates new basic equations (e.g., Darcy's law) with new parameters (e.g., satura- tion). This process differs from the averaging of point-permeability values for the definition of an area-permeability without new equations or param- eters. It is therefore necessary that characteristic properties of the flow and transport processes described on a micro scale can be attributed to the re- spective flow and transport processes at the macro scale. In analogy to turbulent flows in open channels, the complex geometry of porous media generally makes it impossible to determine microscale variables either analytically or to measure them. However, values of practical interest can be measured which represent an average over a certain material subvol- ume V of the system and take into account the multiphase character on a macro scale. The average values result from the integration of the microscopic balance equation [55] over an appropriate control volume, the representative elementary volume (REV) Vo. The macroscopic parameters to be averaged must be independent of Vo (Fig. 2.1) and include continuous correlations We will explain the necessary properties of the REV with the example of the behavior of the average phase density of phase a at a fixed point in space and time (see Fig. 2.2). If the volume, represented by a microscopic characteris- tic length d, is very small, the density of phase a is either finite or zero. An extension of the investigation volume causes fluctuations, depending on the question whether large parts of phase @ are included in the volume or not. As an ideal case, these fluctuations vanish when the investigation volume is large enough. Then, within an interval, the average density and, in general, each averaged parameter are independent from the averaging domain. This corresponds to the REV with its characteristic length I (see Fig. 2.1). A fur- ther extension of the averaging volume leads to new fluctuations caused by macroscopic heterogeneities of the medium, which are characterized by the length [. The averaging value is representative if the condition d possible inhomogeneous medium 7 = homogeneous medium average mass density of the two-phase system volume Fig. 2.1: Definition of the REV ated for the REV are also applicd to media which are strongly variable in space; in this case, different REV parameters are attributed to single con- trol volumes. The derivation of constitutive relationships for larger averaging volumes (mega scale), based on the spatial distribution of macroscopic pa- rameters (upscaling), is an area of intensive research. Figure 2.2 illustrates a REV with the volume dV for a four-phase system. According to the precon- ditions mentioned above, its form and structure can be neglected. The vector x describes the location of the midpoint with respect to a fixed reference system. At the same Lime, it characterizes the physical reference point of the parameters to be averaged at the macro scale, The vector £ describes the microscopic location of a particle within the REV with respect to the REV’s midpoint, so that for the general local vector r we get r=x+é. (2.2) After Gray and Lee (1977) [82], we can define a phase distribution function fa for each phase: 2.1 Preliminary remarks a7 gas phase cep Fig. 2.2: Representative elementary volume aV for a four-phase system a) porous media at the micro scale b) average volume of a four—phase system 1 hase a a for all times t. fa = fo(r,t) = ries "e2) { 0 else Within the REV, the subvolume S,, (saturation of phase a and @ one of the fluid phases) is the ratio of the volume ¢q of pores filled with phase a to the volume ¢ of the pore space: Sa(0,t) = $a(@t) __volume of fluid a within the REV ew’) ~~ g~ wolume of the pore space within the REV (2.3) with volume of fluid a within the REV volume of the REV (2.4) tales?) = ay f Sale-+u.0) d6(9) = ap and ne Do Sa=1 for 0 =Ts =T) ~ mechanical equilibrium: ‘The pressure on either side of a phase boundary (e.g., a lake sur- face) is equal. In a porous medium, however, we must take into account the pressure jump at the fluid phase boundaries (see Sec. 2.4), i.e. the capillary pressure.2. Fundamental principles of conceptual modeling, chemical equilibrium: Phases are in equilibrium with respect to the exchange of components if the chemical potential of those components which can be transferred across the phase boundaries from one phase to another is equal within the phases. The chemical potential of a component can be described as the change of internal energy per change of moles of the component, cf. Atkins (1990) [6]. We will define phases and components in the way described in Figure 2.4. components phase (superscript) (subscript) air (a) gas (g) water (w) aqueous (w) isothermal organic chemical (c) NAPL (n) + heat (h) non-isothermal Fig. 2.4: Components and phases 2.2 System properties ‘The description of fluid properties during isothermal or non-isothermal pro- cesses is the basis of physical and chemical thermodynamics. There is a wide range of publications on this subject (e.g., Baehr (1992) [11}). In the fol- lowing, we will discuss the most important properties of water as a proto- type of a liquid phase (mixed phase) and air as a prototype of a gas phase (mixed phase). The functional relations for water, as well as for mineral oils and chlorinated hydrocarbons, have been documented in IFC (1967) [44], Haefner (1985) [67], and Reid et al. (1956) (195). 2.2 System properties 35 2.2.1 Mass and mole fractions In a two-component system air—water (K = w,a), the mass fractions X* = m/m and the mole fractions 2* = n¥/n = p€/p, of a component are coupled by the following relation [232]: 2tM* ~ Me + (Me Mee with the mole masses M* = 28.96 kg/kmol and M” = 18.016 kg/kmol for the components air and water (Fig. 2.5). x? (2.11) mass fraction of air (-] 04 0.6 08 mole fraction of air [-] Fig. 2.5: Relationship between mass and mole fractions of air in the two-phase system air-water Fig. 2.6 illustrates the mass fraction of air dissolved in water, dependent on gas pressure and temperature, computed by using Henry's law: Me XS = ae 2.12 » * Me = M*(1 = (KAps)-1) (2.12) with the Henry coefficient K” for an air-water system. The Henry coefficient defines the slope of Henry’s boundary tangents at the partial pressure curves36 2. Fundamental principles of conceptual modeling for a binary system for states of infinite dilution, and is almost pressure independent. Its temperature dependence is approximated by the following funetion [72] (T' in °C): 2 = (0.8942 + 147 eW9049947) . 1972? [1/Pal. (2.18) pressure [bar] 60 §=680— 100 :120— 140 150 temperature [C] Fig. 2.6: Mass fraction of air dissolved in liquid water in [mg/kg] as a function of pressure and temperature [44] Between 0 and approximately 150°C, the Henry coefficient. decreases ex- ponentially. At temperatures above 150°C, it remains constant at approxi- mately 0.9: 10-19 1/Pa (Fig. 2.7). Therefore, the distance between the con- tour lines remains constant on an isotherm, increases from 0 to approximately 150°C and changes no longer at higher temperatures (see Fig. 2.6). Hence, less air is dissolved in water if the temperature increases, According to its definition, the mass fraction of air becomes zero as the system approaches the water vapor pressure curve (dotted line). 2.2 System properties 37 150 TIC] Fig. 2.7: Logarithm of the’ Henry coefficient as a function of temperature ‘The mass fraction of air in the gas phase at a two-phase point (both the water and the gas phase are present) can be computed by [232] (Py = pg)M* XG = 05/09 = RTWB.) e, Tin °C (2.14) with the partial density of air in the gas phase, g8, the partial pressure of water vapor in the gas phase, p¥’, the molar mass of air, M*, and the universal gas constant, R. We assume a thermodynamic equilibrium, i.e. the partial pressure of the water vapor corresponds to the saturation vapor pressure (py = Py.sar(T)) and thus depends on the temperature only. The mass fraction of water vapor in the gas phase X¥ = 1—X¢ ata two-phase point is at a maximum because the gas phase is saturated with water vapor. Figure 2.8 shows the logarithm of the vapor mass fraction in the gas phase, in the case of equilibrium. If the conditions within the system approach the vapor pressure curve (dotted line), the logarithm becomes zero, i.e. the mass fraction is 1 because, at that point, the gas phase consists only2, Fundamental principles of conceptual modeling 10.0 8.0: pressure [bar] 80 100 temperature [C} Fig. 2.8: Logarithm of the mass fraction of water vapor in the gas phase as a function of pressure and temperature [44] of vapor. If there is only a gas phase consisting of vapor and air without a liquid phase, X! usually is smaller than in the case of vapor saturation. Then, the partial pressure of vapor is smaller than the saturation vapor pressure, pY

8 3 & 2 E g 5 2 temperature [C] Fig. 2.11: Dynamic viscosity of liquid water as a function of temperature 2.2 System properties 43 Unlike the viscosity of the water phase, that of the gas phase increases as the ternperature increases. However, if we take into account that, together with the temperature, the proportion of vapor in the gas phase also increases, it becomes clear that, for thermodynamic states in the vicinity of the sat- uration vapor pressure curve, the viscosity is reduced again. Pruess (1987) [186] computes the viscosity of the air-water vapor mixture (Fig. 2.12) with a formula after Hirschfelder ct al. (1954) [107], applying the water vapor viscosity according to IFC (1967) [44] pressure [bar] 150 temperature [C] Fig. 2.12: Dynamic viscosity of a two-phase air-water vapor system as a function of pressure and temperature For gas mixtures, after Haefner et al. (1985) [67], un results in Hn DONG HG2. Fundamental principles of conceptual modeling In addition to its temperature dependence, it is important to note that the viscosity of gas in a porous medium is approximately 75 times lower than that of liquids, i.e. its mobility is 75 times higher. 2.2.4 Specific enthalpy, specific internal energy The specific enthalpy h consists of the specific internal energy u (= energy due to translation, rotation and vibration of the molecules) and the volume changing work p/ (232): hauth. (2.21) Q@ Like the specific enthalpy of saturated steam and dry air, the specific enthalpy of water is nearly pressure independent, ‘The volume changing work for water is very small and h = u (Wig. 2.13). If water vaporizes at a pressure of 1 bar, the latent heat of vaporization, which results from the difference of the specific steam enthalpy (2677 kJ/kg) and the specific water enthalpy (419 kJ/kg), is 2258 ki /kg. Only 7.5 % (169 kJ/kg) are due to the volume changing work, whereas 92.5 % (2089 kJ/kg) are due to the change of the internal energy, ‘The specific internal energy of water and steam is computed according to IFC [44]. Between the two curves for water and for steam lies the domain of wet steam. Here, condensate and steam coexist, The steam quality X represents the ratio of the mass of steam to the total water mass (condensate and steam). In the case of steam without condensate, X = 1. ‘Thus, the specific enthalpy of a steam-condensate mixture in the wet stearn domain results from: X(hsteam — Ruater) + Ruvater« In a two-phase system of water and air, the specific enthalpy of the gas phase consists of [232] he = Xen +xpy = xg (og +) a xg (up 4 2) oo on 2s a0 wy PL yaya, yu 4B Xgug + + XP + = Xpus + Xpuy +Fe, (2,22) &% oo W ‘The gas enthalpy (Fig. 2.14) and the mass fraction of vapor in the gas phase (Fig. 2.8) show a similar behavior. For high pressures and low temperatures, 2.2 System properties 45 the enthalpy of dry air is pressure independent, whereas the gas enthalpy increases strongly when approximating the vapor pressure curve, and ap- proaches the steam enthalpy.& internal energy / enthalpy [kI/kg] pressure [bar] 2. Fundamental principles of conceptual modeling spec. internal energy spec. enthalpy 0 100 200 300 400 500 600 temperature [C] : Specific enthalpy and specific internal energy of water [44] 100 120 140 150 60 80 temperature [C] Fig. 2.14: Specific enthalpy of the gas phase [kJ/kg] (248] 2.2 System properties 47 2.2.5 Surface tension Dipole-dipole interactions between the molecules of a liquid (Van der Waals forces) are the reason for the liquid’s cohesion. At the surface of the liquid, molecular interactions can only occur in a half-space. Therefore, the extension of the surface necessitates a supply of energy (surface tension) At the interface between phases, molecular interactions across the phase boundaries can also take place. For polar water molecules, for example, forces of attraction towards polar solid surfaces exist, which leads to adhesion be- tween phases. At arbitrary interfaces of the phases, the cohesion forces, which lead to a reduction of the interface, and the adhesion forces at the phase boundaries, which cause an extension of the interface, work simultaneously, The resulting, area-related energy W, necessary for the extension of the in- terface Ayg between phases 1 and 2, is defined as interfacial tension o12: ow dA Thus, the surface tension is a special case of interfacial tension between two a= (2.23) phases, Surface tensions are always positive; interfacial tensions, however, can also be negative in the case of prevailing adhesion, 2.2.6 Specific heat capacity ‘The specific heat capacity cq or the specific volume heat Cy = QaCe are defined as the amount of heat necessary to increase the temperature of 1 kg or 1 m® by one Kelvin. If a body has a large specific heat capacity, it stores heat very well. In thermodynamics, we distinguish between the specific heat capacity at constant pressure, oh en(T) =F, (2.24) and the specific heat capacity at constant volume, ey(v,T) = x. (2.25) For an ideal gas, both are coupled through ep(2) —e(T) =R (2.26)48 2. Fundamental principles of conceptual modeling Table 2.1: Specific heat capacity for air, steam and water [115] unit dry air steam water I/(kg K) | (RS = 287.22) | (RY = 461.522) op 1020 #2000 4190 oy 733 1540 4190 Table 2.2: Specific heat capacity cin J/(kg K) for dry rock after Bear [19] basalt 840 chalk 900 clay 920 granite 800 quartz 790 with the individual gas constant R, and are temperature dependent only. The specific internal energy of dry air is determined by the simplified relation (Tin °C, ¢9 according to Table 2.1) 2 = 8 Te 733.0-T, (2.27) 9 = oy where the volume and temperature dependence of c# is neglected (ideal gas) The specific volume heat of the matrix Cy = gsc, is documented in Séll [217] for different kinds of soil. It ranges from 1.2 MJ/(m® K) for sandy clay up to 2.5 MJ/(m? K) for granite. 2.3 Phase state, phase transition, phase change 2.3.1 Phase state The actual phase state at a specific point in the investigated domain can only be determined at the macro scale. At the micro scale, the phases are separate, whereas at the macro scale, we can distinguish several phase states For a two-phase system, two phase states are characteristic. One of them can be subdivided: — there is only one phase - phase 1 or — phase 2 2.3 Phase state, phase transition, phase change 49. ~ there are 2 phases. The phase state can be determined by the saturation. Thus, a domain or subdomain (e.g., discretization unit in the numerical model) is in a single phase state (Sq = 0 or Sy = 1) or a multiphase state (0 < Sy < 1) 2.3.2 Phase transition, phase change For non-isothermal multiphase processes, for example, where a phase can ap- pear or disappear by vaporization or condensation, the terms phase transition and phase change are important for the description of the change of the ther- modynamic state. The term phase is considered according to the Lagrangian approach, as well as to the Eulerian approach. A phase transition takes place if a component is transferred from one phase into another by the change of the thermodynamic state (e.g., by var porization, condensation, dissolution). ‘This corresponds to the Lagrangian approach, A phase change takes place if the phase state changes from a single~ phase to a multiphase system (or vice versa) within a volume element. ‘This corresponds to the Hulerian approach. The phase change (or phase state change) can be caused by a displacement process or by a change in pressure and/or temperature. The question is which thermodynamic conditions are essential for the existence of the individual phases. The above considerations are all based on a thermodynamic equilibrium. ‘The investigation of a two-phase system with water as the single component shows that, for temperatures above the boiling point of water, the liquid phase disappears and thus only the gas phase remains. The possible phase states are determined by the saturation vapor pressure. Figure 2.15 shows the saturation vapor pressure as a function of temperature up to 150°C, after the International Formulation Committee (EEC (1967) (44)). We can now formulate the necessary conditions for thé existence of the individual phase states, for example for a two-phase system air-water [72] Pit > Po +Psat wetting phase (water) only (2.28) Poot = P5+Psat two-phase system» 3 vapor pressure [bar] 2 So 50 75 temperature [C] Fig. 2.15: Vapor pressure of water as a function of temperature Pot < Pg +Psat non-wetting phase (gas) only. Here, prot represents the total gas pressure, p$ the partial pressure of air, and psat the saturation vapor pressure. Partial pressures below the saturation vapor pressure curve in a temperature-pressure diagram indicate a thermo- dynamic non-equilibrium. Figure 2.16 shows the saturation vapor pressure as a function of the temperature for other substances [120]. The vapor pressure at equilibrium is slightly below the saturation vapor pressure due to capillary forces; this effect is also called vapor pressure lowering. 2.4 Capillarity 2.4.1 Microscopic capillarity At the interfaces between phases, certain forces have a distinct influence on the multiphase processes. These forces are due to interfacial tension (surface 2.4 Capillarity n-pentane trichloroethylene \ \ saturated vapor pressure [bar] 1-methylnapthalene 40 temperature [°C] Fig. 2.16: Vapor pressure as a function of temperature ion), which is caused by molecular cohesion effects within the phases and adhesion effects between the phases. In order to show the influence of a solid surface, let us consider two immiscible fluid phases (e.g., gas and water). The interaction of the molecular forces of the three different phases (gas, water, solid matrix) resulis in a boundary angle a between the solid phase (grain) and the interface between phases 1 and 2 (see Fig. 2.17). The influence of these forces decreases with increasing distance from the grain surface. At equilibrium, the sum of the three forces is zero (Young's equation): O82 = 091 +01 -cosa (2.29) ‘Therefore, at equilibrium, the boundary or wetting angle is: (2.30)522. Fundamental principles of conceptual modeling solid matrix Fig. 2.17: Interfacial tension and wetting angle The fluid with an acute boundary angle is referred to as the wetting fluid with respect to the solid phase; here, this is fluid 1 (water). The fluid with an obtuse boundary angle is the non-welting fluid; here, this is fluid 2 (gas). In a capillary tube with a circular cross-section, this results in a vaulted interface (see Fig. 2.18). The interface takes on a form which leads to a minimum of the total system’s potential energy. Fig. 2.18: Interface element and capillary tube The equilibrium leads to a pressure discontinuity at the interface between both fluids. This difference between the phase pressure of fluid 1 and fluid 2 2.4 Capillarity 53 is called capillary pressure: Pez = P2—P1 - (2.31) ‘The Laplace equation formulates the capillary pressure in the following way: Pe = 012 (2 + +) = Stincone ; (2.32) @ represents the interfacial tension, and re and ry describe both main curva: ture radii of the meniscus considered. For the determination of the interfacial tension of the different fluid combinations, see Schiegg (1979) [206]. Through vz and ry, the capillary pressure depends on the pore space or the fracture wall geometry. Through the interfacial (surface) tension (boundary angle a), it is also dependent on the chemical structure of the fluids and the solid. Equation (2.32) shows that ~ a decrease of the meniscus radii corresponds to an increase of the capillary pressure ifa water-saturated soil is drained, the wedting phase retreats to smaller and smaller pores or fractures, ~ an increase of the meniscus radii corresponds to a decrease of the capillary pressure if imbibition occurs, the wetting phase penetrates into larger pores. An excellent survey of microscale capillarity for two- and three-phase systems can be found in Schiegg (1979) [206]. 2.4.2 Macroscopic capillarity In a multiphase system, a fundamental correlation between the wetting and the non—wetting phase saturation and the capillary pressure exists. If we re- place the meniscus radii in equation (2.32) by the pore radius or the fracture aperture, it becomes clear that an increase of the saturation of the non— wetting phase must also lead to an increase of the capillary pressure. If the saturation of the wetting phase decreases, the wetting fluid retreats to smaller Pores or fracture apertures. Thus, the macroscopic consideration of the cap- illatity results in the following capillary pressure-saturation relation: Pe = Be(Sw) (2.33)2. Fundamental principles of conceptual modeling 54 ‘Through the interfacial tension « and the boundary angle a, the capillary pressure-saturation function p.(Sj») depends on the chemical composition of the fluid and solid phases within the porous matrix or the fracture. Through the radius r, it is a function of the pore space geometry and therefore of the saturation. An analytical determination of the capillary pressure-saturation relation for porous and fractured porous media is impossible because of the irregular pore geometry (fracture geometry) Schiegg (1980) (207) describes in detail the considerable prerequisites for an experimental determination of the capillary pressure-saturation relation ‘Therefore, a large number of scientists have already tried to derive a func- tional correlation between capillary pressure and saturation. Among those of many other scientists, the most famous models are models of air-water systems by Leverett (1941) [148], Brooks and Corey (1964) [32] and Van Genuchten (1980) [77]. ‘These models contain parameters which try to account for the different pore space geometries, for example the pore size distribution and the in- terconnectivity of the pore space, Usually, they are used in order to fit the models to the experimental data, As an example from the wide range of parameterizations of pe~Sw~ i relations, we will describe here the most usual correlations for a two-phase gas-water system by Brooks and Corey (1964) [32] (BC) a Se(Pe) = mate = ) for pe > pa (2.34) and by Van Genuchten (1980) [77] (VG) Se(p.) = 2S ft (ap) forpe>0. (285) ‘The form parameters Se effective saturation Hl Sor + residual water sgturation (see Ch. 2.6) [1] nym VG-parameter 4 | a VG-parameter [1/Pa] | A: BC-parameter Hl pa BC-parameter, entry pressure [Pa] are based on parameters characterizing the pore space geometry. ‘They are determined by fitting to experimental data. 2.4 Capillarity 55 —— Brooks-Corey MI Ip. ~ Van Genuchten yy capillary pressure [*10° Pa] on 02 0. 06 08 10 effective water saturation [-] + Definition of the Brooks-Corey parameters and pa The A-parameter (BC) usually lies between 0.2 and 3.0. A very small A-parameter describes a single grai size material, while a very large \~ Parameter indicates a highly non~uniform material. The entry pressure py is considered as the capillary pressure required to displace the wetting phase from the largest occuring pore (cf. Fig. 2.19 and 2.20). ‘The influence of the entry pressure on multiphase processes in heterogeneous media will be dis- cussed in detail in Chapter 5 After Lenkard et al. (1989) [146] [145], we can derive the following cor- relations between the Brooks-Corey and Van Genuchten form parameters: m = — gifm we mt sim) (2.36) Se = 0.72—0.35e7"* (2.37) Se Film tm a nem em. (2.38) Van Genuchten (1980) [77] defines n and o directly. Usually, the parameter m is defined by m = 1 — 4) depending on n, in order to make a complete integration of Mualem’s equation [166] possible.Van Genuen naar ment & aaa z Broo Coy + oy Daz ; : 1 a+ 8 5 2 24 g ee ——1—1 00 01 02 03 04 05 08 OF o8 09 10 water saturation Fig. 2.20: p.-Sw-relation after Brooks-Corey and Van Genuchten, on equal phys- ical conditions Depending on the mathematical model, the capillary pressure is often formulated as a function of the effective saturation. For the Brooks—Corey model, this results in Pe(Sw) =paSe*; for pe > pay (2.39) and for the Van Genuchten model we get a2 (scm 1)" 5 poo. (2.40) Pe(Sn) = = (Sz = 1)" 5p. The p,—S-telations in NAPL-water or gas-NAPL systems differ from the pe~S-relations in gas-water systems due to the interdependence of the interfacial tension and the contact angle between the phase and the solid matrix Despite a growing interest in NAPLs during the eighties and nineties, few experiments have been carried out on p.—S—behavior for different NAPL— water sand systems (ef. Lin et al. (1982) [150], Lenhard and Parker (1987) [143], Kueper and Frind (1991) (134] (135]). 2.4 Capillarity 57 An experimental determination of the p,-S-relations for different. pairs of fluids is very complicated and time consuming. Therefore, Leverett (1941) [148] proposed a dimensionless form of the p,—S-relation through the in- troduction of a sealing factor ¢/VE®, where describes the interfacial ten- sion between the fluids, & the permeability and & the porosity of the porous medium. With this approach, the p.~S-relation of an arbitrary NAPL-water system can be estimated by the multiplication of the peyn-parameters by the factor @nu/eyw; based on the pe~S-relation for air-water systems. A prereq- uisite is that the contact angle is not of main importance in the pp-S-relation. Richardson (1961) [198] proposed a different form of Leverett’s (1941 1) [148] sealing factor: of(0)/\/E/®, where f(@) represents a function of the contact angle. Demond and Roberts (1991) [52] have been able to show by experi- mental p, data that, for drainage or wetting processes with contact angles ranging from 35° — 50° resp. 15° — 25°, the influence of the function £(6) on the contact angle cannot be neglected. In addition, investigations have shown that the contact angle increases if the interfacial tension decreases, ‘Thus, we can estimate a domain where Leverett’s (1941) [148] approach holds. In the case of the NAPL-water systems investigated by Demond and Roberts (1991) {52}, it holds for drainage processes if the interfacial tensions are higher than 30mN/m, and for wetting processes if the interf: 1 tensions are higher than 50mN/m. If we apply Levereit’s (1941) [148] scaling approach, we should therefore take into account that it holds only within a restricted domain Because of the difficulties associated with experiments in such complex systems, few investigations of the capillary pressure-saturation behavior in a three-phase system (¢.g., water-NAPL~gas) have been carried out. Publi- cations by Parker et al. (1987) [177], Lenkard und Parker (1988) (144) and Lenkard et al. (1988) [141] have shown initial results from three-phase exper- iments. These results confirm the popular approach to describe the capillary pressure~saturation behavior of a three-phase system by a combination of the capillary pressure-saturation functions of two two-phase systems. The wettability of soil nearly always decreases from water (wetting fluid wrt. NAPL and gas) to NAPL (non-wetting w.r.t. water, wetting w.r.t. Sas) to gas (non-wetting war.t. NAPL and water). This approach mentioned above requires that, within the pores, interfaces exist only between water58 2, Fundamental principles of conceptual modeling gas (g) water (w) Fig. 2.21: Three-phase system water-NAPL-gas in an idealized pore throat and NAPL and between NAPL and gas (Fig. 2.21). If we assume this fluid distribution within the pore space, the capillary pressure-saturation relations can be formulated by Pa ~ Pw = Penw(Sw) (2.41) Pg Pn = Pegn(Sg) = Pegn(Sn + Sw). (2.42) Thus, the equations describe the capillary pressure at the interfaces gas/NAPL and NAPL/water. An example for a three-phase approach is the model by Parker et al. (1987) (178) eee te = [1+ (@- Byn + Pean)"] > (2.43) Sen Sun = [1+(@- Baw “Penw)") (2.44) with Byn = Zee (2.45) Tn 2.4 Capillarity 59 Sow Baw = ad : (2.46) It is based on the two-phase approach by Van Genuchten (eq. (2.35)). The form parameters a and n have been defined according to the two-phase system gas—water A limitation of the approach by Parker et al. (1987) [177] is that the boundary angle and therefore the influence of the spreading on the capillary Pressure-saturation relation in a three-phase system is neglected. Spreading means that a fluid spreads along the interface between two different media which are immiscible with the fluid, until it forms one layer which is only a few molecules thick (see Schiegg (1980) [207]). This occurs as a means of minimizing the interfacial energy of the system. In this case, we can derive the spreading pressure (tension) 7 from the respective interfacial tensions. It is defined in the following way 7 ng + onw) » (2.47) Sow Figure 2.22 illustrates the fluid-fluid-grain interaction at the micro scale (after McBride et al. (1992) [157]). If 7 is negative, the NAPL tends to form discontinuous lenses at the gas/water interface (see Wilson et al. (1990) (244]). If 7 is positive, the NAPL forms a continuous film at the water surface, McBride et al. (1992) [157] found that, if we assume a surface tension of water of oy = 72mN/m, only 15 % of the NAPL products listed by Mercer and Cohen (1990) [161] have a negative spreading coefficient. Spreading fluids tend to form coherent phases more often than non-spreading fluids and thus inhibit a transfer of components between water and gas phases more strongly. Halogenated hydrocarbons (such as tri~ or tetrachloroethylene) have a negative spreading coefficient, so that the spreading behavior has a distinct influence on the flow and transport behavior in three-phase systems. Despite its disadvantages discussed above, the model of Parker et al. (1987) [177] is used because there are presently no other general approaches. ‘The analytical or numerical investigation of multiphase flow processes indi- cates the central importance of simple functional correlations between satura- tion and capillary pressure. Here, we must use the derivative of the capillary Pressure function if the capillary pressure is an unknown in the continuity equations,60 2, Fundamental principles of conceptual modeling a) spreading: y>0 b) non-spreading: <0 € NAPL film. ty + gas NAPL Taw | é gas Fig. 2.22: Surface tension o and angle a a) three fluids in contact; if yw > Ygn + Ynw, the NAPL will spon- tanously spread between gas and water b) if the oil forms a thin film between gas and water, the system can be in equilibrium with a macrosopic blob of NAPL because of the lowered effective surface tension of the polluted gas/water interface 2.4.3 Capillarity in fractures Pruess (1990) [189] investigated the two-phase behavior in a fracture with a geostatistical model of planar parallel plates where the fracture aperture distribution is log-normal and the spatial correlation structure is anisotropic. In the following, the discussion of the capillary pressure-saturation function for fractures will be based on this model. Equation (2.48) formulates the capillary pressure for the model of plane parallel plates in the following way: n= ose. . (2.48) If the capillary pressure distribution is constant, it is possible to compute a fracture aperture for a single idealized fracture where the phase transition forces are in equilibrium [239]. After Wang and Narasimhan (1985) [239], this fracture aperture is called cut-off fracture aperture b., and is defined in the following way (cf. Figure 2.23) 5, = 17s (2.49) Pe At the micro scale, the phases are separate. Therefore, depending on the cut-off fracture aperture 24 Capillarity 61 a) CO wetting phase (1 non-wetting phase ‘hon-weiting phase » fracture. Welting phase Fig. 2.28: a) Shape of the interface — cut-off domain, b) section through an ide- alized fracture [94] b6, + non-wetting phase, the single phases can be assigned to a specific point within the idealized fracture (Fig. 2.23). If we sum up all the microscopic domains (in order to proceed to the macro scale), we can compute the saturation for a representative part of the fracture (REV of the fracture). If we investigate lim4o (A represents the622. Fundamental principles of conceptual modeling area of a microscopic domain), this summing up turns into an integration. If the fracture aperture distribution is log-normal, after Pruess (1990) [188], this integral can be solved analytically in the following way: log £ +0? In10 a, = jan [78H a (2.50) Here, the saturation of the wetting phase depends only on the ratio of the mean fracture aperture 5 and the cut-off fracture aperture b;, as well as on a functional corre- the standard deviation . Thus, equation (2.50) formula lation between capillary pressure and saturation, depending on the fracture’s pore geometry [94]. > 2 oof alee [Come 3 foncich S error frtih (6 -1043) 3 — = — s | a | —] 00 02 04 06 O& 10 12 14 16 18 20 yyy, T T T T 0.00 00S) 010 01S 0.20025, 030 bP Fig. 2.24: Saturation dependent on & and bpe after Helmig (1993) [94] Figure 2.24 compares the capillary pressure-saturation function for a single idealized fracture with ¢ = 0.43 (after Pruess (1990) {188]) and the capillary pressure-saturation function for porous media, We can see that, 2.4 Capillarity 63 aside from their boundaries (Sy near to 0 and S,, near to 1), the curves have similar properties. Figure 2.25 shows the saturation of the wetting phase S., for different standard deviations, depending on b/b, or bps. & : N L\ obi ‘ = standard deviation \ — d= oa b= average aperture 2 [| as or as cut-off aperture 0 capillary pressure = 07] o2 = = fs ‘| | TI | 00 hl 00 aos oo ois 0200s a30 Fig. 2.25: Wetting phase saturation S,, depending on /b: and bp; at different standard deviations @ after Helmig (1993) [94] The method described above represents a first possible approach for the approximation of the pore space of a discrete single fracture (log-normal distribution, computation of the fracture apertures with a fractal model). The computation of the capillary pressure-saturation function is based entirely on this approximation of the fracture geometry. These numerical experiments are carried out for a better understanding of the general multiphase behavior in a fracture.64 2, Fundamental principles of conceptual modeling 2.5 Hysteresis ‘The form and the location of the meniscus (microscopic consideration) ex- plains the hysteresis of the capillary pressure curve. The function depends on the type of displacement process, i.e. imbibition or drainage. Hp. = = 10 Pa = 15 Pa pe= 5 Pa |—we] po=10 Pa} —ame | wetting phase Sez. Sao SS fast slow drainage fast imbibition drainage t slow imbibition | Ea non-wetting phase pe= 5 Pa \e—| pp = 10 Pa\ —e—/ p= 15 Pa See Fig. 2.26: Drainage and imbibition of the pore system after Miller (163] ‘The differences are due to three main effects: Boundary angle hysteresis ‘The boundary angle hysteresis is the difference between the advancing an- gle and the retreating angle. This hysteresis effect is determined by the 2.6 Definition of different saturations 65 roughness of the solid phase’s interface and the boundary angle (for addi- tional details, ef. Demond and Roberts (1991) [52]). ~ Ink bottle effect Figure 2.26 shows that, if the pore cross-section is variable, the decisive pore radius and thus the location of the meniscus within the pore system changes. Residual saturation Figure 2.27 illustrates that parts of the displaced phase can be held back in pore channels. Additionally, fingering may lead to the entrapment of certain amounts of the displaced fluid. Therefore, a residual saturation can occur which depends on the pore geometry, the heterogeneity and the dis- placement process. However, the residual saturation is not only influenced by the kind of displacement process, but also by the number of drainage and imbibition cycles. Based on the existing capillary pressure models, numerous authors (Mualem (1976) [166], Stauffer and Dracos (1984) [221], Kool and Parker (1987) [130], Lenhard (1993) [142]) have developed concepts which account for the capillary pressure hysteresis in a parameterized model. ‘They have modified those parameters which depend on the main drainage and imbibi- tion curve, as well as on the actual saturation in the case of a change in flow direction. An example is the work of Luckner et al. (1989) [152], who have made further developments of the Van Genuchten model. 2.6 Definition of different saturations A multiphase process implies a moving interface between two or more immis- cible fluids at the micro scale (Fig. 2.28b). Generally, the transition between the fluids at the macro scale is not abrupt, but gradual (Pig. 2.28a). It is described by the funicular saturation. The funicular saturation (I) lies between the pendular (II) and the insular (III) saturation. It is called the front, and the transition between the funicular and the residual saturation 5, is called front peak [206]. The distance between the front peaks of the fluids is the front thickness. The definition domain of66 2. Fundamental principles of conceptual modeling the differential equations (Ch. 3) for the wetting and the non-wetting fluid overlap each other by the front thickness, i.e. by the funicular saturation At the macro scale, the simulation of multiphase processes implies a mov- ing front peak, and thus an instationary boundary, like it does at the micro scale, The mathematical formulation is discussed in Chapter 3. Usually, the non-wetting phase is not in contact with the solid matrix. ‘Therefore, the immobile non-wetting phase is distributed insularly and sur- rounded completely by the wetting fluid. ‘The wetting phase (e.g., water) is always distributed coherently within the porous medium. A saturation where a Darcy flux can take place (Sur < Sw < 1) is called coherent saturation. ‘Thus, the residual saturation defines the transition between coherent and incoherent phase distribution. However, the existence of a residual saturation does not mean that saturations below the residual saluration cannot exist. Lower saturations can easily be explained by phase transition (vaporization or condensation) or compression of the gas phase. If Sw < Swe, the relative permeability of phase a is equal to zero, whereas the relative permeability of the other phase is a function of the saturation or is equal to one. ‘The effective saturation is defined in the following way: Sa See gcse (2.51) 1 = Sux = However, if we take a look at the capillary pressure curves of a two-phase system, many models use the following definition: Sw — Srw ~ 1 Siw — Son The different definitions of the effective saturation, which are either based Se Sru S Sw S1- Sra (2.52) on the relative permeability or the capillary pressure curve, show that the residual saturation is a model concept linked to a hydromechanical considera- tion. Therefore, a purely physical interpretation is impossible. ‘The definition of a capillary pressure difference leading to a mass flux does not make sense for an incoherent distribution of the fluid phase (Sy < Sw) because this state cannot be reached through a hydromechanical process (drainage). However, we can imagine lower saturations with higher capillarity, which are consid- ered as energy of the water molecules or as matric potential, For example, they can be reached by the evaporation of the remaining water 2.6 Definition of different saturations 67 A similar difficulty arises for the residual gas saturation. As a model parameter of a capillary pressure-saturation function, it represents the satu- ration where capillary pressure effects no longer exist. As a model parameter of the relative permeability function, it represents the saturation where the gas phase ceases to be mobile. However, these two points do not necessarily have to correspond. Brooks and Corey (1964) [32] have already pointed out this difficulty. They set Sy, = 0 and assume that krg(Sw = Sur) = 1. Tf we base our investigations on the theoretical derivation of the relative per- meability function from the capillary pressure curve, the result is a unique definition of the residual saturations. Instead of deriving the residual saturations theoretically, we can also measure them or estimate them together with other model parameters. In most cases, the estimated values will differ, because they either depend on the capillary pressure curve or the relative permeability function, Hence, they must be considered more like model parameters used for fitting the characteristic curves to measured data. The decision whether equation (2.51) or equation (2.52) should be applied is different from case to case. We must investigate whether saturations below the residual saturation can be reached by processes which are not hydrome- chanical, and whether such an additional reduction of one phase influences the flux conditions of the other phase The perature decreases, However, the flux conditions for the liquid phase do not dual gas saturation can be reduced by compression if the tem- improve, so that its relative permeability is equal to one in the case of resid- ual gas saturation. Here, it is clear that the effective saturation should be interpreted according to equation (2.52). If, however, the residual gas satu- ration corresponds to the volume of single gas bubbles surrounded by liquid, their gradual reduction (by compression, dissolution etc.) leads to a larger number of flow paths and thus to an additional increase of the liquid phase’s relative permeability. The effective saturation of the liquid must be defined according to equation (2.51). The most general discussion of the problem can be found in Luckner (41993) [85]. He defines the relative permeability with respect to the per- meability of an arbitrary point which does not necessarily correspond to the68 2. Fundamental principles of conceptual modeling maximum saturation. For the definition of the effective saturation, he chooses equation (2.51), and obtains relative permeabilities which can also be greater than one. ‘Through our discussion, it becomes clear that. the above definition of the residual saturation, which is mostly based on a hydromechanical con- sideration, loses its uniqueness. Therefore, the residual saturation must be interpreted more like a model parameter. After Finsterle (1999) (72), Table 2.3 represents the residual and effective saturation for water and gas in a two-phase system and illustrates their different effects on capillarity and relative permeability. Figure 2.29 shows a schematic phase distribution and the domains on which the definitions of the residual and effective saturation are based. Table 2.3 gives a summary of the concepts for the individual saturation domains. 2.6 Definition of different saturations 69 Pe pede a) non-wetting fluid (darker) in a pore channel 80 60 20 0.1 0564 2 b) capillary pressure-saturation relationship Fig. 2.27: Distribution of the non-wetting phase, dependent on the saturation (af- ter Stegemeier (1974) [222])Fundamental principles of conceptual modeling relative permeability - saturation relationship b) 1 { ' : k, 1 kw an \ ' \ { sw Fal shape of the front ips 98 a <——1p y__ w PEEL _— / «{ Sur | both phases coherent | 0 Snr funicular domain O< hm <1 non-wetting phase O 0 reduces the Pore space available for the non-wetting phases. This has been integrated into the model of Stone I. Thus, we get the following alternative for the two-phase equation (2.65): keng(Sq) = Sn + 3u)* [1 - (1 Ge + Ba)*7) (2.67) The model of Stone I described by equation (2.67) will now be called (STOIb). The model (STOIb) clearly leads to higher krn-values than the model (STOla). Croisé et al. (1995) [47] discuss examples of the krn-relations which clucidate the differences of these models. * Model of Stone II: Keen = Renew * (f= + bn) (f= + bs) = (Rey + =) (2.68) irnew irnew For the computation of the kynw~ and krng—terms, we use, for example, the approaches by MVG (eq. (2.64), (2.65) or (2.66)). ‘The term krw (or kry) corresponds to the relative permeability of water in a two-phase oil-water system (or of gas in an oil-air system). With the MVG-approach, we get (2.69) bal) = (ee) U-GAS— @r0) “ 1-S,—Sy \? = bl S) = (FES) (- Ge + 3a)" (2.71) In the same way as the model of Stone I, the model of Stone II, in conjunction with eq. (2.65) and eq. (2.70), is called (STOIla), and in conjunction with eq. (2.67) and eq. (2.71), is called (STOMD) * Model of Parker et al. (1987) (PARK): After Parker et al. (1987) [178] [177], the ken—S-relation is:80 2. Fundamental principles of conceptual modeling (2.72) with (2.73) ‘This formulation does not guarantee that krn tends to zero if S, tends to Snr. The kpn—S-relation after Parker does not explicitly account for the residual saturation Sy, instead, it implicitly leads to a residual saturation term. If * can be substituted by Remark 2.7.1. ~ The three-phase kpn-S-relations discussed here hold for three-phase primary drainage processes (simultaneous displacement of wa- ter by the NAPL phase and of the NAPL phase by air). NAPL infiltra- tion processes in the unsaturated zone represent wetting processes for the NAPL-air system. Here, we assume that this does not result in hysteresis. — In the case of water infiltration in NAPL-contaminated unsaturated zones (eg., erosion or fluctuations of the water table), hysteresis cycles for the pe-S~ and k,n-S-relations must be taken into account (Lenkard (1992). —The three-phase kyn-S-relations considered here hold for spreading NAPLs. Cary et al. (1989) [37], Simmons et al. (1992) [214], and Kalayd- jian et al. (1993) [121] show that the hydraulic behavior of non-spreading NAPLs cannot be described by theoretical approaches. This is due to the fact that the non-spreading NAPLs form no continuous phase. 2.7.4 Relative permeability—saturation relation in fractures The strong influence of the topography of fractures on the permeability, and thus on the multiphase flow behavior, has only been realized in the last few years. The first experiments on the relative permeability-saturation relation in fractures were by Romm (1966) [202]. The results, which are based on the evaluation of two-phase flow (water-kerosene) in artificial fractures con- structed of planar parallel plates, represent a linear correlation between rel- * ative permeability and saturation (krw = Sw and krn = Sp for 0 < ka <1), so that. 2.7 Relative permeability 81 Kru + ken = 1 (2.74) ‘The approach by Romm (1966) [202] is applied for a large number of models for the numerical simulation of fractured oil reservoirs [78]. More recent studies of naturally fractured rock (see Pruess (1990) [188] and Persoff (1991) [181]) show that the description of the relative perme- ability must also account for the roughness of the fracture walls, the fracture aperture and the contact areas. The geostatistical model of Pruess (1990) [189] assumes that both phases can only flow simultaneously if the fracture apertures are correlated anisotropically. In addition, the sum of the rela~ tive permeabilities for the wetting and the non-wetting phase is considerably less than one. A survey of other approaches for the description of relative permeability-saturation relations in fractures can be found in Helmig et al. (1993) (101). 2.7.5 Fracture-matrix interaction As we have shown in the previous chapters, the capillary effects, the satura- tion behavior and therefore the multiphase behavior strongly depend on the pore geometry, particularly for the approximation of multiphase processes which include interaction between fracture and matrix. ‘The capillary pressure is inversely proportional to the pore size. There- fore, fractures can be drained of the wetting fluid more easily than the rock matrix if the fracture apertures are larger than the matrix pores. On the con- dition of funicular saturation in fracture and matrix, the wetting fluid can flow from one matrix block to the next, as shown in Fig. 1.34. Hence, the (main) flow paths are not the fractures, but contact areas and the adjacent tock matrix. Furthermore, the fractures strongly affect, the flow behavior if the saturation of the wetting phase is low. Ifa fracture is filled with the wetting fluid, the latter is attracted by the unsaturated matrix blocks due to capillary effects. Zimmerman et al. (1989) [252] have shown that the attraction rate is proportional to the ratio of surface and volume of matrix blocks with irregular shape. Pruess (1991) [181] points out that, although the existence of a skin of low hydraulic conductivity (shin effect) at the fracture-matriz interface can slow down the attraction of the wetting fluid, it cannot completely prevent it, These considerations illustrate82 2. Fundamental principles of conceptual modeling 2.8 Pressure and temperature dependence of porosity 83. ‘undam: inci MB weiting phase with the porosity ¢g at a pressure pp and a temperature 7, the isothermal 1 non-wetting phase compressibility coefficient 3, ! and the isobaric length dilation coefficient of the matrix #p. This approach can also account for a change of porosity by a load (e.g., a building) or the increase of the soil’s temperature. ‘The shrinking or swelling of clay, due to a changing water saturation, is not included in this consideration. Fig. 2.35: Multiphase flow in a fractured porous medium (see Wang and Narasimhan (1985) {239]) that multiphase flow processes in fractured porous media exhibit a complex physical behavior. 2.8 Pressure and temperature dependence of porosity ‘The pressure and temperature dependence of porosity can be described by the following approach [59]: b= dqeho(P-Po)+Pr(T To) (2.75) ‘ * For sandstone, the compressibility coefficient of the matrix is approximately 1.5- 10~7/Pa at a temperature of 20°C and increases by approximately 7 % at a temperature of 200°C [218] ? For sandstone, 8p =7....12- 10~°/K, for granite, Br = 3....8 1076 /K [132].3. Mathematical modeling In this chapter, we will discuss the basic elements of mathematical modeling of multiphase flow and transport processes in porous media. We must set up the basic formulations from continuum mechanics which express the conser- vation laws for mass, momentum and energy. For each phase respectively for each component a continuity equation is required. The momentum equation for multiphase flow in porous media leads to a generalized form of Darcy's law, The energy equation describes the conductive and convective heat trans- fer. Depending on the formulation of the problem (e.g., choice of the primary variables; micro- or macroscopic transport processes), this results in alterna- tive mathematical formulations for two- and three-phase systems. 3.1 General balance equation 3.1.1 Preconditions and assumptions The state of a system (with a material or a virtual boundary) which is ini- tially in thermodynamic equilibrium can be changed by, for example, an enlargement of the system’s volume and/or the supply of work and energy by means of the action of (external) forces or the transfer of heat across the system boundaries. This is called a thermodynamic process. However, a con- sideration of the entire process does not merely require the information that a change of state has taken place; the method and the exact circumstances of this change of state must also be defined [Il]. If the system is initially in equilibrium, the change of state will generally lead to a non-equilibrium system. We call this a non-static change of state. If, on the other hand, the change of state consi of a series of equilibrium states, we can idealize the case as a quasi-static change of state. If, in contrast, a process can change86 3. Mathematical modeling directions, thus returning the system to its original state completely, this process is called reversible. Processes like these always run through a series of equilibrium states. Reversible processes are an idealization of real natural processes. Thus, they are well suited for the description and discussion of sim- ple flow and transport processes. A system is based on irreversible processes if it cannot return to its original state. Strictly speaking, natural processes are always irreversible. They can be divided into diffusive and dissipative processes [11]. The diffusive processes are always non-static. They will not be discussed here. Systems which tend to a stable state of minimum entropy (d5;/dt = 0) are called dissipative systems, on the condition that the system is still near the thermodynamic equilibrium [160], [76]. In the following, the formulation of the basic mathematical elements for the description of mul- tiphase processes in porous media for a REV (continuum) is based on the assumption that at each time and at each point within the REV there is a local thermodynamic equilibrium. Most transport processes in porous media are very slow processes [20] with small Reynolds numbers (upper limit) Re vide ey and with sufficiently large Knudsen numbers (lower limit) d Kn= Xe > 10 in order to avoid slip flow phenomena. Ap defines the molecular mean free path length. We can make the following simplifying assumptions (20): ~ fluid phases are macroscopically friction-free, — moments of inertia are negligible 4¥ ~ 0, — external forces are constant gq = const, — the solid phase is a rigid body, i.e. it does not move or change its volume. 3.1 General balance equation 87 3.1.2 The Reynolds transport theorem in integral form We form the instationary integral E(t) = / e(w,t) dV (3.1) ey) of a scalar entity e(z,t) over a moving body’s volume (control volume) G(2), where the motion of the body is described by a velocity field v(z,t). If we differentiate the integral E(t) with respect to time, we must take into account that this leads to changes not only of the entity (a, t), but also of the domain of integration G(t). Therefore, the change of the integral over Al, E(t+ At)- E(t) = e(a,t + At) dV (3.2) athe) - / e(a,t) dV, G(t) results from the local change of e, J cotta av [een av (3.3) Git) Gt) 7 J le(e,t + At) ~ (2,4) av , Git) and from the change of the domain of integration (see Fig. 3.1) e(x,t)dV — [aan dV (3.4) G(t+at) Git) i / e(x,t) {At v(z,t) mdr}. ode) If we insert equations (3.4) and (3.3) in equation (3.2) and divide by At, this yields Et + At) — E(t t+ At) —e(2, ——xn") das jf Seen 7 a 9 ag (35) Gt) + e(a,t) v(z,t)-ndr, 8G(t)88 3, Mathematical modeling control surface AG(t) aG(t +At) \ control volume G(t) | Fig. 3.1: Moving body’s volume G As the time increment At approaches zero (Al —+ 0), the change of the volume A tends to zero (AV — 0). The time derivative of 17 can be obtained by the following limit of the difference quotient: , BES AD AHO [Save fev-mar. (3.6) 7 B= Ato At 6G Equation (3.6) represents a form of the Reynolds transport theorem [230] With the Gauss integral theorem, we can transform the surface integral into a volume integral, therefore . d Oe : 9 ba 5 fea= [ [%+ aver] dG (7) a é The Reynolds transport theorem in the form of equation (3.6) is based on the Eulerian approach. 3.1.3 Derivation of the general balance equation The purely mechanical state of motion, i.e. the dynamics of bodies, is de- scribed by a mass and a momentum equation, which are complemented by constitutive equations for the material properties and by certain boundary conditions for the body in its surroundings. When considering the thermal expansion of the material as well, we must determine the temperature field 3.1 General balance equation 89 by the energy equation and describe the transformation of mechanical energy into heat. This transformation of energy is caused by a reversible compres- sion of the material or, in the case of fluids, by an irreversible dissipation. Hence, in order to account also for thermal effects, the purely mechanical correlations must be completed by thermodynamic descriptions. For the derivation of the general balance equation, we consider a system or a body G of the mass m to which at some point of time t a state variable E(t) is assigned (see Fig, 3.2). A state variable is characterized by its property to describe the state of the system at a time ¢ > to for a given value (state) Eq = Elto), boundary T. source/sink r edV Fig, 3.2: Body G i AE = E(t) - By = / BW!) at’, (3.8) 6 i.e. a total differential must exist. For heterogeneous cases, the extensive state variable F of a body G is, in general, represented by a volume integral E(t) = / e(@, t) dG. (3.9) &90 3. Mathematical modeling ‘The time derivative of an extensive state variable E with respect to a body G at a certain time t consists of the sum of a volume and a surface integral ay = 20 = 4 f eenac dt Gt) = [ r@nac- Jf wed megan. (3.10) ott) ade) The left hand side of the balance equation (3.10) can be written using the Reynolds transport theorem as pat / edG = [Get div (ve)] dG (3.11) dt ot ew ow If we apply the Gauss integral theotem f (ve) ndl'= f div (we) dV, we get a the general balance equation [gees [rae J (wesw) nar (3.12) é é ia corresponds to the Eulerian approach, for a fixed control volume G. ‘T e where F describes the flux across the surface J, which consists of a convective flux Fx = ve (including here the horizontal and the vertical component) and a diffusive flux Fp = w. ‘Thus, from equation (3.12), it follows that (3.13) L(e) = IG + div (ve +w) —r]dG= é ‘The balancing holds for arbitrary bodies or control volumes G. Therefore, for continuous integrands, we can write the general balance equation in differen- tial form as de... oe ot div (ve + w) — Le) # + div (ve + w)-r = inG. (3.14) at F ‘Thus, the transition from balance equation (3.13) in integral form to a equation (3.14)) in differential form requires continuity of the functions 3¢, divF and r. Under certain circumstances, these continuity conditions are violated in so-called discontinuity areas, e.g., in the case of compression shock 3.1 General balance equation 91 waves in gas dynamics or sudden changes of the material’s properties in the form of jumps in permeability. In such a case, G is divided into subdomains where the continuity requirements of the functions are satisfied. At the points of discontinuity, certain jump conditions must be accounted for. The (total) mass contained within a volume G, which consists, e.g., of the contributions of different phases, is preserved because the continuity equa- tion is satisfied; nevertheless, its composition changes. The contents of the volume changes with saturation, pressure and temperature. If we consider the instantaneous configuration of the volume G, the substances contained within the volume can be understood as one body which is subject to, for example, a change of the momentum at that specific point of time. 3.1.4 Initial and boundary conditions ‘The general balance equations formulated in the previous section describe an initial boundary value problem (IBVP); its unique solution requires a complete description of the boundary 4G by boundary conditions (b.c.) and the formulation of initial conditions (i.c.) for the entire solution domain @ (see Fig. 3.3). Boundary conditions account for the interaction between the investigated continuum G and its surroundings and may have many different forms. There- fore, the surface of G is subdivided into subdomains I’p, I'y, ..., I'g, 0G =IpUIyU-.-UTh, on which different boundary conditions are valid, ‘The initial condition is the temporal connection of the solution at a time with the preceding time and describes the initial state of the entire solution domain, For equation (3.14), the boundary conditions can be chosen as follows (see Fig. 3.3): u = vw only — (Dirichletb.c.) (1) = u% only (Neumann b.c.) (2) (3.15) & + = onl (Cauchy be.) (3).92 3. Mathematical modeling to Fig. 3.3: Subdivision of the solution domain Along boundary I"p, the solution function is specified by u = u?. At bound- ary Te, condition (3) must be satisfied, where = represents the derivative of the solution function in the direction of the exterior unit normal vector n(x, y, 2). If-7 = 0, condition (3) turns into condition (2), which is often used, For the sake of simplicity, we will not discuss the Cauchy boundary condition (3) here. ‘The balance equation has the general form [Zw dg= frac- fr-nar, (3.16) G a G aG where in practice u can represent, e.g., pressure, saturation or internal en- ergy. For the problem oriented state variables, we can formulate Dirichlet conditions (1) with u(z,y,z,t) = w?(z,y,2,t) V(e,42) ELD (3.17) With respect to the general balance equation, the Neumann boundary con- ditions are defined by Fn = F-n, where Fy, describes the flux across the boundary OG with F(z,y,2,t) n=Fa(z,y.2zt) V(2,y2) € In (3.18) Neumann boundary conditions are also introduced as natural boundary con- ditions for the weak form of differential equations or in conjunction with equivalent extremal problems. The initial conditions are u(x,y,2,0)= uo(2,y,2) V (2,42) EG. (3.19) 3.1 General balance equation 93 3.1.5 Choice of the primary variables In order to describe an isothermal or non-isothermal multiphase/rmulti- component systern mathematically, we must first. define the number of the degrees of freedom, which then defines the number of the differential equa- tions to be solved. Using a very elegant derivation, Gibbs has found a general correlation between the variance (degrees of freedom) (*), the number of the components (’) and the number of the phases (P) of a system in equilibrium Gibbs phase rule: Fs K-—P42. (3.20) Let us consider a system with K components and P phases. If the relative proportions of the components are given, then the composition of the phases is also known. The relative proportions of the phases’ components are described by the mole fractions X1, X?,..., X*. Because X1 +Xot+X3+...+XK =1, all K mole fractions are given if we know K —1 mole fractions (Chapter 2). If there are P phases, the entire structure of the system is described by P(K— 1) variables. Hence, the number of all variables is P(K — 1) +2 if we also account for pressure and temperature, For a system in equilibrium, each component in every phase has the same chemical potential. If P phases are given, for the chemical potentials of component i we get ni(phase 1) = ni(phase 2) =... = n;(phase P) , (3.21) i.e. for component 7, P ~ 1 equations must be satisfied. The number of the components is K’, i.e. for the entire system there are K(P—1) equations. Each of these equations reduces the variance (number of the degrees of freedom) of the system, which has P(K —1) + 2 variables, by one. Thus, for the number of the degrees of freedom we get F=P(K-1)+2-K(P-1)=K-P42, (3.22) as we have seen above. The derivation illustrated here refers to the micro- scopic level of a porous medium.94 3. Mathematical modeling A macroscale consideration also requires a state of thermodynamic equi- librium; the phases, however, can have different saturations at different points. Therefore, the number of degrees of freedom increases by the number of phases. ‘The saturations Sq are coupled by the following constraint: Therefore, for a non-isothermal multiphase/multicomponent. system, the number of degrees of freedom is F=K+2-P+(P-l)=K4+1 (3.23) The choice of the primary variables depends on the respective phase state. As an example, we will discuss a non-isothermal two-phase/two-component system. ‘Two-phase/two-component system water-air (= K +1= 3): We assume that a fluid phase, consisting of the components water and air, and a gas phase, consisting of dry air and water vapor, are in thermodynamic equilibrium. In this case, the Gibbs phase rule holds, so that three primary variables can be chosen independently. An adequate set of primary variables consists of phase pressure, temperature and phase saturation. In general, the choice depends both on the mathematical model and on the accessibility of measured data. This will be discussed in detail in the following chapters. A special case is the isothermal multiphase system. If T’ = const, the number of degrees of freedom is reduced by one to P=K (3.24) A good survey of possible combinations of primary variables in multiphase systems can be found in Panday et al. (1995) [175]. 3.2 Continuity equation per phase 95 3.2 Continuity equation per phase The continuity equation is derived from a mass balance in the REV over the fluid mass mg. The field entity e refers to the density g; the porosity ¢ takes into account that only a part of the volume G is fluid-filled, B=m,= [eed : (3.25) é After Bear (1972) [19], the macroscopic continuity equation is found by aver- aging the flow relevant parameters from the microscopic level. ‘The resulting equation contains diffusion and dispersion terms. However, if we assume that the average fluid mass flux is much larger than the deviations from this av- erage value, these terms can be neglected. Therefore, for setting up the mass balance, the dispersive effects of the mass flux w are not investigated. Fig. 3.4: Mass balance at the control volume (REV)96 3. Mathematical modeling Let us consider a rectangular solid of rock as control volume (REV), as illustrated in Figure 3.4. According to the Eulerian approach (control vol- ume remains constant in space and time), the general form of the continuity equation can be formulated as follows: [ [e+ div ($ova)-1] dG=0 inG (3.26) L(4, 0, ¥) = 8 G r=04q (3.27) with the average velocity v_ and the mass flux r (r > 0: source, r < 0: sink) or 10.0.0) = 282) + div (Govy)—r=0 in. (8.28) The integrand must be continuous, because equation (3.28) holds for arbitrary bodies @ In the case of saturated groundwater flow, the pore space is filled by the water phase. When more than one fluids coexist in the pore space, the system is called a multiphase system. The continuity equation for each phase @ within a multiphase system can be derived from equation (3.28) by taking into account that phase a does not fill the pore space completely. Therefore, the volume fraction ¢q for each phase a is used as the storage volume instead of the porosity 4. Writing equation (3.28) for a multiphase system yields U($as Gas Vaa) J [MGf22+ sr ocoven)~ cota] d=0 inc. (3.29) If we define the saturation Sq as the fraction of the pore space which is filled by phase a (volumetric content of the pore space by the respective fluid), the subvolume can be linked to the porosity by the relation (see Section 2.1) ba = Sad. (3.30) ‘The average velocity vq depends on the Darcy velocity v'and the effective porosity and can be written as (3.31) va= ys z 3.3 Momentum equation and Darcy's law 97 If we insert equations (3.30) and (3.31) into equation (3.29), we obtain the continuity equation for phase a L(Sa; Gas Va) = | [Pst div(tave) ~ ent dG=0. (3.32) é 3.2.1 Time derivative ‘The Lime derivative (accumulation term) of equation (3.32) contains density, saturation and porosity. If we apply the chain rule (Sabon a a ASadea) $508 + bnS a + 6049S, (3.33) ¥ 77 Ti we get a storage term (I), a solid matrix term (II) and a saturation term (II). Terms I and II account for the compressibility of the fluid and the matrix. They exist in the saturated as well as in the unsaturated zone. Term IIL considers the storage of phase a through changes in the phase saturation, Therefore, it exists only in the case of a multiphase system. The change of porosity, depending on the fluid pressure in a multiphase system, can be omitted because the difference of the pressure over the simu- lated time can be expected to be relatively small (# = 0) Furthermore, we assume that the matrix does not shrink or swell due to changes in saturation (3 = 0), as can happen in clayey soils. 3.3 Momentum equation and Darcy’s law 3.3.1 General remarks In order to determine all the terms of the momentum equation, it is necessary to define the sources influencing the variation of momentum. From Newton's laws we know that the source for the variation of momentum is a physical system where the forces act on. These forces consist of the external volume forces f. and the internal forces f;. The latter depend on the nature of the fluid considered, and the results depend on the assumptions made about the properties of the internal deformation within the fluid and their relation to98 3. Mathematical modeling the internal stress (Section 3.1.1). We assume that the fluid is Newtonian, and therefore the total internal stresses o are o=-pl +r, (3.34) where J is the unit tensor. Here, the existence of the isotropic pressure com: ponent pI is introduced and 7 is the viscous shear stress tensor, equal to = 2% 4 8] Cain wys, 3.38 rs =u FE 2] Fanny, (3.35) where 1 is the dynamic viscosity of the fluid. A kinematic viscosity coefficient v is also defined by v = #. This relation is valid for a Newfonian fluid in local thermodynamic equilibrium (see Ch. 2). Otherwise, the most general form for the viscous stress tensor is duy , Ovi . my =H (2 + | Maw. (3.36) Up to now, with the expectation of very high temperature or pressure ranges, there is no experimental evidence that the Stokes relation 243 =0 (3.37) leading to equation (3.35) is not satisfied. In the following, we will therefore not. consider the second viscosity coefficient A as independent from pi. As in the case of the mass conservation equations, it is assumed that no diffusion of momentum is possible in a fluid at rest, and that there is no diffusion con- tribution to the flux F, The source term T consists of the sum of the external volume forces per unit volume gf. and the sum of all the internal forces. By definition, internal forces cancel two per two in every point inside the volume. ‘Therefore, the remaining internal forces within the volume are those acting on the points of the boundary surface, since they have no opposite counter- part within the considered volume. Hence, the internal forces act as surface sources with the intensity / rend? (3.38) 6g | | | | 3.3 Momentum equation and Darcy's law 99 and the momentum conservation equation with ¢ = gv becomes cA ovdG+ | div(ev @ v)dG (3.39) Ot G & = [ett [ aivrae, é é which leads to the differential form of the equation of motion a . ayer) + div(ov @v + pI — 7) = of. (3.40) The external body force f, is limited to g, the acceleration of gravity. However, the microscopic momentum equations described above have lit- tle resemblance to the macroscopic momentum equation in common use, bet- ter known as Darcy’s law. The original form of Darcy’s law was obtained ex- perimentally by the representation of the slow laminar linear flow of a single phase fluid through a porous medium. Darcy’s law has by consensus become the macroscopic momentum equation of choice in the multiphase flow litera- ture. The simple reason is that it works well for a large number of cases we are interested in, and there is no other approach available. However, the method- ology utilized to transform the general momentum balance into Darcy’s law has been quite controversial. A summary of work done prior to 1972 has appeared in Bear (1972) [19] In all the volume averaging schemes presented in the literature, it is shown that the momentum balance can be simplified to Darcy’s law. In addition to proving the importance of volume averaging, the purpose of this work is to outline explicitly the invalid assumptions and thus establish the limitations of the equations. Furthermore, a thorough understanding of the assumptions allows the development of more general equations with the relation of some of these assumptions. Three areas have been investigated particularly: ~ the extension to three-dimensional flow ~ the extension to multiphase flow — the extension to high-velocity flow, Controversy arose because different scientists started from different points and used different assumptions in order to achieve the final objective of Darcy's law. This is important, because the applicability of this equation is100 3. Mathematical modeling assumed to be determined by these very assumptions. For example, in 1986, Whitaker derived the Darcy equation by volume averaging the incompress- ible Navier-Stokes equation (3.40) in order to produce both single-phase (Whitaker (1986) (242]) and two-phase forms (Whitaker (1986) [243]). ‘The form of the Navier-Stokes equation used applies to incompressible Newtonian fluids with constant viscosity, therefore one might infer that Darey’s.law is strictly valid only for this type of fluid. On the other hand, in one of the most ral and complex derivations, Hassanizadeh and Gray (1980) [89] made ge ho assumptions regarding incompressibility or the constitutive relationship between stress and shear when deriving Darcy’s law for single-phase flow Extensions to multiphase flow have been made later on by Gray (1988) [81], and to multicomponent flow by Hassanizadeh (1986) [87] In order to illustrate the type of assumptions necessary, Bear and Bachmat (1986) [21] derive Darcy’s law by making the following assumptions: ~ Any inertial terms such as the time derivative of the product of the average velocity and density and the spatial derivative of the averaged term pvv may be ignored. This is due to the assumption of a slow moving fluid where inertial effects are neglected. ‘The momentum transfer between phases due to mass transfer is assumed to be zero. ~ The stress tensor is split into its components of viscous shear and pressure ‘The momentum tranfer by viscous shear within a phase is considered to be negligible. — Gravity is considered to be the only external force, and it is assumed to act only in the vertical direction ~ The viscous stress is assumed to follow Newton's law for an incompressible fluid. — The no-slip condition applies at the interface between the solid rock and the fluid. Additionally, the rock phase is rigid. 3.3 Momentum equation and Darcy's law 101 3.3.2 Darcy’s law of single-phase flow The final form of the multidimensional Darcy-law is ah be Up kee ay kes oh vy | = | key ky Ry iy ; (3.41) dz hes ys kez oh oz or in short, v=Ko- gradh, (3.42) where v is the Darcy velocity, Ko is the symmetric tensor of hydraulic con- ductivity and h is the piezometric head. The piezometric head h is the sum of the pressure head a and the elevation head z, the potential energy per unit weight of fluid which is measured from a reference point P h=—d+z. 3.43) 7 (3.43) If we choose a z-y-z-coordinate system along the main directions of the hydraulic conductivity, we get ko o0 0 0 & 0 (3.44) 0 0 ks for an anisotropic medium. For an isotropic medium, each direction is the main direction of hydraulic conductivity with the tensor k 00 Ko=]0 & 0}. (3.45) ook The tensor of hydraulic conductivity Ko (Darcy permeability) can be split into the following product: K)=K-28-K g. (3.46)1023. Mathematical modeling Here, K represents the intrinsic permeability tensor as a characteristic prop- erty of the porous matrix only. Based on the laws for flow through faults or pipes, we can develop spe- cial laws for the flow through fractures. With the Navier-Stokes-equation, it is possible to develop a law for laminar, two-dimensional flow through an infinite fault with a constant aperture b and smooth walls [151]. The average velocity over the cross-section of the fault is 2 v=—— pgrad (2 + ) . (3.47) og In equation (3.47), the velocity depends linearly on the hydraulic gradient. ‘The permeability can be defined in relation to the fracture aperture b: Ye B (3.48) 3.3.3 Generalization of Darcy’s law for multiphase flow A large number of experiments considering multiphase processes (sce Schei- degger (1974) [205]) has shown that the Darcy velocity for each phase in a porous medium can be described by the generalized Darcy law 1 Va = —7 Ka (grad pa ~ a8) (3.49) with the vector of gravitational acceleration 0 g=| 0]. (3.50) “9 By the definition of the relative permeability kra, we can set up a relation between the conductivity for phase a, K, and the intrinsic permeability, K, which is fluid independent (Ch. 2) Ka = kraK. (3.51) The relative permeabilities krq can be considered as scaling factors which depend on the saturations of the phases present and obey the following con- straint: 0S kra(Sty.05 Sayre) $1 Yo (3.52) 3.4 General form of the multiphase flow equation 103, ‘The generalized Darcy law can thus be formulated as Kray Va= a K-(gradpa - gag), (3.53) where 5: = Aq is referred to as the mobility of phase a. So far, the main weakness of the derivations has been the lack of inclue sion of terms describing momentum carried by the phase interphases. ‘This 's critical for a true understanding of surface phenomena (Whitaker (1986) [249}). 3.4 General form of the multiphase flow equation If we insert the generalized Darcy law (3.53) into equation (3.32), we get the following system of multiphase flow differential equations: 20 6p Op Ot Cada =0 (3.54) LalarSa) = 6009S + 08528 + 65, ~div {ex ft . (gradps — eae} Hor with the supplementary constraints: Nyhas DY Se=1 a and Pepa = Py — Pa = f(S15+++5 Sgn, Va,p, afy. The capillary pressure poy between phase and phase a depends on the saturations (see Ch. 2) In conjunction with these constraints, equation (3.54) represents a cou- pled dynamic system of differential equations, which describes the simulta neous flow of two or more immiscible fluids in an unsaturated or saturated Porous medium. The behavior of the system of equations is strongly nonlin- car because there is a nonlinear dependence of the saturation on the capillary Pressures and on the relative permeabilities, This nonlinearity is reinforced by the fact that the constitutive relationships (e.g., relative permeabilities, Phase saturations), as well as the flow behavior in porous media (e.g., ma- trix/saturation), can vary strongly.104 3. Mathematical modeling Alternative formulations have been developed which depend on the indi- vidual problem and on the efficiency of the chosen numerical methods: — pressure formulation — with phase pressures as unknowns (primary variables) — pressure-saturation formulation — with the pressure of the fluid with the highest affinity and the saturations of the other phases as unknowns, ~ saturation formulation — with phase saturations as unknowns. In the following, we will present these three mathematical formlations and discuss their application. We will consider a two-phase system with a constant porosity in time ($¢ = 0) under isothermal conditions. 3.4.1 Pressure formulation ‘The relation between capillary pressure and saturation, discussed in Chapter 2, shows that the capillary pressure penw as a function of the saturation Si, (resp. S,) behaves strictly monotonic if Hee #0,a =n,w. This is the precondition for the existence of an inverse function with Sa =Ga(Penw) = Ja(Pn- Pw) » @=nw . (3.55) Equation (3.54) can be formulated in the following way: Phase 1: wetting phase (e.g., water) Qu dw) ¢ ot = udu = L(pw) ~ div {AvouK(gradpy — gvg)} (3.56) Phase 2: non-wetting phase (e.g., NAPL or gas) Hee tn) = div {AnonK(grad pn —ong)} (3.57) L(Pn) > ondn = The nonlinear system of equations is strongly coupled via the relative permeability~ and capillary pressure-saturation relationships and is of parabolic nature, The pressure formulation has the big disadvantage that, for 3.4 General form of the multiphase flow equation 105 the solution of the system of equations, the capillary pressure gradient must be greater than zero (#8 # 0). In the case of fractures, shear zones, transi- Hons between heterogeneities and NAPL infiltration processes, the capillary pressure gradient ($8) is very small or even zero. This restriction makes the use of the pressure formulation impossible, particularly for the simulation of multiphase flow and transport processes in heterogeneous systems. Because of the disadvantages discussed above, we will not investigate the pressure formulation any further [180]. 3.4.2 Pressure-saturation formulation For the formulation of the pressure-saturation equation with the unknowns Pas+++)Snynass in the special case of two phases for p; = py and Sp = S,, the following modifications must be made: grad pn = grad (py + Penw) (3.58) Sw _ a He = HA Se) (3.59) Similarly to the pressure formulation, this yields for Phase 1: wetting phase (c.g., water) Pow Sn LPu,Sn) = = 9 Aloe Sn) ) (3.60) — div {Aw owK( grad py — ou8)} — eww = 0 Phase 2: non-wetting phase (e.g., NAPL or gas) O(Cn Sn . LPus Sn) = Aes) de ain (AnenK( grad py + grad pe — ong)} ~Ondn = 0 (3.61) Again, the resulting system of equations is a strongly coupled, parabolic sys- tem. The pressure-saturation formulation has the advantage that it can also be applied to systems with subdomains of small capillary pressure gradients 385) ~ 0) because the capillary effects are explicitly included in the system of equations (3.61) (for example, fractured porous media [98]). Hence, it. can be used for the description of homogeneous, as. well as heterogeneous sys- tems. Furthermore, Pa-Sw-, Pw-Sw-; Pn~Sn-combinations are also possible. nn ee rel106 3. Mathematical modeling Depending on the physical problem, we must decide which formulation is the most advantageous. Problems facing the oil producing industry often involve the special case of two incompressible fluids (oil, water). Here, the system of equations can be decoupled into a pressure equation and a saturation equation (cf. Aziz and Settari (1979) (7]). This formulation facilitates the sequential solution of the pressure equation and the saturation equation. This is known as the IMPES method (implicit pressure — explicit saturation) and is often applied for modeling oil recovery methods. In Section 4.5.10, a discretization technique based on the IMPES approach is presented. 3.4.3 Saturation formulation In the form presented here, the saturation equation can only be applied to incompressible fluids (see Peaceman (1977) [180]). The two-phase flow equa- tions derived from equation (3.54) are: Phase 1: wetting phase (e.g., water) USa¥u) = 6 Me86 0) + div (gave) ~ eos = (3.62) Phase 2: non-wetting phase (e.g., NAPL or gas) A(en(1 — Sw)) at Summing up equations (3.62) and (3.63) and introducing the total velocity of L(Spivn) c= @ + div {0nVn} — Ondn =O. (3.63) the two-phase system with vp = Vu + Vn results in L(vt) = divv, = div(vw + vn) (3.64) 1 = dnt qu — —Vn- grad on — —Vw grad ow mh ten gn ® aw" ® (1= Su) don Su Be mot Sw | +¢ 3.4 General form of the multiphase flow equation 107 If we assume that both phases are incompressible, equation (3.64) can be written in a simpler way: divve =n + gu = a0. (3.65) Darey’s law for the wetting and non-wetting phase can be formulated by using equation (3.58) as Vu = ~Aw K -(gradpw ~ ow g) (3.66) Vn = —AnK-(gradpy + grad p.— gong). ‘The combination of the equations listed above yields the fractional flow equa- tion Aw Vo = Me + Aw K - (gradp. + ow 8 - eng) , (3.67) and with vi — vy = vp 1 Wo Ty ge Aw (grad pe + cu 8 ~ en) - (8.68) In order to formulate the saturation equation, we insert equation (3.67) into the original equation (3.63). With the fractional flow coefficients a . Aw fay ea (3.69) and = Awd, ya den Aw + An’ the resulting equation is div [ave Ready. + eu — en8)] = ¢25%— an. (8.20) Some of the terms in equation (3.70) can be formulated depending on the saturation: ape gradp, = a grad S,, div(fove) = ve- grad fn + fa div, a fn = vig g Brad Su — fn ge (3.71) W div [A(oug - ong) (ew& ~ Ong)» grad _ _ ax = (dwg &nB) Te Brad Sy « i ee108 3, Mathematical modeling From equation (3.69), it follows additionally that dfn _ 4 fw . aSy ~ dSy (3.72) and fy + fn = 1, thus we can simply write =n + fn dt = Qu — fod (3.73) After inserting the aforementioned changes into equation (3.70), we can fi- nally formulate the differential equation for the saturation of a two-phase system: L(Sw) := div [pee grad 5] term 1 dfe dX - [eg + (2ug - ose | + grad Sy FS term 2 — 688 ao + fey =0- (3.74) wane term 3 term A prerequisite for the solution of this equation is the a priori calculation of ve Like the transport equation, the two-phase saturation equation consists of the dispersive part (term 1), the convective part (term 2), the accumulation or mass storage term (term 3) and the source and sink term (term 4). ‘The strongly nonlinear differential equation for the saturation is formally parabolic if the capillary pressure gradient is significant. If, however, the capillary pressure gradient becomes very small (#2 ~ 0 term 1 ~ 0), the system of equations becomes hyperbolic. If we omit capillary pressure and gravitational effects, as well as sources and sinks, equation (3.74) can be reduced to the Buckley-Leverett equation d fu Ge The main discretization problem of the multiphase flow equation is the ap- Sw LS) = 0G" + grad, =0 (3.75) proximation of the convective term. Therefore, in Section 4.4, we will compare the coupled quasilinear hyperbolic two-phase flow equation (Buckley-Leverett equation) with the linear hyperbolic transport equation, paying special at- tention to their different solution behaviors. 3.4 General form of the multiphase flow equation 109 3.4.4 Mathematical modeling for three-phase infiltration and remobilization processes Based on the pressure-saturation formulation, where phase « = 1 represents the fluid phase with the highest wettability, i.e. the wetting phase, we will now discuss the most common cases — three-phase system (water-NAPL-gas) two-phase systems (water-NAPL) and (water-gas) ~ single-phase system (water). NAPL infiltration ma oa three-phase region: two-phase region: (region 1) ‘ (cegion 1) water (w), NAPL (n), gas (g) 7 water (w), gas (£) two-phase region (region I) water (Ww), gas (g) ‘ Re Pe interface Peew= Pa Pay eal interface ‘ 402M) . two-phase region: i single-phase region ingles i (region IV) (region II) | ae ony \ \ Fig. 3.5: NAPL infiltration Following the discussion in Chapter 2, the wetting phase, whether mobile or immobile, is always required. Fig. 3.5 shows that, for a NAPL infiltration process, all four cases can occur simultaneously within the investigated so- lution domain. Therefore, the mathematical model must. use a formulation110 3. Mathematical modeling which is able to describe not only the three-phase system, but also the spe- cial cases of single and two-phase systems and the resulting transitions. The general pressure-saturation formulation is for phase a = 1 Lr(P1,S250+-)Snpras) =o (:- > a) de Om _ oe vee ~div {tofix . sendy} + div ct K-5} Mw ~an=0 (3.76) and for the other phases (a > 2) me dea "CS dpespis— a LnlPts Stoo Supae) = OS GEE + gy G00 Yo Pawse=s Se 4 9, a & =div {osx matp] nar {a AK. = BPovie dry mass} +div {am 2 bray x} —Ooda = 0 (3.77) with the constraints Tyree SY Saal zl and Pewa = Pp — Pa » Vajp , aAd With equation (3.76) and equation (3.77), we can derive the general three-phase system water(w)-NAPL(n)-gas(g) equations. 3.4 General form of the multiphase flow equation "111 Three-phase system: water-NAPL-gas Phase 1: water (w) Li(Pws Sus Sg) = (1 Sy —S, oe Se ~ $00 (@ 9) Ta +(1-S,- Sy) oe . kn ~ div Jew TK (grad pw + ou ®| —eu Iw = 0 (3.78) Phase 2: NAPL (n) La(usSnySp) = Sn 22 a She $68, don Penw (#) dpw dS, \ at Sn og tb ene + Sn On 5p . Ken ~div [on Fr K (grad pu + grad Pon + On | en dn = 0 (3.79) Phase 3: gas (g) doy 8p +4 09 ts, +5, ee y |, Bre -div [os FER grad py + grad popu + e.s)| — 09 Ig =0 (3.80) In addition to the conservation equations, there are the following constraints: Sw + Sn +89 = 1 (3.81) and Penw = Pn — Pw = Penw(Sn, Sw) Pegn = Pg ~ Pn = Pegn(Sg; Sn) (3.82) Pegu = Py ~ Pu = Pegu(Sy, Sw).112 3, Mathematical modeling Depending on the wettability (Ch. 2), we can formulate the following capillary pressure-saturation relationships: ‘Three-phase system (region I) saturation relationship: Capillary pressure Penw = Pn ~ Pu = Penw(SwsSn) Pegn = Pg ~ Pa = Pegn(Sns So) (3.83) In order to insert the phase pressures p, and p, into equations (3.79) and (3.80), equation (3.83) can be written as Pn = Pu + Penw (3.84) and Py = Pa + Pegn = Pu + Penw + Pegn (3.85) Two phase system: water—gas (region II) Capillary pressure-saturation relationship: Pegu = Pg — Pw Py = Pu + Pegw (3.86) Two-phase system: water-NAPL (region III) Capillary pressure-saturation relationship: Penw = Pa — Pw Pn = Pw + Penw (3.87) As we have shown in Figure 3.5, in addition to the different regions where the phases are present, the general three-phase formulation must also consider the transition zones. There are various approaches for the solution of this problem. Pinder and Abriola (1986) [184] propose the concept of minimum. saturation: whenever a phase does no longer influence the flow behavior, a minimum saturation is introduced. However, this approach does not apply when a phase at residual saturation is decreased by dissolution or vaporiza- tion. Another method is the elimination of unknowns — if a phase disappears — or the switching of primary variables (variable substitution) [73]. The prin- ciple of this method is to decide which pressure gradient, depending on the respective region (Fig. 3.5), is significant for which phase. This is done on the basis of the residual saturation Sn, for the NAPL-phase, which lies between 3.4 General form of the multiphase flow equation 113 the water and the gas phase w.t.t, the wettability. This method allows for a continuous transition from one domain to the next and represents a unique solution for the respective mathematical problem {73}, [100]. ‘The pressures Pn and py are then defined by Pu = Pu + BPenw(Sw) + (1 — 8) Penw (Su = 1) (3.88) Po = Pa + BPean(Sn) + (1B) {Pegu(Su) — Penw(Sw = 1)} , (3.89) where @ must be formulated depending on S, 2 = min (2) . (3.90) Now, we can describe the single~ and multiphase flow processes shown in Fig. 3.5. By the assumptions that we have made, the mathematical model also accounts for the transition zones and we arrive at the following general threc-phase formulation: Phase 1: water (w) Li(Pu,Sn,Sy): = $(1—S, — 5.) 200 Pw 1 2) o( Nae h _ an, a8, 0m (G+ Se) + (1-S, ~ Sou SE ay [Aew - div [Feekcerndrs +208) — ewqw =0 (3.91) Phase 2: NAPL (n) den [8 Fale, $ar54): = 45552 [5 (oe + Arena (Se) 4(1~ A) Poel Se = ry} Sn og + en “Be + Sn en Se wy | Ren ~ div [SeutcCoradn, +8 gradpenu(Su) + (1-8) grad penw(Su =1)+ a)| > Onda = (3.92)1143, Mathematical modeling Phase 3: gas (g) dy a 15,5 [Flom + A een(Se) (1 = B) (Pegu(Sw) ~ Penw(Sw = 1)))] og Ot La(Pus Sms Sq) + + $09 oe +55 05 — div [Ben (gradpp +9 grad pegn(Sn) + (1-8) (gradpegu(Sw) — grad Penw(Sw = 1)) + 298) = 04% =0 (3.93) with py from equation (3.88). For a multiphase system of water, NAPL and gas ( soil air), special conditions exist because the density of the gas phase is smaller than that of water and oil by a factor of 1,000 (gg < gw, en), and its viscosity by a factor of 100 (4g K ftw, pn). During a displacement process, the pressure gradients of air are smaller than those of water or NAPL by several orders of magnitude. For the unsaturated zone, we can assume that the gas phase which leads to is in contact with the atmosphe pg (2,t) = parm = const Hence, the flow problem is reduced to the two coupled nonlinear differential equations (3.91) and (3.92) with the constraints (3.88), (3.89) and (3.90). 3.5 Transport equation 3.5.1 Basic transport equation In analogy to the derivation of the continuity equation, the transport equa- tion results from the balancing of a component’s (dissolved) mass. With the characteristic quantity e=0X (3.94) 3.5 Transport equation 115 for the transport of a conservative substance in saturated flow, whose mass does not change by definition, we obtain the balance equation for a component, (ve, X) := | [ee + div(va $oX +w)— ‘| ag =0, (3.95) é where X represents the mass fraction of the component with respect to the considered fluid mixture (Ch. 2.1). The non-convective mass flow w defines the movement of the components caused by molecular diffusion. This can be described by Fick's law with we Dip grad (eX), (3.96) i.e. a diffusive mass flow is proportional to the gradient of the volume concen- tration. The molecular diffusion is caused by the Brownian molecular motion within the fluid. Its effect is a balancing of concentration gradients. The ten- sor of the molecular diffusion Dm,pm can be assumed to be homogeneous and isotropic. Dm,pm depends strongly on the material properties and must be defined for each component [91]. In water, Din,pm is approximately 19-9 and in most cases, diffusion is negligible compared to convection, Neverthe- less, it can be very important in the case of, e.g., clay or granite. The convection term describes the transport of particles by the flow of the transporting fluid, ie. it is defined by the distribution of the velocity v in space and time, In a REV, only one value for the velocity exists, therefore velocity fluctuations within the REV are neglected. These fluctuations refer to the size and the orientation of the velocity vector. They are taken into account within the transport equation by the concept of mechanical disper- sion (see, for example, Kinzelbach (1987) [123]). The dispersion is represented by a tensor of second order whose main direction is parallel to the velocity vector. According to Scheidegger (1961) [204], the mechanical dispersion is Proportional to the magnitude of the average velocity va. The longitudinal dispersion az, along the direction of the flow and the transverse dispersion ar perpendicular to the flow direction are the proportionality factors. For an isotropic medium with arbitrary orientation of the velocity vector in space, the dispersion tensor Dapm is expressed, after Bear (1979) [20], by vi vy Dapmay = o7 6; v + (ar ~ ar) (3.97)116 3, Mathematical modeling Depending on the scale of the system, there are different reasons for the spatial fluctuations in velocity. At the microscale, they are caused by the parabolic velocity profile in the pore channel and by the splitting of flow paths through the pore network (microdispersion). At the macroscale, they are due to aquifer heterogeneities (macrodispersion). Extensive investigations of dispersivity can be found in Bertsch (1978) [25], Lallemond—Barres and Peaudelerf (1978) [139], Pickens and Grisak (1981) {183] and Kobus et al. (1992) [125] Because of the similarity in the mathematical description of diffusion and dispersion, the tensors Dm and Daypm are combined in the tensor Dpm of hydrodynamic dispersion. Thus, the transport equation becomes Uva, X) = [a eX) 4 div (9X ve) — {¢Dpm + grad(oX)}}—1r] dG=0 (3.98) ‘The term r = gqX' + includes sources and sinks of the component (ggX') within the solution domain and all non-conservative transport processes (I) The latter can be, for example, sorption, processes of biological growth or decay or exchange processes such as dissolution or vaporization. The sources and sinks, denoted by q, as well as the boundary conditions of the system, form a connection between the mathematical model and the external contin- uum outside the solution domain. They must also be taken into account for the description of the conservative transport processes. Therefore, we must add a source term for the component r= gq(X' - X) (3.99) to equation (3.98). In the case of a sink within the flow field (q positive), the boundary concentration X’ is equal to the concentration X within the domain, which means that r’ becomes zero. In the case of a source, however, r’ must not be omitted, because X is generally different from X’. 3.5.2 Transport in a multiphase system ‘The transport of a component which appears in different phases of a multi- phase system (multiphase/multicomponent system) is described by a sepa 3.5 Transport equation 117 rate transport equation for each phase (see Dorgarten (1989) [58}). Equation (3.98) for a multiphase/multicomponent system equation (3.32) can be mod- ified in the following manner: LvayX8) = | [teseexo x2) 4. div (0 va XE é ~ $Sa Dina * (Oa grad X8)} ~ rk] dG = 0 (3.100) where Xq is the mass fraction of component. « in phase a and r* is the source term for component « in phase a. The mathematical description of transport processes in multiphase/multicomponent systems, in general, requires one transport equation for each component. If the components do not influence each other, the transport equations can be decoupled and treated as many one-component systems. If, however, there is a reaction between two or more components, the transport equations are coupled via the source and sink terms A possible approach for the description of molecular diffusion in mul- tiphase/multicomponent systems is the model of Millington-Quirk (1961) [164], which accounts for different phase saturations. This yields for the hy- drodynamic dispersion tensor ¢ Sa Dpm,ij = Bjany + (ay ~ ar) Yi + 859% 3g°D. (3.101) Daypmej Dinypmn,ig A survey of the few existing approaches for the description of dispersion and diffusion effects in multiphase systems can be found in Bachle (1996) (8). 3.5.3 Description of the mass transfer between phases As we have already scen in Chapter 2, phase transitions (Fig. 3.6) between the organic phase (NAPL), the aqueous phase and the gas phase are important for the description of subsurface contamination by hazardous substances. Reactions within a single phase, for example biological decay, must also be taken into consideration. Change in concentration of a component within a phase can be caused by mixing with other components, as well as by other chemical reactions ere. tt—t—t—te=#U118 3. Mathematical modeling phase transi evaporation GROUNDWATER > <—— condensation Fig. 8.6: Phase transitions A useful classification of possible reactions within a multiphase system has been developed by Rubin (1983) [203] and Dorgarten (1984) [57]. It depends on the different mathematical descriptions of the respective systems. Single~component and multicomponent systems: ‘The first. criterion for the classification of reactions is the distinction between single-component and multicomponent systems. A system is called a single component system if all phases consist of the same single component, e.g., a water-water vapor system. In a multicomponent system, the components influence each other. Thus, one transport equation is required where the respective reaction term describes the interaction of the components. Homogeneous and heterogencous reactions: An additional classification criterion is the distinction of homogeneous and heterogeneous reactions. A homogeneous reaction takes place within a single phase, whereas in a heterogeneous reaction, components from more than one phases are included. Depending on the number of phases, the mass fraction Xf of component « must be computed anew for each single phase. There- fore, in addition to the multiphase/multicomponent transport equations, the mathematical description requires additional equations of state (for example, Kinzelbach (1987) [123]). 3.5 Transport equation 119 Reaction rate and transport velocity: A third essential criterion is the correlation between the reaction rate and the transport velocity. If the reaction is very fast and reversible, there is always a state of local thermodynamic equilibrium. Such a reaction is described mathematically by an algebraic equation. If the reaction is relatively slow, it must be considered as kinetic, as in the case of an irreversible reaction. Thus, for the mathematical description, kinetics must be accounted for bya differential equation. The mathematical description of equilibrium reactions according to the law of mass action can be found in chemistry textbooks (e.g., Riedel (1985) {199]). The underlying theory is chemical thermodynamics, which, like reac- tion dynamics (quantitative description of the reaction rates), comes from the field of physical chemistry (for example, Aikins (1990) [6]). The applica- tion of physico-chemical concepts to complex reaction processes is described, for example, in Stumm and Morgen (1970) [225] and Schwarzenbach et al. (1993) (219). Local thermodynamic equilibrium: In the case of phase transitions in thermodynamic equilibrium between two ideal mixing phases, the chemical potential of each component 1* must have the same value in each of the phases [14]. The vaporization and dissolution processes of the components in the respective phases are generally described by Raoult’s law [6]. Normally, because of low concentrations of the considered components in the gas phase, the mass transfer is often described by Henry's law. In many cases, this approach is sufficient to describe the multiphase flow and transport processes qualitatively. The relatively low velocities of the phases in natural aquifer systems lead to the assumption of a local thermodynamic equilibrium [9], [38]. Two important exceptions are ~ slow sorption processes (ef. Grathwoh! (1999) [80]) and ~ dissolution of NAPL in residual saturation into the aqueons phase (see Guiguer (1993) [83])1203, Mathematical modeling Furthermore, remediation processes can, for example, result in flow gradients which invalidate the assumption of a thermodynamic equilibrium [176]. If this is the case, each reaction must be considered as a kinetic reaction. Kinetic approach: In the last few years, a wide range of publications have appeared concerning the mathematical description of the kinetics of mass transfer. A good survey can be found in Feenstra and Guiguer (1996) [176]. 3.5.4 Multicomponent transport processes in the gas phase In order to illustrate the multicomponent processes in a phase, on the fol- lowing pages we will investigate in detail a single-phase gas system including three components. We will present the transport processes from a microscopic as well as from a macroscopic point of view. In the following, we will first explain the transport processes occuring on the microscale and then transfer them to the macroscale. The investigations are based on the work of Bachle (1996) [8] 3.5.4.1 Classification of the transport processes. Depending on the ratio of the average pore radius \, and the mean free path length Ay (see Section 3.1.1), the transport processes in the gas phase are divided into two boundary cases and the transition zone in between. For an ideal gas we get: a N= 3.102) "= aap," (3.102) where py is the gas pressure, T' the absolute temperature, o the total collision cross section and k the Boltzmann constant. ‘The following classification will show in which cases the pore gas can be described as a continuum. It does not depend on the scale and applies also at the macroscale. Table 3.1 gives a survey of the description of the different microscale and macroscale transport processes depending on the mean free path length Ay. * This clas: and a macroscale point of view, which differ w.r.t. the question in which cases fication must not be confused with the classification of a microscale the porous medium is described as a continuum. 3.5 Transport equation Table 3.1: Survey of transport. processes and their description at the micro- macroscale transport micro- macro— Process scale scale advection Navier— Darey Stokes Ist boundary case: Ay Ar Fickian D Dom diffusion mixture of Fickian = fekianand | = + py | Dertom Knudsen diff transition zone mixture of Klinkenberg advection and slipflow effect diffusion 2nd boundary case: | Knudsen Dicnua Dicnudpm dp > Ay diffusion (Fickian description) 121 and PoE elelrleeEet*t122 3. Mathematical modeling 3.5.4.2 Microscopic point of view. 3.5.4.8.1 A, First boundary case: Ay %> Ay. If the gas pressure is high enough or if the pore diameter is large enough, so that , > Ay, a collision of the gas molecules with each other is far more probable than a collision of the molecules with the pore wall. The gas within the pores can therefore be considered as a continuum. We can distinguish here between convective transport in viscous flow and diffusive transport; both processes can take place simultaneously. ~ Convective transport (viscous flow): Viscous flow is caused by a pres- sure gradient. If a gas consists of different components, the flow transports all of them at the same velocity v, which is given by the Navier-Stokes equation. The total particle flux is: F=nyv. (3.108) For the flux E* of the -th component, the total particle density n, must be replaced by the particle density n* of component x. = Fickian (or molecular) diffusion: If a gas mixture exhibits a concen- tration gradient of one or more components, this leads to a diffusive flux F% of the respective component from locations of higher to locations of lower concentrations. Here, diffusion means the relative transport of one component with respect to the other components of the gas mixture. This can be illustrated by the introduction of the average molar velocity v as a relative velocity, which is given by v= oetwe, (3.104) where 2% is the mole fraction of component « and w* the average (trans- port) velocity of component «. The diffusive flux of component « is ex- pressed by the relative transport of a component « with respect to the velocity v with Fh = n"(w* —v). (3.105) 3.5 Transport equation 123 The diffusive flux is given by Fick’s first law? F5=-D*Vvns , (3.106) where D® is the Fickian diffusion constant of component * and n, the total particle density. , From equation (3.106), it follows that for a Gas consisting of only one component, there is no diffusion because 2, = 1 = const. If the total Particle density ny is constant, equation (3.106) becomes FD =-D*n, Ver. (3.107) if we use the equality nf = 2f ny. The total flux of component x is given by Pho = FB + nv. (3.108) The second term of equation (3.108) describes the transport of component * at the average molar velocity v, which overlaps the diffusion process. If we add up all components « of equation (3.105), with ny = hry, we get U5 =0, (3.109) bes the total diffusive flux consisting of all components « becomes zero with respect to a system moving at the relative velocity v. For a gas which consists of only two components (this will be termed a binary gas), we have x? =e Py ‘ © #q = 1~ 2; and therefore Vary = —Va2. Prom equations (3.106) and (3.109), it follows for the diffusion constants of both components that 1 . Di =D? for a binary gas (3.110) From equations (3.108) and (3.109) we can calculate the total flux of all components: Fro = > Bquation (3.109) does not imply that there is no resulting total flux Fyey in y= npv. (3.111) the case of diffusion. If we have a purely diffusive process (i.e. no pressure gradient), the average molar velocity v does not necessarily become zero, Tae i Apart from v, the velocity of the center of gravity vs = >, XW" can also be chosen as the relative velocity. In this case, the mass flux is F* = —p,D*V.X*, =~9,) eS124 3. Mathematical modeling and with equation (3.111), the total flux F,,; does not become zero either. Diffusion with a resulting total flux Fyo: is called a one-sided or non- equimolar diffusion. An example is the evaporation of water in a bowl. In the absence of wind, the high concentration of vapor directly above the water surface leads to a diffusive flux of vapor away from the bowl. The diffusing vapor is replaced by a further evaporation of water. This leads to a total flux away from the bowl, which is caused by diffusion (Baehr and Stephan [233]. Diffusion without a resulting total flux is called equimolar diffusion. An example is the diffusion between two containers of two different gases of the same pressure and the same temperature, which are connected with each other (Bachr and Stephan [233)). — Combination of convection and diffusion: If there is a pressure gradi- ent, in addition to diffusion, there is also convection, In a viscous flow sys- tem, all the components are transported at the same velocity vyp. ‘There- fore, in the case of a pressure gradient, the total velocity Vior is Viot = VD +Vps (3.112) where vp is the average molar velocity caused by diffusion (zero for equimo- lar diffusion), Thus, the total flux of the component Ff, results from equa- tion (3.108): Fh, = Fh tnkvp tiv (3.113) = Fin lveco | + F* (3.114) The Fickian diffusion constant depends on the particle density (and therefore, on the pressure). As the particle density increases, gas molecules collide with each other more often and a diffusive transport becomes less possible A gas-kinetic consideration of a binary gas yields [194]: ps = 3¥r_1_ /(eD (3.115) 16 peor 4 where 0} is the total collision cross section, « = M!M?/(M+ + M?) the reduced mass and {? the collision integral. The collision integral denotes the 3.5 Transport equation 125 deviation from the beads model (@ = 1 corresponds to the beads model), However, the results of equation (3.115) are only qualitative since the collision integral 2 is very difficult to estimate, Experimental results are therefore necessary Another approach is given by the following semi-empirical formula after Vargaftsk (1975) [236], which describes the pressure and temperature depen- dence of the Fickian diffusion constant of binary gases: \e pr = pore (LP D FF (F : (3.116) where D® is the measured diffusion constant for T= Ty and py = po, 6 1s a measured constant, and T denotes the temperature in Kelvin. For a model of infinitely many beads, equation (3.115) yields D~ 3, ie. 6 = 1.5. However, the experiinental values for @ are slightly higher for different binary gas mixtures. For water vapor in air, according to Vargaftik (1975) [236], we Bel 0 = 1.8 and D° = 2.13. 10-5m?/s for T = 273.15 K and p = 101300 Pa. 5.5.4.2.2 Computation of the microscopic diffusion constants for three come Ponents. In the case of a gas mixture consisting of water (w), air (a) and contaminant (c) (see Fig. 2.4), the diffusion constants of the three compo- nents can be computed from the respective binary diffusion coefficients in the following manner: DY = (3.117) Do = ae (3.118) where D" diffusion constant of water vapor D® diffusion constant of the contaminant 27 mole fraction of water vapor in the gas phase xe ait mole fraction in the gas phase ae mole fraction of the contaminant in the gas phase Dew binary diffusion constant for water vapor-air D binary diffusion constant for contaminant-water vapor D* binary diffusion constant for air-contaminant.1263. Mathematical modeling If F and F are known, the diffusive flux F of air results from the condi- tion (see eq. (3.109) Fp+PR+F5=0 . (3.119) The computation of the air diffusion constant D* is therefore not necessary. 3.5.4.2.3 B. Second boundary case: Knudsen domain (Ay > d+). For Ay > de (Knudsen domain), collisions of molecules with each other are far less probable than collisions of molecules with the pore wall. The molecules of the pore gas can now be considered as independent particles which interact only with the pore walls. The gas can no longer be described as a continuous fluid, and the laws of viscous flow (Navier-Stokes equation) cease to hold. The distinction of convection and diffusion becomes unimportant. The movement of the single gas molecules is called Knudsen diffusion (also: Knudsen flow). ‘The (diffusive) fluxes of the single components in the Knudsen domain are independent. The particle flux of a component « is given by Frnud = —DicnuaV"4- (3.120) A gas kinetic consideration yields for a pore of radius r [61] Diknud = ary, (3.121) where v = /8kT/7M* is the thermal velocity and M* the molecular mass of the component «. In the Knudsen domain, the thermal movement of the single molecules is only influenced by collisions with the pore wall, therefore Dic nug i8 defined exclusively by the pore geometry and the average thermal velocity of the molecules and does not depend on the pressure. 3.54.24 C. Transition zone: dy % dy. Ie and Ay ate ofthe same order of magnitude, collisions of the molecules with each other, as well as collisions of the molecules with the pore walls must be accounted for. In this transi- tion zone, the transport processes of the first boundary case (convection and diffusion) and the Knudsen flow of the second boundary case overlap each other: 3.5 Transport equation 127 ~ Overlapping of Fickian and Knudsen diffusion: The diffusion constant Df,,, valid for the transition zone, can be found by averaging the two diffusion coefficients D* and Df.,,,y of the boundary cases : : : ~~ Det pe: (3.122) Diy DE” Dicnua Equation (3.122) results from a gas-kinetic approach of the momentum {194], which takes into account the transfer of the momentum from the e-th component to the pore walls, as well as the momentum transferred to other components by collisions. In the case of decreasing pressure, D* in- creases because it is proportional to 1/p, whereas Dfinyq remains constant; the diffusion constant Df), computed with equation (3.122) is therefore increasingly influenced by DE aug The diffusive particle flux is: Fh =-Di,, Vn’. (3.123) — Overlapping of convective and Knudsen flow: In fluids, the Knudsen diffusion can be neglected because of the high par- licle density and the short mean free path length Ay; in the gas phase, however, it can lead to a higher total flux than one would expect for a purely viscous flow. ‘This is called the Klinkenberg effect, The combination of Knudsen diffusion and convection is called slin flow. The term stems from the different boundary conditions needed here (different from the case of purely convective flow since the gas molecules near the pore walls ate nol stationary; they slip along the pore walls at a non-zero velocity). 3.5.4.3 Macroscopic point of view. For a numerical sirmulation, the pro- cesses which have been described up to now on the microscale must be trans- ferred to the macro scale (see Chapter 2). In addition to diffusion and con- vection, the macroscopic description of transport processes must also account for dispersion. For the transport processes in the gas phase, the microscopic distinction of two boundary cases and the transition zone in between still holds. 3.54.3.1 A. First boundary case: d, > dy. In this case, the pore gas can be described as a continuum. In analogy to the microscopic point of view, we distinguish between convection, Fickian diffusion and their combination.128 3. Mathematical modeling — Convective transport (viscous flow) ‘The macroscale convective flux of a gas in a porous medium is given by the generalized Darcy law (see equation (3.49)). ~ Fickian diffusion For the derivation of the macroscopic diffusion constant Dpm of the porous medium, there are several models differing w.r.t. their assumptions (and thus w.r.t. their parameters). They are based on a simplified microscopic structure which requires only a few parameters. The following models can be used for the derivation of macroscopic characteristics: — Dusty gas model: The dusty gas model [194] describes the porous medium as spherical grains with equal radius. There are collisions of the ns of the molecules and the grains. molecules with each other and collis For the derivation of the macroscopic diffusion constant of the porous medium, we assume that the grains do not change in time and space. ‘The model parameters are the radius of the grains and their spatial density within the gas phase. Despite these very simple assumptions, the development of the mathematical model is very complex and will not be investigated here 1 Fig. 3.7: Parallel pore model: simplified description of the porous medium ~ Parallel pore model: Macroscopic diffusion can be described in a sim- ple manner using the mathematical realization of the parallel pore model. According to this model, the entire transport in the porous medium takes place within a number of parallel pores which all have the same size (see Figure 3.7). The macroscopic description of the porous medium is done through porosity and tortuosity. The tortuosity accounts for the non- linear path through the pores which results in a longer path length [p 3.5 Transport equation 129 than the linear distance J (see Fig. 3.7). The number of particles Nt of component « diffusing through the pore can be calculated from: Ant Ip? where Ap is the cross-sectional area of the pore and Ip the length of the pore (as depicted in Figure 3.7). This equation can also be written with the parameters ! and A. If we add the factor (A Ip -12)/(A Ip 2) fo equation (3.124) and consider that ¢ = Vp/V ~ (Aplp)/(Al), this yields: 1)? Ank NS = -pD* (— 2 ‘ (=) oa where A is the cross-sectional area and [ the length of the selected volume clement (Fig. 3.7). Tf we substitute for the tortuosity + = (i), the diffusive particle flux of component « through A becomes Ng = F’Ap = —D"Ap (3.124) FB = ~orps Ss, and the use of Df,, = ¢rD* yields Fi =-D*, on If D5 is the macroscopic diffusion constant of component « in the porous medium for a multiphase system, Dyn also depends on the gas saturation Sy: Df, = $rSyD*. (3.125) ‘The tortnosity itself is a function of the gas saturation and the porosity. ‘The tortuosity increases if the gas saturation or the porosity increase. In this case, more and more pores are filled and fewer soil grains prevent the transport along a straight line in the gas phase. The model of Millington and Quirk (1961) [164] yields: rae sis, (3.126) Ifwe consider equations (3.116), (3.125) and (3.126), for a binary gas we obtain the following diffusion constant Dpm: nye D, g4/3.g10/3 0 Po (z) pm 7 Py \Te) * (3.127)130 3. Mathematical modeling 9.5.4.3.2 B. Second boundary case: Knudsen domain (A > 2,-). In analogy to the Fickian diffusion, the microscopic Knudsen diffusion constant Dicaua can be adapted to a macroscopic consideration by taking into account poros- ity, tortuosity and gas saturation. As we will show later, Knudsen domains are very rare in the subsurface and are located, e.g., in salt formations. Therefore, a derivation of the macroscopic diffusion constant Dipudipm is not necessary here. 3.5.4.3.3 C. Transition zone. The combination of convection and Knudsen flow, described for the microscopic consideration, can be accounted for within the macroscopic description by a permeability which is higher than in the case of a purely viscous flow. Klinkenberg (1941) [124] derives the following pressure dependency of the permeability: K = Ko(1+0/p,), (3.128) where 6 is the Klinkenberg factor which must be determined experimentally and Ko the permeability of the porous medium for an infinitely high gas pressure, If the gas pressure decreases, according to equation (3.128), the permeability of the porous medium seems to increase. This is referred to as the Klinkenberg effect [124]. If the pressure is similar to the atmosphere pressure, this effect occurs only in the case of a soil matrix with pores of very small radius. 3.5.4.3.4 Dispersion. For a microscopic description of the transport of a com- n and diff ion. A complete macro- ponent, it is sufficient to consider conve scopic description, however, must take into account dispersion (see Section 3.5) as a third transport process. The dispersion results from the averaging which is necessary for the transition from the micro~ to the macroscale. Dis- persion is not a real physical transport process. As an example, let us average the particle flow density for a single-phase flow. 3.5 Transport equation 131 At the macroscale, the true distribution of the particle density and the velocity within the control volume (i.e. the REV) could be substituted by average values, The local deviation v’ from the mean velocity ¥ (first cen- tral moment) is used as additional information about the distributions. This additional term results in the dispersion. Therefore, for the entities to be averaged, we get v= vv (3.129) a nk = WF tnt’, (3.130) and the particle flux can be written as PS = n%v—DE,Va" (3.131) (WF + n*'\7 + v’) — DE, V(RF + n*') (3.182) = @Y- Dp, Vn + nv + pt VDE, Vn" nt y? BV-Din, a atv? (3.133 1 y7 3 ya 6 Averaging over the particle flux within the REV leads to the elimination of those terms which contain only one local deviation (i.e. terms 3, 4 and 5), whereas the product of the local deviations (term 6) is preserved: Pe =n. ¥-D*vn* ine. (3.134) Ifthe microscopic distribution is known, this term can be computed explicitly. Since this is not the case, the term is described by the following empirical approach: nv = —DVnF, (3.135) p= [ Dez Dey Dyz Dyy ‘The dispersion tensor D is diagonal if one of the axes of the coordinate system is orientated along the flow direction: _[o 0 p=| } BI: (3.137) where. (3.136)1323. Mathematical modeling ‘The longitudinal dispersion coefficient Dz, which describes the dispersion along the flow, in general is larger by one order of magnitude than the trans- verse dispersion coefficient Dy, which describes the dispersion perpendicular to the flow direction. Both coefficients must be determined experimentally. ‘The dispersion coefficients Dz, and Dr are influenced by the porous medium’s properties, as well as by the flow properties. Therefore, they are written generally in the following way: Di = alv\ (3.138) Dr = erlvl, (3.139) c longitudinal dispersivity and ar the transverse dispersivity. where ay, is 3.5.4.4 Determination of the conditions in the subsurface. Having defined the permeability and its pressure dependence with equation (3.128), we have to decide which one of the three cases described above (first bound- ary case, second boundary case or transition zone) can be applied. If the Klinkenberg effect does not occur, the Knudsen diffusion can be neglected. Massmann (1989) [156] states that, for a pore radius larger than 10-* mm (typical for silt), the effects of the Knudsen diffusion can be omitted. Bachr and Hult (10] have found similar results. They have been able to show that the Klinkenberg effect need only be taken into account for porous media with permeabilities less than 10-19 m? 3.6 Energy equation If, in addition to mechanical forces, thermodynamic entities take part in the energy transformation and preservation, these are taken into account by the first law of thermodynamics. In the following, we will derive the energy equa- tions of fluid and thermo-fluid mechanics in order to describe heat transfer in multiphase systems in porous media. Our main interest is focused on the com- bination of internal energy, enthalpy, conduction and convection, caused by flow and thermal dispersion. ‘The energy balance is derived from the balance over the internal energy U or the specific internal energy (u = 42): ne feac= fucas. (3.140) & & 3.6 Energy equation 133 ‘The first law of thermodynamics is transformed into an energy balance in the form of a power balance: ay, dWo Sa = ba 9 a / (Si “at (3.141) ‘The change over time of the specific internal energy is equal to the sum of the temporal changes of work that cause changes in volume Wy (work that causes a volume dilatation by compression), of the dissipation work Wp (work transformed into heat by dissipation, heat production) and of the work done by heat conduction g. Volume changing work (dWy): ‘The work that causes changes in volume occurs only with fluids where do # const, i.e, fluids that change their density. For de > 0, it is called compression work, whereas for dg < 0, it is called depression work. Instead of depression the term expansion is often used. The mass-related power of the pressure dependent reversible change of density can be formulated in the following way [11] dW Oe aG = fit (va)ndf'= Ii div(vp) ae (3.142) é Dissipation work (diVp): A part of the work done at the surfaces of the fluid element by viscosity forces is transformed into heat (dissipation), The dissipation work represents the heat produced irreversibly by friction. It depends only on the viscosity and on the changes of velocity [230]. ‘The dissipation effects can be neglected because of the very low values of common flow velocities in natural groundwater systems [75]. Supply of energy by heat conduction (dq): If we neglect the heat transfer by radiation, which occurs only at very high temperatures, in addition to heat convection, heat transport: is pos- sible through conduction, The total energy in time supplied by conduction results from the integration of all heat fluxes into and out of the domain G di / a t6~- fendra- | diveac. (3.148) é134 3. Mathematical modeling ¢ is termed the heat flux density resulting from conduction. The heat flux caused by a temperature gradient can be described by Fourier’s law, = —Apm grad T, (3.144) where Apm represents the equivalent heat conductivity of the fluid-filled porous medium We can formulate the heat transport equation for multiphase flow pro- cesses by inserting the last three equations into the basic equation (3.141) and using the Reynolds transport theorem. Additionally, we can assume local thermal equilibrium because of low flow velocities and relatively small grain sizes (cf. Hassanizadeh (1993) [90]): Tmatris = Tyuids = T « (3.145) ‘This yields the following heat transfer equation for a multiphase systern, consisting of a solid phase s plus fluid phases @ with ¢a = ¢ Sa: A(esus(d~ "$<" bp) B=1 yw eatiaSa$) Besta T)= YS f | — + AeataSad) aid term 1 + div {(1— }¥ ¢p)(uses¥as) + ¢SalaVaa} p=1 term 2 + div (1S dy beens) + 68s veaPe) B=1 al term 3 + div {pm gradT}— r | av (3.146) ote ee, term 4 term 5. 3.6 Energy equation 135 Term 1 describes the accumulation term, term 2 the convection, term 3 the surface work, term 4 the conduction and term 5 the sources and sinks. Vv denotes the velocity of the grains. If we assume that the matrix does not change if the pressure changes, in equation (3.146), the terms for the solid phases s can be changed with u= eT into 28 OF 4, 80u OF a ar a (1-4) $v YP bala, tate Pe Fa) = (= Bee SE. (3.147) s Tepresents an average heat capacity of the partially saturated porous medium, which depends on the porosity and the saturation. Furthermore, a temperature gradient can cause a diffusive mass flux. This process is called Soret effect or thermodiffusion (Massmann (1989) {156]). A thermally diffu- sive heat flow can also be caused by a partial pressure gradient. Often, the binary diffusion (see Section 3.5.4) is taken into account in the gas phase. ‘This diffusion process — which is also called Dufour effect — can be formu- lated within the energy equation in the following way (Vargaftik (1975) [236], Walker, Sabey and Hampton (1981) (238)) FR= Dpmhs grad X>. (3.148) ‘The binary diffusive mass flux of the component « is combined with the enthalpy Ag of this component (Emmert (1996) [64}). Applying the product rule and using equation (3.147), we can easily change equation (3.146) into the following formulation of the energy balance for all phases @ : Uta, Pay) = X/ [(2~ eee 4 gta) a= AH(tarQaSa) ot + div {vaba (ta + 2*)} Ba +div (pm grad T} — v4] (3.149)136 3. Mathematical modeling tq denotes a heat source and sink term and hg represents the specific en- thalpy of the fluid phase a. It consists of the specific internal energy uw and the volume changing work (&). The specific enthalpy is an intensive state variable. It is a function of the thermal state variables T and p and is there- fore documented for a large number of fluids. The energy equation represents a partial differential equation of the parabolic type. 3.7 Multiphase/multicomponent system In this section, we will discuss the basic elements of the mathematical descrip- tion of multiphase/multicomponent processes in porous media, This formu- lation is the basis for the description of strongly coupled transport. processes in the vicinity of a contamination zone. In contrast to the formulation in Sections 3.5 and 3.6, we will not consider flow and transport equations sepa- rately. Instead, we will write one balance equation per component. Therefore, it is not necessary to take into account the mass transfer terms for the phase transitions of the components from one phase into another by dissolution, va- porization or condensation; they are included in the formulation, The mass balance equation for component « with respect to phase a is pMea¥aSe) - x div (¢avaX% +w*} —r} dV =0, (3.150) where r represents the source and sink term with respect to the compo- nent. On the following pages, we will discuss a three-phase system with three components (Figures 2.4 and 3.8). The component air (a) represents a pseudo-component, with averaged fluid properties without accounting for the fractions of the different components (N2, Oz, ete.). The organic compo- nent (¢) is a volatile, only slightly soluble chemical substance, representing a typical petroleum or halogenated hydrocarbon. The three components can occur in each of the three phases in different proportions. We assume local thermodynamic equilibrium. For a non-isothermal three-phase system — following the discussion in Section 3.1.5 — we select the pressure of the water phase, the saturation of the gas phase, the organic component mass fraction and the temperature as 3.7 Multiphase/multicomponent system 137 GAS PHASE_} WATER PHASE _] main component: — | organic organic compound compound i} multiphase - multicomponent ' system main ‘component: organic compound NAPL PHASE } Fig. 3.8: Multiphase/multicomponent system primary variables. In a control volume where all the phases are present, we obtain the following system of coupled, strongly nonlinear partial differential equations for the components:138 3. Mathematical modeling Component 1: water (w) a w w Leo(Pws Sa XesT) = Zz [P(euXee Su + Oo Xn'Sn + oy X7’5y)] + div (ow XU Vw + OnXq Vn + Og Xj’ Vy) div [Dp 1@v grad XY + Doin non grad XY pmyn +DPin,g 9 Brad Xy] — ry = 0 (3.151) Component 2: organic component (c) a < < e LelPuy Sy XivT) = az [P(OuXs Su + OnXnSn + ey XG So)] +div (QwXVw + OnX$vn + Og X$vy) —div [D§n2v Brad XG + Din n dn grad Xy, +Dé, mg 0p Brad X°] — re = 0 (3.152) Component 3: air (a) 0 a a Lalu Sy XirT) = 5 [PeuXSSu + enXeSn + 06X459)] + div (ow XSVy + OnX8Vn + 09 X8Vy) — div [D%,, 20 grad X$ + D4, nen grad XZ » (8.153) +Domng 29 grad x3) - where the Darcy velocities of the phases are given by Vo = FER aad ro = 008) ,¢=9,w,n According to equations (3.81) and (3.82), the following constraints hold: Su + Sn + Sy = XY4XE4XS=1 fora=w,ng Pn = Pu + B Penw(Sw) + (1 — 8) Penw(Sw = 1) Pg = Pn + BPegn(Sn) + (1 — 8) {Pegw(Sw) = Penw(Sw = 1)}(3.154) where must be formulated depending on Sp, f= min (#) (3.155) 3.7 Multiphase/multicomponent system 139 and the heat transfer is written as follows: a Leen SeXED= ff Fta-d)act é +4 (Qwtlw Sw + OntinSn + gttySy)] + div [owhwVw + OnhnVn + eg hgvg] ~ div [dpm gradT +...) -rg} dG =0. (3.156) Additionally, we must formulate equations of state which describe the coof: ficients of the transport equation as a function of the primary variables. In Chapter 2, we discussed the necessary relations. A list of possible variable secondary parameters, along with their dependence on the primary variables, is given in Table 3.7 (Falta (1990) (120]). The dependence of the secondary variables on specific primary variables may change under different. phase con- ditions due to the switching of the primary variables. In Table 3.7, we assume that the pressure used as a primary variable is the gas phase pressure, There. fore, it is not necessary to compute a gas phase capillary pressure. Furthermore, the boundary conditions, derived in Section 3.4.4, must be included in the mathematical formulation. Of course, combinations of variables other than those shown in this chapter can be chosen140 3, Mathematical modeling ‘Table 3.2: Secondary variables and functional dependence [120] 4. Numerical mo deling phase parameter me aqueous NAPL saturation 5o(8u) = Sn(5, Su) relative permeability Irg(So; Sw) Krw(Sv) | brn (Sg Sw) viscosity Hy(P,X5,T) | u(P,T) Hu(P,T) density eo P.X5T) | a P.T) @P,T) specific enthalpy hg(P,XGT) | hu(P.T) hu(P,T) capillary pressure - Pegw(Sy Su) | Pearl Sa, Sw) air mass fraction 2UPXHT) | oS(PXpT) | 2n(P,Xp,7) 4.1 Classification water mass fraction BHPXT) | 28(P XT) | HRP XT) chemical mass fraction 25(P,X5,T) | su(P,.XGT) | 2n(PXp.7) 4.1.1 Problem and special solution methods water molecular diffusivity DG(P,X5,T) ~ ~ chemical molecular diffusivity | D3(P,X5,7) = - In almost all cases, the solution of the balance equations derived in Chapter 3 tortuosity Tal 55, Su) rR = cannot be achieved without the use of numerical methods. ‘The boundary and eal fey on MSe. S07) initial conditions of the partial differential equations specify the problem, ermal conduc Here, computing means taking care of different tasks set by the solution of Partial differential equations in general, and arising from the special proper- ties of nonlinear coupled balance equations in particular. These properties result in certain requirements the numerical methods must meet which do not occur in other physical and engineering problems. This necessitates the development of numerical methods for multiphase flow and transport processes. The balance equations represent a system of cou- pled, nonlinear partial differential equations. The nonlinear convective terms require special attention, especially for discretization and linearization. A conservative discretization is necessary to avoid artificial sources of mass or heat within the considered domain. Furthermore, the discretization method should yield physically correct solutions, particularly at interfaces of soil het- erogencity. The numerical schemes (Fig. 4.1) are evaluated on the basis of their performance concerning the special qualities of the problems which have to be solved (heterogeneities, for example). Besides, they must also be eval- uated with respect to numerical bench~marks like stability, convergence and accuracy of the scheme, and with respect to computation time. In general, various mathematical-physical formulations can be derived for the same physical problem. They account for specific aspects of the problem in different ways and yield systems of equations which have different properties142 4, Numerical modeling physical mathematical numerical solver limitations problem problem scheme time dependent ; time dependent discretization ODE in time ; problem, equations in time < ont Ma +Fu +f and space ‘implicit ¢ {At is limited stationary equations discretization irect method stiffness matrix of equations @ needs diagonal stationary linear in space { direct solution of the problem x “nonlinearities” dominance euro 2 discretization nonlinea | wonlinear NG. of equations {iterative method acceleration in space = = e ® of rate of i @ rative solution of the! convergence + linearization ¥ *nontinearities’ Fig. 4.1: Structure of numerical modeling [105] and dimensions. The application of the pressure-saturation formulation, for example, is of decisive advantage; if the capillary pressure-saturation gradient is very small, this has no effects on the mathematical-physical modeling (see Section 3.3.2) A method’s stability generally depends on the problem in question, but it should be guaranteed for as wide a range of Peclet (Pe) numbers as possible. Stability can always be achieved at the expense of the method’s accuracy with the help of sometimes drastic stabilizing measures. For example, we can avoid instabilities by adding artificial diffusion terms. With respect to the simulation of complex hydrosystems, stability and the correct physical interpretation should be given more importance than the method’s accuracy (see Ch. 5). A method’s rate of convergence depends on several factors: the problem’s complexity, the numerical discretization of the solution domain (for example, the ratio between element edge lengths), the numerical discretization of the differential equati ns, which affects the structure of the system of equations to be solved, the linearization of this system of equations and the choice of the 4.1 Classification 143 solution algorithm. A discretization scheme of higher order or a refinement of the numerical grid can usually provide more accuracy. The accuracy of a numerical method is strongly influenced by the way in which the boundary conditions and, above all, the transition conditions between different geo- logical zones or zones with rapidly changing flow conditions are taken into account. On the basis of the two classical numerical methods — finite difference method ~ finite element method, Simulation programs have been developed in recent years for the approxi- mation of the coupled balance equations w.r.t. porous media, Because of an carly application to problems of the oil producing industry, the main interest lay on the finite difference formulation. In this case, the interaction between capillary and gravitational forces is not of primary importance In Fig. 4.2, we can seo the steps which must be taken from the selection of the mathematical inodel to the spatial discretization on the one hand, and to the discretization of the differential equation on the other hand. The indi- Vidual steps must be coordinated in such a way that the flow and transport Processes in question are approximated correctly.144 4, Numerical modeling selection of the mathematical model, eB. + pressure - saturation formulation + multiphase - multicomponent models discretization of the discretization in space differential equation method FE { selection of solution algorithm analysis of the numerical stability error estimate method Fig. 4.2: Development of a numerical solution method 4.1 Classification 145 4.1.2 Fundamentals of discretization It is the objective of the discretization of differential equations to replace differential terms by algebraic terms. The discretization methods presented in this chapter are used mainly in conjunction with finite clement methods, but they can analogously be applied with finite volume methods, too. The approximation of the discrete nodal values, as well as of the gradients at the surfaces of finite control volumes, requires correlations which not only meet the demand of the differential equations’ physical character, but also lead to differential equations with special favorable properties (e.g., monotonic solution behavior). ‘The discretization used for the simulation must be consistent (with the analytical problem), which means that the local truncation error tends to zero for diminishing spatial and temporal discretization sizes. Furthermore, the numerical method must be stable, .e. small perturbations do not grow and the solution does not diverge, An example for a conditionally stable method is the Standard Galerkin method or the central difference method for the discretization of the one-dimensional Buckley-Leverett problem (sce Aziz and Setiari (1979) [7] and Helmig (1993) [94]). This subject will be discussed in detail in Chapter 5. Additionally, the method must be convergent, i.e. the solution resulting from the discretization method has to converge toward the solution of the dif- ferential equation as the discretization step sizes h and At tend to zero, The Laz equivalence theorem for linear differential equations states that stability is necessary and sufficient, for convergence if the discretization is consistent. Apart from the properties listed above, a discretization method should have some additional characteristics in order to guarantee that the flow and trans- port properties of the differential equation to be discretized stay unchanged ~ Boundedness principle (monotonic solution behavior) This principle states that the value of a nodal variable has to lie between the neighboring discrete nodal values. This holds strictly only for balance equations without source and sink terms, If the boundedness principle is violated, this can cause an over~ or undershooting of the solution (non monotonic solution behavior). If it is satisfied, the solution behavior is146 4. Numerical modeling u —— monotonic solution ‘non-monotonic solution, Fig. 4.3: Monotonic and non-monotonic behavior of a numerical solution monotonic (see Fig. 4.3). In Chapter 5, we will study four different dis- cretization methods with respect to their monotonic solution behavior. Conservative discretization ‘The conservative discretization is a crucial aspect of the balancing of flow and transport processes, A method is conservative if the temporal change of the flux term F(u) in the investigation domain equals the fluxes across the respective boundaries. In the following chapter, we will compare two different strategies in order to demonstrate that, with respect to a conser- vative formulation, it is necessary to interlink the mathematical modeling and the discretization method. ~ Transport properties If the transport is purely convective, a discontinuity such as a sharp front is transported along the streamline, i.e. exclusively downstream. When discretizing the convective flux term, the integrity of the discontinuity must be maintained. If the Standard Galerkin method or the central difference method is applied, this transport property is not represented correctly (237). of solving the system In addition, several errors occur during the pro‘ of equations. These errors, which affect the accuracy of the computed numer- ical solution, are truncation errors, discretization errors and round-off errors 4.1 Classification 147 Schénung(1990) [208] or Hirsch (1990) [106], for example, discuss in detail how to avoid these errors, as well as the specific qualities of various solution methods. In the next sections, the necessary preconditions for the numerical simu- lation of multiphase processes in porous media in general, and in highly het erogeneous porous media in particular, will be described. Specific problems concerning the discretization of multiphase flow processes will be discussed ‘These processes represent, some of the most complex mathematical-numerical problems in this area 4.1.3 Conservative discretization A discretization method is conservative if the change of the considered func- tion F = v e+ w equals the convective flux Fx and diffusive flux Fp of F into the investigation domain G minus the flux out of the domain plus the source and sink terms. Next, we will examine the cases in which a dis- cretization method is conservative for patch volumes, The general form of the multiphase flow equation with ¢ replaced by w is given by a. Rit divFQu)=a . (4.1) The integral form of this equation is 2 was f FW -nar= [qac 3 (4.2) at ia & & ‘The key interest in investigating the conservative discretization is the flux term, which is represented by the surface integral in equation (4.2), because the time dependence of w in the investigation domain is influenced only by the values of the flux across the boundaries of G and by source/sink terms inside of domain G. Let domain G be subdivided into three subdomains G1, G2 and G3 with the balance equations formulated with respect to these subdomains, A subdivision of domain G,, as it is depicted in Figure 4.4, yields the following three equations: cd uac f F(u)-ndr fac at ABCA a1484. Numerical modeling 5 [uses f F(u)-ndP = fac ot [DEBD G2 ~ G2 Zs ud f F(u)-ndf = faa. (43) 4 AEDA 4 Fig. 4.4: Subdivision of domain @ Figure 4.4 shows that, when summing up the surface integrals of the three subdomains, the sur over the inner surface integrals for each interface between subdomains vanishes. For example, for the interface between G2 and G3, we get -$ F(u) nar. (4.4) DE For the numerical discretization method to be (locally) conservative with respect to the given partition of the domain, this important condition must be satisfied for the flux term. For a method which is not conservative, the numerical flux may produce non-physical sources or sinks. As an illustration of the conservative formulation, we will now discretize the one-dimensional form of equation (4.1) ou , Of a Oe = 7 where f denotes the «component of the flux vector F(u). The application (45) of a central difference formulation to the spatial derivative in equation (4.5) yields the following discretized equation for node i 4.1 Classification 149 Our, fie ~firap _ a tae (48) The same discretization formulated for nodes i~1 and i +1 is given by Auie Sissy = fesare Z As = G41, (4.7) Ouj-1 ) fi-aya~ fi-ay2 ot OO (4.8) ‘The summation of these three cquations results in the following equation 8 (aia + us + U4) + fissya ~ fi ot 3 3Ax 1 = 3(-1tai tain). (4.9) 32 eG no ins t t 1 1 A a B —__—___ Fig. 4.5: One-dimensional spatial discretization The inner flux terms are eliminated (see Fig. 4.5). Replacing the node values by average values for cell AB (Pig. 4.5) and the discretization length Av by Az’, the length of cell AB, gives ous +2 oh ‘The formulation of equation (4.10) corresponds to a direct discretization wat, cell AB. There are no additional numerical flux terms introduced. Thus, the discretization is consistent. =4aB (4.10) On the basis of the equations described in Section 3.4, we will now inves- tigate the following equation: Ou ou ae tas = 4 (4.11) Setting a(u) = £ and using the equality $f = £ 2 yields equation (4.5). Both formulations (eq. (4.5) and eq. (4.11)) describe a nonlinear flux and150 4, Numerical modeling are mathematically identical. But they may be discretized in different ways. We apply a central difference (O(h?)) to the spatial differential operator, analogously to the discretization of equation (4.5) Guz | (uitiya — tinaya) 4.12 ot ag (4.12) Let a; have the form 4 = (ai4a/2 + O-1)2)/2 (4.13) If we also choose this formulation for nodes i— 1 and i+1 and sum up the corresponding terms for cell AB, we get the following discrete balance equation: 8 (unr tu =e) % 3 Mi49/2~ Ui-3/2_ Gi-a + Gi + Git +(diga/a + 1-3/2) 3 Ui4d1/2 — Ui-a/2 7 yee . (4.14) ‘The left hand side of equation (4.14) corresponds to a direct application of the discretization scheme (equations (4.12) and (4.13) to equation (4.11) with respect to cell AB. Equations (4.12) and (4.13) represent an example of a non-conservative formulation. This discretization leads to source and sink terms — represented by the right hand side. The numerical source terms occuring in a continuous flow process are of the same order as the terms found through a truncation error analysis. If we insert these error terms (defect terms), this results in a conservative formulation (see Donea (1984) [56], Gartner (1987) [76]). Detailed analysis of numerical schemes has shown that, especially on unstructured grids and for problems where large gradients occur, the non-conservative formulation gives less accurate results. If the flow processes are discontinuous, for example the Buckley-Leverett problem, the numerical source terms can lead to large errors especially at shock fronts (see Ch. 5). As carly as 1954, Laz was able to show that, for an approximation 4.1 Classification 151 of the correct shock front (for example the Rankine-Hugoniot condition for the Buckley-Leverett problem), it is necessary to use the discrete form of the conservative formulation. 4.1.3.1 General form of the conservative discretization. A discretiza- tion is conservative if the corresponding method can be expressed in conscr- vative form, i.e. in the following way: roan f= ft uy uty Seay2~ Seay at aH (4.15) where f* is the numerical flux function, a function of k-+/ arguments having the form Figaya = SL (uinbgty oe tigi) - (4.16) ‘This numerical scheme (equations (4.15) and (4.16)) is consistent with the conservation law (4.5) if f* is reduced to the real flux f in the case of a %, it holds that constant flux. In other words, for u(x,t) LG. 5D=f@ . (4.17) One consequence of this is that a method of the form (4.15) satisfying (4.17) has a consistent and conservative discretization. The significance of these two properties can be demonstrated with the theorem of Laz and Wendroff (1960) (140) Theorem 4.1.1. If the solution u" for the discretized equation (4.15) with f* satisfying (4.17) converges uniformly toward a function u(x,t) as Ar, Al — 0, u(x,t) ts @ weak solution of the partial differential equation (4.5). This theorem guarantees that the mass balance at a discontinuity (for example at a shock front) is satisfied if the numerical solution converges toward the exact solution + Rankine-Hugoniol condition. A comparison of the Rankine-Hugoniot condition derived in Section 4.4 with the weak form of the multiphase flow equation (assumption: test function W = 1) shows that the weak form represents the integral form of the continuity condition152 4, Numerical modeling 4.1.4 Weighted residual method Variation principles deal with the problem of finding one (or more) functions from a given set of functions in such a way that a given integral (functional), dependent on the choice of these functions, is at an extremum. With respect to the description of multiphase processes in porous media, there is no extremal principle. Therefore, we will use the weighted residual method here. The sidual method is derived directly from the governing differential weighted equations and therefore has a general applicability. This method has become more and more important in recent years because it allows the development of different systems of equations for the solution of a problem by choosing various test functions. In general, the method can be described in the following way: We are looking for the solution u of a boundary value problem (BVP) inG (u-u€U,re€B). (4.18) L(u) := div E(u) — We will now approximate function u with the help of appropriate basis functions No, Ny, ..., Np analogously to the approximation by Ritz in the form t= M+ > ani, (4.19) = where No satisfies eventual inhomogencous boundary conditions and the re- maining functions Nj satisfy the homogeneous boundary conditions. Thus, 4 satisfies the boundary conditions for any choice of cj. If we replace u by its approximation i in equation (4.18) (in general, L(d) cannot be made zero over the entire domain G), we denote the resulting non-zero residual or defect by e: L(t) := div F(a) — (4.20) ‘Therefore, this residual ¢ is minimized within the domain w.r.t. an appro- priate norm, which is what the weighted residual method does by finding the coefficients ¢; for which the integral [meaato G=1,2,...,0 (4.21) @ 4.1 Classification 153 becomes zero. Wi,...,Wp, are specified test functions. It is obvious that the quality of the solution not only depends on the choice of approximation polynomials, but also on the choice of weighting functions (test functions) because they affect the error distribution [104]. An important step is the application of Green’s integral theorem to the terms of second order in equation (4.21): -f gradW F ydc+ fw Ran ar [wrac=o. (4.22) é ae é Equation (4.22) is the mathematical formulation of the weighted residual method for BVP (4.18) and is known as the weak formulation. It serves as the basis for the development of conservative discretization techniques The general form of the weighted residual method does not specify the discretization. The coefficients c; introduced in equation (4.19) are general Parameters and not necessarily nodal values. ‘The weighting or test functions W; are chosen in such a way that they are non-zero only over a connected subdomain of domain G. Moreover, they must satisfy J, W; = 1 in @ and they must be linearly independent. Thus, the defect terms are considered over subdomains ~finite elements and finite volumes of the solution domain, ‘Phe solution domain is partitioned into elements by a grid. Together with the initial and boundary conditions, the resulting equations form a linear system of equations with unknown parameters c;. By the application of the finite element or finite volume method, the differential equation for a stationary problem can be reduced to an algebraic system of equations for discrete nodal values. If we have a transient problem, e.g., a multiphase processe, we get a system of ordinary differential equations which must still be discretized appropriately with respect to time. ‘The choice of the weighting functions (test functions) W; leads to various approximation methods. The five most important ones are listed in ‘Table 4.1 For the finite element method, the Galerkin and Petrov-Galerkin methods and the method of least squares are the most powerful methods (see Chung (1983) (41]). The Standard Galerkin method, also called the Bubnov-Galerkin method, is characterized by the same choice of coordinate/basis functions N; and test functions W;. The Petrov-Galerkin methods are defined in more1544. Numerical modeling Table 4.1: Approximation methods and their choice as weighting/test functions approximation method weighting functions Standard Galerkin or Bubnov-Galerkin | Wi = Ni Wi=NitoF , Petrov- Galerkin F is a quadr./cubic polynomial and @ an upwind coefficient subdomain collocation 1 if 2 € Bj (see Fig. 4.10) 0 _ otherwise Hlocati W; 1 if i point collocation % \ ee Woo, Buy method of least squares : : j v is a positive function general terms. This allows, for example, the construction of upwind schemes (Section 4.5.7) which are important for convection—dispersion processes. Like the Galerkin methods, the method of least squares (see Mikhlin (1964) [162]) needs no variation principle. This method uses the residual itself as the weighting function and minimizes the scalar product (squared error norm) for each discrete nodal value. In general, this leads to better convergence properties than the Galerkin methods. However, it has the dis- advantage that we need interpolation functions of higher order even if the physical conditions can be adequately described by linear functions or lower order functions. Therefore, we concentrate our considerations about the finite element formulation on the Galerkin and Petrov-Galerkin methods which, in many cases (see Huyakorn and Pinder (1983) [113], Helmig (1993) [04]), have turned out to be the most appropriate for the class of problems considered in this book Apart from finite element methods, finite volume methods are also ap- plicable to these problems. Using the subdomain collocation method, we will now show and discuss the common features of the Galerkin finite element formulation and the finite volume formulation. 4.2 Finite element and finite volume methods 155 4.2 Finite element and finite volume methods In this section, we will illustrate and discuss common features and differences of the finite element and the finite volume approach. At first glance, these two methods scem to be quite different, We will show, however, that both methods evolve from the weighted residual approach and their only difference lies in the choice of the weighting functions, Historically, finite element methods were developed for the solution of problems arising in structural mechanics (see, e.g., Bathe (1986) [18] or Zienkicwicz (1971) (250]). In this field, there is a wide range of applications. The finite volume methods, on the other hand, primarily come from the field of fluid mechanics (Hirsch (1988) [105}). At the moment, increasingly more ideas which were originally developed for the finite volume methods (finite difference methods) are being adapted and analogously employed for the finite element methods. Figure 4.6 (a) shows the one-dimensional dis- cretization of the Standard Galerkin method with the usual (piecewise lin- ear) C° finite element polynomial basis functions. The weighting/test func- tions and basis functions are selected from the same function space, ie. Wi = Ni, i= 1,...,N. Basis and weighting functions of the subdomain collocation method are depicted in (b). The weighting functions are charac- teristic functions of subdomains — the control volumes. In contrast to the method mentioned before, the point collocation method has weighting func- Hons which correspond to Dirac distributions at nodes (see Fig. 4.6 (¢)). 4.2.1 Spatial discretization The spatial discretization process with respect to the finite element/finite volume method subdivides set G of spatial points y in ne subsets G? C G: G= 0 Co. (4.28) Pa Figure 4.7 shows a subdivision of a (rectangular) set Ginn, subsets G° CG — the finite elements — in the Euclidian vector space (7%), For multiphase problems in porous media, we will use the standard isoparametric concept to approximate the coordinate field X, the unknowns156 4, Numerical modeling (a) Standard Galerkin method basis function 1.0 and ‘weighting function i- i i+ ¥ atement e element e+ 1 (b) subdomain collocation method ‘weighting function 5]. as ton [9a isl i clement element e +1 (c) point collocation method weighting function element clement ¢+1 Fig. 4.6: Different weighting functions uy of the first phase, and the unknowns uy (W = 2,-..;Tlpnes) of the re- maining phases by basis functions. ‘These basis functions possess degrees of freedom identified by discrete node coordinates and the unknown node values (primary variables). Using the basis functions N; with respect to the i-th node of an element, we get the following approximation of the process vectors (X,u1, ta, ---, Unyras) ab X © G* (see Fig. 4.7): 4.2 Finite clement and finite volume methods 157 \E TT y ac xEecG Fig. 4.7: Partition of the (two-dimensional) solution domain G in finite elements My) = ‘ ay) = < (4.24) BO) = Saye) 0 =2,3,...smpnee Index h denotes a characteristic density of the discretization (e.g., the mesh size for a rectangular grid) by fi e elements/finite volumes and symbolizes the transition from the infinite, continuous solution space to a finite dimen- sional, discrete, algebraic solution space, The values denoted by * represent the diserete nodal values. The nphas degrees of freedom (unknowns) at node i can be written in vector form in the following way: as : < (4.25) thn phat ‘The Meno linearly independent basis functions Nj are chosen in such a way that the discrete nodal values represent the corresponding values of the ap- proximation solution at these specific points and, at the same time, satisfy the boundary conditions.158 4. Num ‘al modeling All secondary variables which depend on the primary variables (i.e. the nodal values tia ,1 < @ < npnas), for example the relative permeability kra, the density @a(Pa,Tx), the viscosity j1a(pa,T») and the capillary pressure Pcq, are also defined at nodes. The interpolation function N; is not defined yet. ‘This leaves us a certain freedom to test different approximation states which seem appropriate. Above all, it is our objective here to guarantee the convergence to the exact solution and to take into account the coupled flow and transport behavior at discontinuities in a physically correet way. ‘The basis functions N; are chosen in such a way that they satisfy La grange’s interpolation condition 1 ifise 0 otherwise Ni(e) = bie -{ 4.2.2 Choice of element types The presence of various types of complex geological structures (e.g., rock matrix, faults, fractures, and flow channels) sometimes necessitates the com- bination of finite clements/volumes of different dimensions. Furthermore, the finite elements/volumes must be able to describe problems arising from the multiphase processes in an accurate fashion. Experience shows ([245], [131]) that, for the modeling of flow and trans- port processes in porous media, the following finite elements are the most appropriate ones: ~ isoparametric tetrahedron and hexahedron elements; in a three-dimensional model, they are used for the representation of a rock matrix; — plane isoparametric triangular and quadrangular elements; in a three-dimensional model, they are used for the two-dimensional repre- sentation of heterogeneities like fractures and in a two-dimensional model, for the representation of a rock matrix; - line elements; in a three-dimensional model, they are used for the modeling of distinct flow channels or boreholes and in a two-dimensional model for the approx- imation of fractures. 4.2 Finite element and finite volume methods 159 In the general case, the (multilinear) basis functions for a reference ele- ment ([-1, +1] x [-1, +1] x [-1,-+1] in the 3D case) ean be formulated by (1) Nurs.) = 55 (14rd) (1+ 94s) (t4de), ro4...,2, where j is the space dimension and coefficients r,ed,xf © {-1,41}. For the 2D-case, t is zero, for the 1D-case, we have additionally s}. The discrete approximation of geological structures requires the possibility to couple the different element types in any way (see Fig. 4.8), For a continuous approx- 1D > 2D “AN Fig. 4.8: Selection of 1D, 2D and 3D elements imation solution of the finite element formulation with arbitrary coupling, the basis functions of two neighboring elements must be identical at their common boundary. This can be achieved simply by the use of a (multi)linear approach. If, in addition to that, each element at node i has the same un- Known value uj, the condition of C°-continuity is satisfied. Furthermore, if Sources and sinks are taken into account, the balance of the volumetric, mass and heat flow must become zero by Netem Meno SOS f Woes eaves) mar esi ist f @=1,...,Mphas, (4.27) where I’, is the boundary of element ¢ and i may denote a node of elements 4,bed,... as depicted in Figure 4.9. This figure shows a possible arrange- ment of finite elements of different dimensions at one node. The conditions which the test functions must satisfy have been discussed in detail by Gartner160 4, Numerical modeling Fig. 4.9: An arrangement of various elements at one node (1987) (76]. ‘These considerations show that, at boundaries of 2D and 3D el ements, elements of a lower dimension can be inserted. These elements are dir heat flows at each node. In a model, we may use the above indicated combi- ctly taken into account w.r.t. the balance of the volumetric, mass and nations of element types and the elements may have any spatial orientation. This technique enables us to model complex geological structures [249] 4.2.3. Galerkin finite element method Using the general balance equation (4.1) and F(u) = vu Me div (vu)-r=0 inG (4.28) and the initial and boundary conditions w.r.t. the domain G and the bound- ary [= 'p UD, we obtain u(z, 0) = wo(e) fort=0 ceG u(x,t) = up(z,t) fort>0 2€Ip F(u)-n=F, fort>0 vély. (4.29) Setting W = 0 along Ip and applying Gauss’ integral theorem, we get the weak form of the partial differential equation (4.28), where 4.2 Finite element and finite volume methods 161 [ws aG~ f grad W (v1) ao [wien mar= fwrac é é ty é (4.30) Equation (4.30) is used as the basis equation for the derivation of the finite element method, as well as for the finite volume method With the basis functions Nj, the approximation of u is ts Van; (4.31) 7 The discretized equation can be formulated with the Standard Galerkin Fig. 4.10: Sketch of a finite element grid method (W; = N;) as follows: di “ 7 [rn dG - De [ve graaniny dG q G i G + f Gs -m ar - | raazo, (4.32) iy & where Fn is the discretized approximation of F,, and term r is replaced by its discrete value rj at node i, The matrix M = (Mjj) of the time dependent terms where162 4, Numerical modeling My = [x Nj dG (4.33) é is called the (consistent) mass matrix. The matrix including the flux terms is called the coefficient matrix A = (Ajj) where Ag = -fv gradN; Nj. (4.34) é The matrix form of equation (4.32) is then dai i) a M [ i | +A f where R. is the vector comprising Neumann boundary flux terms and source (4.35) terms inside of domain G. Studies by Neumann et al. (1974) [170] for nonlinear problems have shown that the application of a lumped mass matrix has considerable compu- tational advantages. Applying a Petrou-Galerkin formulation, Pinder et al. (1977) 185] were able to obtain not only acceptable, but also better results than by the use of a consistent mass matrix. If we apply the Petrov-Galerkin method, a rigorous method for the diagonalization of the mass matrix is the introduction of orthogonal interpolation functions (see Helmig (1993) [94]). In the global algorithm presented here, the diagonal form of the mass matrix is achieved by adding up all row entries to the diagonal value, i.c. Mi? = 655 SO Man (4.36) c ‘The diagonal coefficients of this lumped matrix then correspond to Myr = | NidGaV (4.37) G This technique can be interpreted as a restriction of the grid’s storage prop- s to the node points [94]. Using equations (4.32), (4.33), (4.34) and (4.37), we can write the discrete form (w.r.t. space) of the weakly formulated balance equation (4.30) da . = Tt Aat + f MBs mar—ny=o . (4.38) ty Vi It has properties similar to the finite volume method and, from now on, will be referred to as the control volume finite element method (CVFEM) (cf. Forsyth (1991) (73]). 4.2 Finite clement and finite volume methods 163 4.2.4 Subdomain collocation — finite volume method Both collocation methods (subdomain and point collocation) depend on the basis equation (4.30). If we use the subdomain collocation method and choose for each node i a control volume B; with corners at element edge midpoints and at the element’s centroids — as illustrated in Pig. 4.10 —, and use weighting functions 1 if~eB; 0. otherwise (4.39) Wi(2) = xn,(e) = { as defined in Table 4.1, we can formulate equation (4.30) as follows: dit - Lf aMaGt+y / anyvmdrs f xp, (Bn) dP 1G ; OB\r Tn = [xe nd@ . (4.40) & This discretized equation can be written as a ; - x fs G+ ST a [| ven; ars [ xs, @a-n) dP ri|Bil i B, R 4 epAr Ty (4.41) where |;| is the area of control volume B; Here, the mass and coefficient matrices are given by ity = fm, ac (4.42) Z and venNjdr . (4.43) OB \r ‘The discretization in space results in a system of ordinary differential equa- tions for transient processes and can be written in matrix form a R. (4.44) _ [dit / M [2] +A [i] The mass conservation in integral form for a finite element/finite volume is formulated by equation (4.41) and thus represents the basis equation of the finite volume method. The integrals can either be defined on the basis of an isoparametric concept or they can be approximated directly at the164 4, Numerical modeling control volume interfaces. If we apply, for example, the midpoint rule for the evaluation of the integrals in equation (4.38) (FE-formulation) and equation (4.41) (FV-formulation), both methods yield the same discretization. The following investigations will be based on the control volume finite element discretization. 4.2.5 Time discretization 4.2.5.1 Fundamental remarks. The instationary balance equations are parabolic in time, i.e. the solution at a specific time #"*! only depends on the state at a former time t”—* with k > 0. Therefore, we can apply a solution method which steps forward in time In general, there are two possible approaches for the solution of time dependent problems. The first approach involves the use of space-time finite elements, which are interpolation functions varying in space and time, so that the time derivative of the approximated quantity @ at a node ¢ is given by: Oa;(x,t) A(t Ne(w,t)) _ _ ONi(w,t) a ae? where id are the nodal values in the space-time domain. Figure 4.1] shows pos- (4.45) sible space-time finite element discretizations. A disadvantage of this method is the large size of the linear system of equations associated with spac finite elements [111] The second approach, which is commonly used, is the semi-discrete method. Here, a finite clement discretization is used for the space and a fi- nite difference scheme for the time discretization. In the spatially discretized equations, the differential operators with respect to time are replaced by fi- nite difference operators. This yields the following approximation for a node i Gti(z,t) _ O(ai(t) Ni(a)) _ Att) yy “ ; 3 a at = Nil) ar M2), (4-46) where At is the discretization step size in time. By replacing the differential quotient with a difference quotient, we get a linear relation between the known initial (or current) state and the solution at the next time level 4.2 Finite clement and finite volume methods 165 time level is defined: time level is arbitrary 4 t tf - > constant in space x constant in space x cf if = > moving mesh x moving mesh x if tf x discontinuous in space arbitrary in space and time Fig. 4.11: Possible space-time finite elements (Cirpka (1996) [42}) uP (2, yz (e,y,z,t") , n=0,1,2,3,... (4.47) for differential equations of first order in time. We assume a constant process velocity in time At” := i"+! — 4". Depending on the time ¢ at which the remaining terms are evaluated, the instationary discretization methods are split into either explicit or (partially) implicit methods. For the discretization of a transient nonlinear problem, it makes sense to coordinate the approach for the time discretization with an iterative concept. The objective is to construct an algorithm which is incorporated into the166 4. Numerical modeling Newton-type iterative concept of the linearized (multiphase) problem (see Section 4.3) Among the various existing methods, we will consider those which are based on one-step strategies and which are appropriate for a practical appli- cation. The ordinary differential equation in the form (4.35), which generally has nonlinearities in A, is fundamental for our considerations. Since space- t finite elements can only be applied with many restrictions, we will use the semi-discrete method from now on 4.2.5.2 Explicit /impl differential equation of the form it Buler integration. Let us consider an ordinary Sasw (4.48) Applying a finite difference scheme to this equation yields: unt yn a = su") Taking m = n in (4.49) produces a first order explicit method known as (4.49) explicit Buler or Euler predictor or forward (finite) difference method. For m= n+, the finite difference scheme is implicit and of first order (O(At)). Ibis called the implicit Huler or Euler corrector or backward (finite) difference method ‘The explicit/implicit Euler integration consists of an (explicit) Euler pre- dictor step and an (implicit) Euler corrector step. If we introduce an implic- itness parameter © (0 < © < 1) for the weighting of the explicit and implicit Euler schemes, we get wth =u" 4 At (0 ft + (1-0) f") (4.50) While © = 0 yields the explicit Zuler method, @ = 1 corresponds to the implicit Buler method. For © = 0.5, this algorithm uses time-averaged process vectors. The associated discretization scheme is called the generalized trapezoidal rule, midpoint rule, or Crank-Nicholson method, and is of second order (O((At)?)). In order to apply the explicit/implicit Huler method to equation (4.35), we first rewrite (4.35): 4.2 Finite element and finite volume methods 167 ates dt In this form, the right-hand side corresponds to f in equation (4.48). The explicit/implicit Euler formulation of (4.35) can now easily be derived as M7! (R- Aa) A (4.51) untl yn 7 = - . a=? (M~* (R- Aa)]"** + (1-6) [M~! (R= Aa)|” (4.52) Since matrices M and A and vector R are assumed to be independent of a, the following approximation scheme can be derived: Hy mi f(y ia n 3 (gateea)u = (4M (a @)A) u +R (4.53) An analysis of the stability and accuracy of the algorithm described above can be found, for example, in Hughes (1987) [111] for symmetric linear prob- Jems. The investigations are based on the model formulation of the differential equation of first order Mu + Au= R. In the linear case, the scheme is con- ditionally stable for © < 0.5. The time step restriction for the numerical scheme (4.53) to be stable is given by At < Aterix = 2/((1—20)A), where \ is the largest eigenvalue of the matrix M~'A. For © > 0.5 the algorithm is unconditionally stable, .e. it is stable for any choice for At, These statements concerning the stability are not. valid for nonlinear differential equations, as is generally the case for the coupled multiphase flow balance equations. In order to control the time integration algorithm’s accuracy, an error analysis based on an error equation (cf. Hughes (1987) [111]) can be carried out to control the time step size automatically (see, e.g., Helmig et al. (1994) (97). 4.2.5.3 Adams-Bashforth scheme. The implicit methods have diffusive properties because of the global error norm of O((At)?) (see Section 4.5, where this will be discussed in detail). For the method described next, this problem does not exist [209]. Employing the explicit Adams-Bashforth scheme (see Shampine and Gor- don (1975) [212]), we can formulate an implicit predictor scheme of second order (O((At)?)) for equation (4.48): e n At” AM, Ath mew SI i) — Fine where At” is the time step size for the n-th time iteration.168 4, Numerical modeling In the next step to solve the unknown u”+1, we can use the non-diffusive trapezoidal rule (@ = 0.5), which yields for equation (4.48) At” wth out SEF") + Fog). (4.55) time discretization methods of first. and Many other explicit and implici second order can be found in Helmig (1996) [96]. 4.2.5.4 Decoupled computation + IMPES formulation. One way to deal with multiphase problems is to construct and solve a coupled system of nonlinear differential equations. In general, the coupling is taken into account. by simultancously solving the balance equations. For the special case of mul- tiphase flow of two incompressible fluids (water, oil), which is the standard situation for petroleum reservoirs, two differential equations can be formu- lat and a s ure (a pres uration equation) and solved sequentially (see Section 3.4.2). Th integration methods for the discretization of a global system: The IMPES (IMpli actly this method. The pressure equation is formulated (fully or partially) s a good example depicting the use of different time t-Pressure-Explicit-Saturation) concept uses ex- implicitly, whereas the saturation equation is formulated explicitly. In Aziz and Settari (1979) [7], stability criteria can be found for one-dimensional fi- nite difference formulations. For the simulation of multiphase flow processes, the CFL (Courant-Friedrichs-Levy) stability condition 106] for explicit dis- cretization schemes may lead to severe time step restrictions. Moreover, high capillary effects necessitate the use of very small time step sizes. Modified IMPES and adaptive implicit formulations have been developed by Forsyth (1991) (73). Note that, for the simulation of isothermal and non-isothermal multi- for environmental problems, often only phase flow and transport proc simple implicit time integration methods can be applied. This is mostly due to the complex systems which do not allow for a prognosis of an optimal relation of spatial and temporal discretization lengths (Courant criterion, see Section 4.5) 4.3 Linearization of the multiphase problem 169 4.3 Linearization of the multiphase problem In general, the coupled balance equations are nonlinear, The nonlinearities result from the equations of state of the fluids and from the interaction of the fluids in the multiphase system. After Aziz and Settari (1979) (7], the nonlinearities can be divided into two groups, weak and strong. 4.3.1 Weak nonlinearities All variables or equations of state which are functions of the phase pres: sure or the temperature can generally be considered as weakly nonlinear and sometimes even linear (see Ch. 2). Depending on the fiuids (incompressible o weakly compressible, ¢.g., water; compressible, e.g., gas) and on the supposed degree of change in pressure and temperature with respect. to the process ve- locity, the functional dependence can be considered, in many cases, to be linear pote wh (m4 gy) 4.3.2 Strong nonlinear ‘The constitutive relationships that depend on the saturation are considered to be strongly nonlinear. These relations include the relative permeability saturation k,4(S) and capillary pressure-saturation functions pey(S), which are described in Chapter 2. The functional dependence of these relationships may vary strongly depending on the geological structures, the combination of phases present in the system, and the composition of the fluids. ‘Their effects on the solution behavior of the different discretization methods will be discussed in detail in Section 4.5. 4.3.3 Handling of the nonlinearities A linearization of the algebraic systems of equations is necessary because of the nonlinear terms of the balance equations, There are two commonly used linearization techniques: ~ the successive substitution or Picard linearization170 4, Numerical modeling and the Newlon-Raphson linearization. Using the Picard linearization, we compute the coefficients from the values of the previous iteration r and thus solve the system of equations Kuehn) ymtintt ort (4.56) where u"+!"+! represents the vector of unknowns to be computed, index n represents the time step and index r the iteration step. The Picard lineariza- tion has a linear convergence behavior, and the corresponding system matrix K remains sparse. Among the numerous possibilities - a good survey can be found in Lu- enberg (1984) [154] -, the Newton-Raphson method is often chosen because it has the advantage of quadratic convergence of the solution. The system of equations Ku = r is written in the following functional form: (457) ‘The Newton-Raphson method takes advantage of a Taylor series expansion of the nonlinear functional f. If we neglect the terms of higher order of the Taylor series, the Newton algorithm results in 1 at\"" nie urthrtt — ymsir _ (OE “p(umthry, (4.58) Be) nate where (#6) sexy Tepresents the Jacobian (tangent stiffness matrix), which is computed in the rth iteration. If K is a sparse matrix, the Jacobian is also a sparse matrix. ‘The quality of an iteration method generally depends on two criteria: its convergence velocity and its robustness. The Newton method is a method of second order and shows a better convergence behavior than, for example, the Picard method (method of first order). However, the method is robust only if the initial approximation values are selected within the domain of convergence [192], which is typically unknown. Practically, however, a consistent linearization does not make sense be- cause there are far too many coefficients which must be differentiated (sce 4.3 Linearization of the multiphase problem 171 Ch. 2). In most cases, a numerical differentiation is preferred to obtain the Jacobian (cf. Huyakorn and Pinder (1983) [113], Pruess (1991) (187]). ‘The coefficients of the Jacobian are differentiated numerically by a OR file vty aay ty + At yet) = fies ty ates tga aunt ‘uj Sy (4.59) where Auj = uj -6. 6 is @ small increment which controls the variation of Au;. Pruess (1991) [187], for example, assumes that 6 = 10-8. The method described above is often called Chord-Slope linearization [113]. ‘The commonly used convergence criterion for the Newton iteration is given by may faptiret— ype] + 9259) By = r(x, y,u) (4.68) — semilinear (r is a nonlinear function of 1) Ou Ou ~ Hau) Fe + ala) 5 = nla vn) (4.69) — quasilinear (p, q,r can be nonlinear functions of u) Ou du ~P(2, YU) 5 + a(t, 4, u) By =e). (4.70) ‘The existing hyperbolic (partial) differential equations for the descrip- tion of multiphase/multicomponent systems in porous media are, in general, quasilinear. An example is the Buckley-Leverett equation [7], whose coefficient is the nonlinear function “#{«). We will apply the method of characteristics here because it takes the step from the analytical to the numerical solution while accounting for the physical process. The partial differential equation is reduced to an ordinary differential equation which is then used to solve the problem. Characteristics for the Buckley-Leverett equation or other ordinary equations, which may be both linear and quasilinear, can be defined by the introduction of a parameter 7 in the following manner: Let u(z,y) be a known function with two independent variables x and y. ‘Then, the solution of u(n) along the characteristics can be formulated by176 4, Numerical modeling du _ dude | dudy —= += 4.71 dn ~ Be dn * By dn (71) if we use the definition of the total differential w.r-t. 2 and y: du, ou = ae 4 4.72 du = Fede + ay (4.72) The transport equation (4.71) describes the temporal change of variable w (e.g., concentration or saturation) in an infinitesimal control volume which moves along a characteristic (x(t), y(t)). This is also a characteristic of the hyperbolic differential equation (4.72). 4.4.2 A linear hyperbolic transport equation Next, we will investigate the simplified one-dimensional linear hyperbolic partial differential equation of first order, where the concentration (or satu- ration) wis transported by convection with a constant velocity v (instationary convective transport. equation) Ou Ou = —= 4.73 at Ye (473) where We const (4.74) In equation (4.73), « and ¢ represent the independent variables, whereas the concentration w is the dependent variable. With equation (4.71), we can write for u: du _ dude , Oudt —s—— — 4.75 dy > dean * Ot dy (4.75) If we compare both equations (4.73) and (4.75), we can reduce the partial differential equation to a system of three ordinary differential equations du at de in, 4.76 a a dy (476) which can be divided into two groups of ordinary differential equations. Equa- tion ({%) describes the concentration profile along a characteristic curve; the second group ( # and sf) corresponds to the characteristic curve itself and therefore to the family of characteristics for this example. 44 Discussion of the instationary hyperbolic (convective) transport equation 177 First, we will discuss the solution of the equation (4.7) for the characteristic. In the case of a linear instationary convective transport equation, the characteristic describes the following straight lines: x vtt+20, (4.78) where zo, the origin of the characteristic, is located on the 2-axis Equa- tion (4.76) shows that the concentration is constant along a characteristic. Equation (4.78) can be written for ¢ as 2+ to, (4.79) where to is the origin of the characteristic on the taxis We assume that the initial concentration can be described by a piecewise constant function (see Fig. 4.12) of the following form: _ ju if ca. (4.80) This example represen s a Riemann problem. The solution is a shock front or a shock wave. The characteristics have a constan slope @ = arctan} and are therefore parallel. In Fig. 4.12, the characteristics are depicted in an t—t-diagram. We can see that the characteristics for the Riemann problem describe a unique solution for the linear hyperbolic transport equation be- cause every point in the (2, ¢)-half plane (t > 0) can be tracked back along one single characteristic to a point on the 2-axis 4.4.3 A quasilincar hyperbolic transport equation — Buckley-Leverett equation The Buckley-Leverett equation (Section 3.4.3) for a one-dimensional, two- phase flow system shows the properties of a quasilinear hyperbolic differential equation. Provided that we have two immiscible fluids (for example, oil = non-wetting phase (n) and water = wetting phase (w)) and that we can neglect gravitational and capillary pressure effects, we can combine the two- Phase flow equations from Chapter 3 in order to get one equation178 4. Numerical modeling u=Uy=const shock front U6x,0) vv Ua Xo x Xp i Fig. 4.12: Initial condition and profile of the characteristics for the linear hyper: bolic transport equation Sw bop tv = (4.81) ~~ fe where v; represents the total velocity with v; = Vw +¥p and bow (Su fu = fu (4.82) a is the fractional flow function. Equation (4.81) can be written in a form similar to equation (4.5) as 8x, Of 4.83 at (4.83) where the corresponding flur function is given by vt = ity, 4.84 oh (4.84) Let us consider a one-dimensional horizontal displacement of one incom- pressible fluid phase by another (42 = const) with equal fluid viscosities (Jn = fw) and a constant porosity (¢ = const). This means that the total velocity v; is constant. If we set up the total differential for the saturation and compare the coefficients, the partial differential equation (4.81) can be decoupled into a system of three ordinary differential equations. For conve- nience, the constants v; and ¢ are omitted. In this case, f and f,, are equal. Thus, we get 4-4 Discussion of the instationary hyperbolic (convective) transport equation 179 Sy OSy de, Sy dt “dy 82 dy tH ay’ (4.85) where dSy dt de, . m8 i ah fos (4.86) ‘These are again straight lines of the form t=4e46, (4.87) fy which represent the characteristics of the water saturation Sy. The slope of the characteristics is given by a = arctan er From equation (4.86), we can directly deduce that the (specific) velocity # of a given water saturation S, corresponds to the derivative of the fractional flow function f, = $$. It represents the eigenvalue of the Buckley-Leverett problem {93}. We can see that the fractional flow function, and therefore the relative permeabilities kyo(Sq), control the propagation and the displacement behav- ior of one fluid phase by another fluid phase. We will discuss two different functions for kra(Sa) to elucidate the effects of the relative permeability- saturation relationship for practical applications. As in Section 4.4.2, the basis will be the Riemann problem with the initial conditions 1-Sn if oz. (4.88) Su(e, 0) -{ 4.4. 1 Buckley-Leverett solution in the case of a linear rela- tive permeability-saturation relationship. If we use a linear relative permeability-saturation relationship, the fractional flow function and the rel- ative permeability are identical (sce Fig. 4.13), ie Fu(Sw) = Kew (Sw). (4.89) The example for the linear hyperbolic differential equation indicates that the solution for this problem is a shock frout which moves with the (specific) velocity which corresponds to the specific front velocity yfront180 4. Numerical modeling 10 T - 40 T T T T ! 35 08 \ \ 30 E 06 ; gts = 3 WE ' 3 04 \ 15 | ‘ 10E 0.2 os EF 0.0 0.0 0.0 00 10 Fig. 4.13: Fractional flow function fu(Sw) (linear case) and its derivative du ys 4.90) ¥ dS (4-90) v= (4.91) 1 Snr = Sur” Snr and Sw, describe the respective residual phase saturations and corre- ial state of the system (4.88). ‘The shock front propagates spond to the i with a constant speed ¥. Thus, the Buckley-Leverett equation reveals the same properties as the linear instationary transport equation (Fig, 4.14) in the case of a linear fractional flow function. For this special case (fy is linear), it is possible to base our investigations on the intensive research (cf. Heinrich et al. (1977) [92], Gartner (1987) [76], Hughes (1987) [111], Krohn (1991) {131]) conducted on the linear convection dominated transport equations. 4.4.3.2 Buckley-Leverett solution in the case of a quadratic relative permeability-saturation relationship. The fractional flow function and its derivative are depicted in Fig. 4.15 for the following relative permeability— saturation relationship: (4.92) ew hem (4.93) ‘The boundary and initial conditions (Riemann problem) again are the same as in equation (4.88). 4-4 Discussion of the instationary hyperbolic (convective) transport equation 181 Sy behind the front (upstream) ahead of the front (downstream) 1.0 immobile zone of the hon-weiting phase 1S ye non-wetting phase } ——» —. _. — —+ —. wetting phase immobile zone of the A wetting phase 0.0 x Swr Pig. 4.14: Solution of the Buckley-Leverett problem with a linear fractional flow function (linear relative permeabilities) Fig. 4.15: Fractional flow function fu(Sw) (quadratic case) and its derivative Because of the shape of the fractional flow curve, characteristics ema- nating from the discontinuity of the initial injection condition (Fig. 4.16) must intersect each other. Consider the characteristics where water satura- tion values range from Sy, to 1 — Spy. These characteristics fan forward from a slope given by the water saturation to a slope given by the inflection Point water saturation St,, and then backwards as the slope increases to in- finity at 1 — Sn,. Essentially, these characteristies fan forward when f'>0182 4. Numerical modeling 5 5 = a: a : a 1 W Wt a a a a aL B a a A ay . 34 wf oy o® 20 Is Sa 7 a MW A 2a ae See ai Lo | ee 0 0 1 2 3 4 5 distance x Fig. 4.16: Profile of the characteristic for a non-physical solution of the Buckley Leverett problem and backwards when f" < 0. Thus, these characteristics form a rarefaction wave/expansion wave. In the domain of the residual water saturation Sy, and between 1— Snr and Sy = 1.0, the derivative of the fractional flow function f’ = 0. Thus, in this domain, the slope of the characteristics is infinite, and the specific velocity ¥ = 0. 4-4 Discussion of the instationary hyperbolic (convective) transport equation 183 ‘The characteristics with the infinite slope and the velocity v = 0 describe the residual saturation Sy» of the water phase, originating at 9. Fach char- acteristic in this domain has therefore the same value for Syp. The diagram (Fig. 4.16) shows that several solutions for the water saturation at a single point can exist. Hence, these solutions describe a non-physical process. The solution for the shock front must be changed in such a way that, for a point. 2, only one solution for the saturation remains, i.e. from the weak solutions we must find the one which approximates the physical process uniquely. In the following, we will present the necessary steps to solve this problem 1-1 shock at time ted ¢ shock at time t ~{_ | §, *1 control volume — *2 ———_4 Sketch of a discontinuity (shock front) in a control volume 443.21 Rankine-Hugoniot jump condition. The local continuity condition for the Buckley-Leverett problem at the discontinuity represented in Fig, 4.17 can be formulated by a control volume with [(v( + At) — 21) Si + (w2 — v(t + At)) $4] (4.94)184 4, Numerical modeling = [(vi = 23) SY + (e2 — vt) S4] es [feiss futsdy] fat, * " where $% represents the upstream and $4 the downstream water saturation dition or jump condition of the shock. It is also called Rankine~Hugoniot cc [237]. After several transformations, we get the dimensionless specific front velocity fw (S58) — fu (SS Abu tas, = AED fale) _ He (4.99) From equation (4.95), it becomes clear that the jump AS, = S¥ —Sé in sat- dent on the uration at the shock is associated with the front velocity depe fracl is only satisfied if the specific front velocity corresponds to the physical pro- ional flow function. ‘Thus, the continuity condition at the discontinuity cess. The Rankine~Hugoniot condition does not answer the question whether a physically unique solution at the shock front exists, i.e. whether the form of the front corresponds to the physical solution. Therefore, we have to formu- late an additional condition which guarantees that, from the many possible solutions, the physically unique solution can be found. 4.4.3.2.2 Entropy condition (E-condition). The entropy condition is needed as a result of neglecting the effects of physical dispersion in the Buckley~ Leverett equation. Fig. 4.18 illustrates a physical interpretation of the entropy condition for the Buckley-Leverett problem. The solid line represents the front, profile of a displacement process (wetting phase (w) displaces non-wetting phase (n)) where diffusion influences are taken into account, whereas the dashed line describes the front without diffusion — the exact solution of the hyperbolic (convective) equation. In the following, two different velocity distributions at the front will be investigated. In the first case (Fig. 4.18a), we assume that the upstream velocity v“ is greater than the downstream velocity v4 (v" > v4). In the second ease, we make the opposite assumption, v" < v4 (Fig. 4.18 b) From Fig. 4.18, it becomes clear that the dispersive shock front conver toward the exact solution and that the entropy condition is satisfied if the upstream velocity v, is greater than the downstream velocity vq (case 1). 44 Discussion of the instationary hyperbolic (convective) transport equation 18: a) entropy condition satisfied Sw shock front entropy condition not sa shock front Fig. 4.18: Entropy condition for a diffusive front If this is not the case (vy < vy), the shock front will expand more and more until it finally disappears; in this case, the entropy condition is not satisfied. Hence, with respect to the choice of the discretization methods, we have to pay attention to the fact (see Fig. 4.18) that the formulation for the shock front must always be self-sharpening (v, > vg). Otherwise, the entropy condition is not satisfied. A mathematical derivation of the entropy condition has been exemplified by Lav (1973) for the Euler equation. Referring to equation (4.81) and taking into account the considerations made above, w an derive the entropy condition for the Buckley-Leverett problem in the following way:186 4, Numerical modeling a) entropy condition not satisfied upstream area E 3 downstream area distance x » entropy condition satisfied ss, upstream area : | vone™t___Nogtrenm area, 2 z 5 distance x Fig. 4.19: Entropy condition and characteristics OSes Dares (4.96) ot ¢ 0. where € represents the diffusive term. If the parabolic differential equation (c # 0) converges to the respective hyperbolic differential equation (¢ = 0), i.e. if a (weak) solution of the parabolic differential equation converges to the solution of the hyperbolic problem, the entropy condition is satisfied and the solution is called an entropy solution. Hence, S,,(a,t) is the entropy solution if the saturation jump (all discontinuities) satisfies the condition f(5w) £53) > yshook > Jule) — fo(83) (4.97) 4.4 Discussion of the instationary hyperbolic (convective) transport equation 187 (see LeVeque (1992) (287]). This holds for all S,,(2,4) between Si and $4, Fig. 4.19 illustrates the choices for shocks that satisfy and fail to satisfy the entropy condition for the Buckley-Leverctt problem. With characteristics flowing into the shock from both the upstream and downstream sides, the shock continues to propagate even in the presence of dispersion (Fig. 4.19a) If characteristics flow away from the shock (sce Fig. 4.19b), the shock will dissipate under the influence of dispersion. Therefore, this shock is not the relevant physical solution (sce Johns (1992) (118]). Accordingly, characteris- tics uy ‘eam must have a faster velocity than the shock and characteristics downstream must have a slower velocity than the shock In the following, we will use three examples in order to discuss the form of the saturation front which depends on the mass balance at the shock and on the entropy condition. On the basis of the relative permeability— saturation relationship of equations (4.92) and (4.93), we make the following assumptions: ~ water saturation (upstream) SY = 0.7 - water saturation (downstream) $4 = 0.25 . Example I: The entropy condition is not satisfied. 2.19 m/s with the help of the jump condition (equation (4.95)). The fractional flow function, its derivative and the respective saturation front are illustrated in Fig. 4.20. Fig. 4.21 gives ‘The front velocity has been computed as v the characteristics that develop as a result of the proposed shock (Fig. 4.20). One family of characteristics, which compose to the constant. state region (Se = 0.70), fows away from the shock. Only one family of characteristics, those associated with the water saturation, flows into the shock. This shock dissipates in the presence of dispersion. The compositions in the dispersed front spread away from the shock along the characteristics. The continuity condition is satisfied because the shock eliminates the characteristics which result in multiple values of water saturation. The figures clarify that the entropy condition is not satisfied because the upstream characteristics flow away from the shock. All the upstream saturations lying between Sy, and S! do not satisfy the entropy condition. It is only satisfied if the upstream saturation is less than or equal to the saturation at the tangent point St, (St < St).188 4, Numerical modeling 1.0. prose ae 40 sion wave a or an 4 ngent point 08 30F 4 06 F 4 g USF q + ? 2 4 4 F stock —e/ inflection poin 4 sk 3 oF 4 02 F 4 05 F 4 00 bunt sili 00 00 02 04 06 08 10 00 10 5, 19 oT T T T expansion wave 3 ES) 4 3 ae a S\, = SL constant stale ® £ § 06 S, 4 Hl shock € 04F 4 A 4 constant slate 3 s * oe . (Ccsidual saturation S, =, ) 4 00 . L 1 ! ! 0 ' 2 3 4 5 specific velocity 2/1 Fig. 4.20: Saturation profile for the Buckley-Leverett problem; the entropy condi- tion is not satisfied Example Il: The Rankine-Hugoniot condition is not satisfied. The Rankine-Hugoniot condition states that the shock must jump to the upstream saturation so that there is only one solution for the saturation (single-valued solution). The shape of the front of the water saturation rep- resented in Fig, 4.22 shows that this condition is not satisfied. Otherwise, 4.4 Discussion of the instationary hyperbolic (convective) transport equation 189 3 _ expansion wave ate upstream ofaracteristics IS @ r o | x . 3 s Q ea “fh constant state - It $7070 oH re constant state 3 SF Sc downstream ¢haracteristies 0 0 1 2 3 4 5 distance x Fig. 4.21: Characteristics for the saturation front shown in Fig. 4.20 there would be more than one solution for the water saturation (at or within the shock front) at a point 2. The exact specific front velocity can be computed by equation (4.95) as v = 2.0. The shock again corresponds to an authentic solution. In this case, however, the velocity corresponding to the upstream water saturation is higher (4% = 4.0) than the front velocity, which corresponds to the constant saturation of Sy = Sy = 0.5 (see Fig. 4.22)190 4. Numerical modeling 40 35 E 4 30F 4 ge 4 g gE 4 $ ISE j 10 F 4 05 E q 00 00 02 04 06 08 10 to ‘1 Sy \o perrr 1 ; 0g EUS.) . ‘expansion wave 2 x g 06 | 5 wy, q i constntstale (535° ) ioe <= shock. 3 constant state oer (esdual saturation §, =.) 4 00 ! 1 : i 0 1 > ; 4 : specific velocity x/t Fig. 4.22: Saturation profile for the Buckley-Leverett problem; the Rankine— Hugoniot condition is not satisfied In order to satisfy the Rankine-Hugoniot condition, the upstream satu- ration at the shock must be greater than or equal to the saturation at the tangent point Sf, of the fractional flow function. The entropy condition, how- ever, is satisfied because the characteristics, as can be scen in Fig. 4.23, are directed towards the shock with respect to the constant state (residual) sat- 4.4 Discussion of the instationary hyperbolic (convective) transport equation 191 5 4 2 2 é ate Q t & @ 5 f a ae re constant state (residual saturation S, = §,, , ERs 0 1 2 3 4 5 distance x Fig. 4.28: Characteristics for the saturation front shown in Fig. 4.22 uration Sy, and the other domains are approximated by an expansion wave. ‘Thus, only the velocity constraint rules out this potential shock Example IT: Physical solution ‘The previous examples have shown that the Rankine-Hugoniot condition and the entropy condition cause restrictions for the upstream water saturation Su. For a physically correct solution, the following points have to be taken into account: ~ the Rankine-Hugoniot condition is satisfied, if192 4. Numerical modeling St > St, (4.98) — the entropy condition is satisfied, if SbsSh (4.99) In this case, the entropy condition is satisfied by the characteristic which, to- gether with the expansion wave, is parallel to the shock. The correct physical solution corresponds to a tangential shock which is followed by the rarefac- tion wave in the upstream domain (see Fig. 4.24 and 4.25). It is important to recognize that the non-convex shape of the fractional flow function fy strongly influences both the shape of the front and the front velocity. ‘The solution of the Riemann problem therefore depends only on the front, velocity (linear, nonlinear) and the chosen boundary and initial conditions. ‘The solution behavior of hyperbolic (convective) differential equations of first order, as shown in this chapter, analogously holds for all domains of the balance equations discussed in Chapter 3. With the conditions derived above, we must examine whether the entropy condition and the Rankine-Hugoniot condition at the shock front are satisfied for every discretization method. ‘This will be discussed in the following sections. 4-4 Discussion of the instationary hyperbolic (convective) transport equation 193 (Sy) 1.0. prem fr ‘expansion wave —>y ungetpiat =, 08 F 00 02 = 06 08 10 “00 02 04 06 08 10 5, 08 (ES) fasion wave q constant state water saturation S residual saturation $,= §, q \ 1 i : 1 2 3 4 5 Spec velcty x/t Fig. 4.24: Saturation front for the Buckley-Leverett problem; the physically cor rect solution (shock front with rarefaction wave following)194 4. Numerical modeling 5 expansion wave ae 2 e ft upstream area & 30 2 a a 1, a ae downstream area re constant sate residual saturation Siz Sye 0 | 0 1 2 3 4 5 distance x Fig. 4.25: Characteristics for the saturation front shown in Fig. 4.24; Rankine~ Hugoniot condition and entropy condition are satisfied 4.4 Discussion of the instationary hyperbolic (convective) transport equation 195 4.4.4 Analytical solutions for the Buckley-Leverett problem The analytical solution for the Buckley-Leverett problem can be derived by two different approaches. Equal area rule: Based on the conditions derived in the previous section, it is possible to find the analytical solution, as can be seen in Fig. 4.26, by the equal area tule, The two hatched fields A and B in Fig. 4.26 have the same size. The resulting saturation profile corresponds to a shock wave followed by an ex- pansion/rarefaction wave. The jump in saturation AS, at the shock front remains unchanged in time. 10 1.0 US ie = 1S ne Ks — “ : S IAI = BI Sve Ser oo x 00 00 00 st Fig. 4.26: Analytical solution for the Buckley-Leverett problem with the equal area rule Convex hull: A second approach to solve the Buckley-Leverett problem (quasi Janalytically is based on determining the convex hull of the following set {(x,y)|2€ Dy : O where D is a general representation of the diffusion effects, and Al is a char- Pe= (4.102) acteristic length. If it is given with respect to a finite clement grid, Pe is also called the grid Peclet number. For one-dimensional elements, the char- acteristic length Al is equal to the element length h. Huyakorn and Pinder (1983) [113] proposed to use the largest element length for Al if the flows in a multidimensional system have arbitrary directions.198 4, Numerical modeling ~ 4 over-shooting << S wrong front ae approximation under-shooting exact solution solution of (=0) the perturbed equation (€ £0) (numerical diffusion) we x (y,z = const.) Fig. 4.28: Numerical oscillations (top), and numerical diffusion/dispersion (bot- tom) In order to discuss the transport properties of different discretization methods, we usually consider the one-dimensional stationary convection— diffusion equation without sources and sinks: Fp Bx wo d~— iu — = <4 4.103 a a Pas) (4-103) convective part diffusive part If we take into account the boundary conditions u = u; for z; = 0 and u = for 2; = h, the analytical solution for equation (4.103) is 4.5 Special discretization methods 199 u-u _ exp(Pe- #) -1 uj—u; exp(Pe) —1 (4.104) Depending on the Peclet number, the transport property will vary, as de- Analytical solution for the one-dimensional convection-diffusion equa- tion for different Peclet numbers picted by the graphic illustration of equation (4.104) in Pig. 4.29. The figure shows that ~ for small Peclet numbers (|Pe| ~ 0), the transport process is diffusion— dominant, i.e. w increas linearly ~ for large Peclet numbers (|Pe| >> 1), the transport process is convection- dominant, i.e. the upstream value of u dominates. Convergence is guaranteed by an optimal artificial diffusion (dispersion), so that perturbations (negative dispersion) are smoothed and eliminated. ‘This can be achieved by a wide range of schemes. ETE ccc200 4, Numerical modeling 4.5.2 Upwind method — finite difference method For the approximation of the convective and/or diffusive transport prop- erties, Spalding (1972) [219] has introduced the upwind scheme (upstream weighting) for finite difference methods. The difference equation is structured analogously to the analytical solution (equation (4.104)). Figure 4.30 compares both methods. The upwind difference method is 's case, only the value of the upstream Pe>0 often called fully upwind because, in t discretization node is considered; this is also done for values betw: and Pe = oo. » o—___1____. b) o_o a int i itl i2 Fig. 4.80: a) Standard Galerkin (central difference) method b) Fully Upwind (dif- ference) method Spalding’s (1972) [219] hybrid scheme, based on the finite difference method, is very popular. It is a method which uses, depending on the Peclet number, central differences or upwind differences. If the Peclet number is equal to or less than 2 (|Pe| < 2) [182], the central diff ond order (corresponding to the Standard Galerkin method) is used. If the Peclet number is greater than 2 (|Pe| > 2), the upwind difference method of ence method of sec- first order is applied ‘The linearization of the two-phase equation (Section 4.3.4) has shown that the definition of the Peclet number for nonlinear systems is very complex and even impossible in many cases (e.g., for two~ and three-dimensional problems, the choice of Pe is ambiguous). This is one reason why the hybrid 4.5 Special discretization methods 201 method is very popular for the solution of nonlinear fluid mechanical problems (c.g., Navier-Stokes equation) [106]. Another reason is its stability, which is guaranteed because of the lower order truncation error of the fully upwind differences. ‘The discretization method has an accuracy of first order, i terms of second ord are neglected, which leads to a diffusive solution. A survey of the many modifications of this method can be found in the book by Bohl (1981) [27]. 4.5.3 Explicit upwind method of first order — Fully Upwind ‘The interaction between the discretization method and the physical process is of major concern. In the following, we will use the Buckley-Leverelt prob- lem as an example to illustrate the performance of the Fully Upwind method with respect to transient convection-dominated transport processes. The first studies of this subject can be found in Godunov (1959) [79]. The Godunov s the solution as piecewise constant over each mesh cell (vol- ume) at the discrete time levels, and the evaluation of the flow to the next time level results from the wave interactions (sec Sect. 4.4.3) originating at the boundaries between adjacent. cells method consider Figure 4.30b shows that, at the interface between two grid cells, two different discrete values (uf, u#) exist. Following the discussion in Section 4.4, we can derive a local Riemann problem for each discontinuity. In this way, it is possible to identify the discrete local transport behavior with the physical process (sce Pig. 4.24 and 4.25 for the Buckley-Leverett problem). ‘Three steps are involved in Godunov’s method in order to define the saturation at time t+ At from the known solution at time ¢. For simplification, we will first use the one-dimensional instationary convection equation given i du, afk ot Oe (4.105) Step 1: Seiting up the discrete equations with a piecewise constant approximation of the function The discrete form of equation (4.105) for the time interval (¢,¢"+) is upt! ; (4.106)202 4. Numerical modeling u id i i+] x Fig. 4.31: Piecewise constant approximation of u at time t = where f* represents the discrete flux at the cell interfaces (see Fig. 4.31). Step 2: Solution of the local Riemann problems at the clement/volume nodes This step represents the interaction between the physical process and the discretization method. At the discontinuities, the local convective transport process is taken into account by the difference equation. The original Godunov method is based on the exact solution of the Riemann problem at the element nodes (Fig, 4.32). ‘The discussion in Section 4.4 has shown that finding the exact solution for the Riemann problem for each local convective transport process in a multiphase system is a very complicated process. An alternative is the nu- merical solution. We also know from Section 4.4 that the exact solution of the Riemann problem depends only on the initial conditions wif 2<0 = ~ . 4.107, . {2 if 20 (107) For the Buckley-Leverett problem, the propagation of the shock can be computed by (v/""* . Ad) and the front velocity (see equation (4.95)) by 4.5 Special discretization methods 203 u" — expansion iL wave i i itl x Fig. 4.32: Exact solution of the Riemann problem at cell i iron = f. Provided that v/"t > 0, the convective transport process over the time step length At can be described as illustrated in Fig. 4.33, It is important to note here that At is limited depending on the element length and the front velocity (wave velocity). If the chosen value for At is too large, the information has been extended over several nodes instead of within one element. The problem would be influenced by several overlapping Riemann problems. This leads to the Courant-Friedrichs-Lewy criterion, raed at Ae 1, (4.108) which defines the maximum time step for explicit methods, where v" de- scribes the maximum velocity v (wave velocity) within the element. This concludes the physical step, the approximation of the convective transport process from ¢ to t-+ At Step 3: Averaging of the state variable u in element ¢ at time t™ + At = ett ‘The state variable u?+! can be computed according to the relations shown in Figure 4.33 by 2: a ont At 2 Hs up —virent (yp ut 4) = ape, (4.109) = ae (4204 4, Numerical modeling wu ‘ u i i ' ‘ t * front ii ' tveat fut { ‘ ——— 1 ‘ ! 1 front ' ‘ f tv dt ‘ ‘ ' nt ' ; } u ' ' v ' front ‘ { vat + é + i-1 i i+] x Fig. 4.83: Exact convective transport of the discontinuities at the cell interfaces In Figure 4.34 we can see the new, averaged state at time t + At. The method is locally mass conservative, i.e. it preserves the respective physical variables. ‘This pertains to the mass in the case of the Buckley Leverett problem. It represents an explicit conservative method with an ac- curacy of first order This method can also be applied, without any problems, to a formulation of the flux term f n_ At (on n ptt = uP 5 ( Pa/2 - fap) ; (4.110) The Godunov scheme described in equation (4.110) includes every aspect of a linear convective transport process. This means that the correct approxima- ion of the shock front, as well as the discontinuities occuring at the element nodes, are taken into account, provided that the CFL condition is satisfied For nonlinear convective transport processes, Osher (1984) [173] has been able to prove that the entropy condition is not always satisfied. Entropy~ violating solutions result in an incorrect (physically misrepresented) approx- 4.5 Special discretization methods 205 | ‘ : nel ' : u ' ‘ is : : ' ———I ‘ i r + 4 + i-1 i i+] x Fig. 4.34: Solutions of the Godunov method at t = t” and 1+ imation of the flux. On the condition of a conservative discretization (see Section 4.1.2), we will not approximate the entire flux term. 4.5.4 Multidimensional upwind method of first order ‘The artificial diffusion term can be split into a component along the stream- line and a second component perpendicular to the streamline. The first com- ponent does not depend on the dimension. The second one exists only for two- and three~dimensional problems and is often called cross-diffusion. The explanation for the unwelcome diffusion is that the upwind method uses a convective value (in Fig. 4.30b), e.g., uj for element (i, +1) which is computed along the element edge (grid line), whereas the physical process requires a streamline-oriented convective value. For example, if an edge-oriented Fully Upwind formulation using an equidistant mesh is applied to problems where the velocity vector is at an angle of 45° to the grid, we can expect the most sig- nificant cross diffusion effects (see Fig. 4.35). In order to reduce the grid ori- entation effects/mesh dependence, we can construct upwind methods which206 © 4, Numerical modeling take into account the direction of the velocity field, so that the variables are streamline-orientated instead of grid line-orientated. a) G11 j-D (1 j-1) b) y _ streamline GD GHD Fig. 4.38: a) 2D discretization at patch (i,j) b) element G* at patch (i,j); orientation of the edges; Fully Upwind without taking into account the flow field Based on the velocity field (streamlines), the method by Raithby (1976) [191] and Rice and Schnipke (1985) [196] computes the upwind state variable midpoint of the connecting lines (edges) be- up itt) for the grid = j) is interpolated between the nodes (i, j) and (i,j — 1) for the patch node (i,j) at th tween adjacent nodes (see Fig. 4.36). The state variable (u line (element edge 4.5 Special discretization methods 207 depending on the upwind parameter a, where, in this case, (4.111) a) ; al Arie) “x 4 Upwind methods of first order for a 2D element a) upwind parameter a@ < 1, resp. vy 3 < 2v2.S£ —b) upwind parameter a > 1, resp. at At Vy SE > Wve st208 4, Numerical modeling There are two different cases: — if <1, the velocity vector intersects the line connecting (i,j) and (i, j — 4), thus, u;,1,; is interpolated linearly along the edge from node (i, j) to (5-1) ~ifa > 1, u41,; is defined exclusively by wij—1 If we summarize these two possible cases, the upwind state variable uty can be formulated as follows: gre 2) (-a)ugtauij1 if asl (4.112) Wig-1 if a> The upwind state variables for the remaining nodes of the elements (grid lines) can be determined analogously. In the sane way, we can find the upwind parameters for the two~ and ion 4.2.2. With respect to the methods shown above, the Fully Upwind method is also conservative for three-dimensional element types presented in Se multidimensional cases. ‘The condition is that the ratio of element edges is formulated according to the Delaunay triangulation [213], (116), (117), [73] extended to quadrilaterals and cuboids by Taniguchi (1996) [226]. The grid orientation effects will be discussed in detail in Section 5.6. which 4.5.5 Explicit upwind method of higher order TVD techniques In order to avoid numerical dispersion, apart from a streamline-oriented mesh which is very complex by nature, we can also apply upwind methods of second or higher order, based on the Godunov method ‘Total Variation Diminishing (TVD) methods, which also satisfy the principle of boundedness. The methodology One class of methods consists of th for the definition of higher-order TVD schemes can be set as follows after Hirsch (1988) (105) 1. select a first order monotonic numerical flux; 2. extend the numerical flux to second ord accuracy; 3. restrict the amplitude of the gradients appearing in the additional terms via nonlinear limiters, in order to ensure the TVD conditions; 4.5 Special discretization methods 209 4, select a time integration scheme and adapt, if necessary, the choice of the limiters to the additional ‘TVD conditions; 5. check, if possible, the entropy condition for the limited higher order scheme. These methods have been introduced and further developed by van Leer (1973) [235]. The Upstream-centered Scheme for Conservation Laws) and can be illustrated work according to the MUSCL scheme (Monotonic very well by means of a (one-dimensional) piecewise linear reconstruction of the quantity of interest combined with a Godunov scheme. A simple choice for the slope m of each linear segment can be found using the minmod slope lim- iter technique (see van Leer (1973) [235], Boris and Book (1973) and (1976) [28], [29]). If #1 and i +1 are the left. and the right neighbor cells of i, the minmod slope in cell i is defined by 1 m= 5 minmod(us41 — ui, ws — ui-1) (4.113) h with the minmod function a if @-b>0 and |al< |p| minmod(a,b)= 1 b if a-b>0 and [bl < fal - (4.114) 0 if a-b<0 Figure 4.37 illustrates that, with the minmod slope limiter method, we can construct. a piecewise linear function from a set of discrete nodal values. As a consequence of the reconstruction of the distribution of the state variable u, the values for u at a single node of an element are not defined uniquely ‘There is one value for each of the two adjacent elements (see Fig. 4.37). In analogy to the upwind method, the upstream value at the edge is used for the computation. The Godunov method (using a piecewise constant approxi- mation) and the inmod slope limiter method are compared in Figure 4.38 We can see that the latter is not always of second order. Several other explicit upwind schemes of higher order have been devel- oped (cf. Roe (1981) [201], Osher (1982) [174], Harten (1983) [85], Harten (1984) (86]) which have been applied very often to simple Euler or Navier Stokes problems. In the case of groundwater modeling, however, the geological4, Numerical modeling Fig. 4.38: Above: piecewise constant reconstruction of u (first order Godunov method); below: piecewise linear reconstruction of u (minmod slope 4.5 Special discretization methods 213 4.5.6 Implicit upwind method of first order — Fully Upwind ‘The numerical flux balance w.r.t, a finite element/volume is represented by the disc ization of the spatially dependent convective and diffusive terms combined with a time integration method. In this absence of diffusivity, we will use the implicit method of first order (@ = 1) and semi-implicit method nd order (@ = 0.5), as dis With the nonlinear convective transport equation au, oft) ussed in Section 4.2.5. 3 ae (4.115) the difference equation can be formulated by du; 1 lL. . Teo7 Dig fits2 — fi-ay2) aeth (4.116) on the basis of the upwind method of first order described in Section 4.5.3. f? represents the upwind flux and « the upwind parameter, which depends on the velocity v° within clement ¢ according to: +1 if v<0 *=) 0 if v=o. (4.117) 1 if w>0 Following Section 4.5.2, we will construct an implicit upwind method which we incorporate into an iterative Newton-type concept of the linearized (mul- tiphase) problem If we apply equation (4.53) to equation (4.116), this yields att yn u nt =ze [c-er sor (4.118) At The linearization of the flux term f* at the time "+1 can be formulated for a one-dimensional element by Sees a Oper ope fie = flap + Soar Am + Eo + (au), (4.119) where f2,4/. = {*(wi, wip). Using the linearization shown above, we can write the general form of an implicit upwind scheme of first order as214 4, Numerical modeling at [arnt apt” antien at _ yn 4 Soe - S| Au + Au: uy Uy Ar oupthr oun tbs + oun Ut L opet At agnett Ra Ot = Fe r . (4.120) ‘This method can easily be applied to two-dimensional and three-dimensional systems, and it is also possible to incorporate methods of higher order (cf. Helmig (1994) [95], Helmig et al.(1994) [(98]). 4.5.7 Petrov-Galerkin finite element method ‘The Petrov-Galerkin method (Table 4.1) is a generalization of the Galerkin method and has been applied very successfully to linear, convective domi- nant transport processes [92], [36], [240]. The method’s objective is to avoid numerical oscillations and instabilities by an appropriate approximation of the differential equation w.r.t. the direction and the extent of the convective transport. The usual procedure of adding artificial diffusion is to choose a combination of the common basis functions and polynomials of higher order as test function (see Fig. 4.39) Brooks and Hughes (1982) [31] and Kelly et al. (1980) [122] have de- veloped a streamline upwind method for the stationary linear convective transport equation which is intended to add an optimum amount of artificial dispersion directly to the physical dispersion. They use a Bubnov-Galerkin formulation. The same effect can be reached by modifying the usual test fune- tion by a disturbance term p which is derived from the velocity field and from the derivatives of the basis functions (see Fig. 4.40). This method is called the streamline Petrov-Galerkin method and is different from the original upwind technique, the Petrov-Galerkin method, because the test function is modified by a function of lower instead of higher order than the basis function. Based on the investigations by Heinrich (1977) [92], Huyakorn and Pinder (1978) [112] have developed a Petrov-Galerkin method for incompressible two-phase flow, including only the weighting of the mobility term \ = ££, Using the truncation error (local discretization error), Dalen (1979) [50] has shown that. an upstream weighting is necessary to guarantee the convergence to the cor- rect solution. Allen and Pinder (1985) (2] have presented an alternative finite 4.5 Special discretization methods 215 w itl Fig. 4.89: Basis function Ni and weighting function W; for a one-dimensional problem with upstream weighting element formulation where the upwinding is incorporated into a collocation scheme. Fig. 4.40: Streamline Petrov-Galerkin method216 4. Numerical modeling If it is applied to nonlinear transport processes, the classical Petrov Galerkin method is intended to guarantee the convergence to the correct solution by an upstream weighting of the convective term. However, this d discretization. not solve the problem of numerical oscillation resulting from the time Oscillations occur because the numerical scheme leads to phase shifts for the higher frequency Fourier components of the solution [76]. To ensure sta- therefore necessary to filter out the higher frequency components bility, i so that the solution function is smoothed. ‘This is done by certain additional terms (numerical filters, artificial viscosity, artificial diffusion), which, if pos- sible, should have the characteristics of a low pass filter. This requires that the experience no (numerically caused) amplitude lower frequency componer damping. Helmig (1993) [94] has developed a modified Petrov-Galerkin method where the test function is of higher order than the basis function by up to two polynomial degrees. This method is tailored especially for improving the simulation of nonlinear, convective dominant transport processes by modify- ing the test function in space and time. If we investigate the transport process along the streamline (considering first the 2-direction (one-dimensional)) and use linear basis functions Ni, we can apply the following weighting functions we - ag Fj - ax Fe (4.121) within the finite element, where F describes the modified polynomial. Accord- ing to the method presented in Section 4.5, a represents the upwind parame- ter which depends on the velocity v*. The free parameters @@ (quadratic) and ax (cubic) result from underdetermined, modified functions Fg and Fx, if'a Phe most polynomial is chosen which is higher than N; by one or two order: common modifications for a = 1 in a one-dimensional element are compared in Fig. 4.41 If C®-continuity is required, for the 1D case, we can formulate th fol lowing basis and test functions on the basis of natural coordinates (Section 2.1) by Fo(r) Sat r)(1=r) (4.122) 4.5 Special discretization methods 217 and +1)(r-1) (4.123) Based on the investigations by Westerink and Shea (1989) [240], Helmig (4993) (94] has been able to prove, by a local truncation error analysis, that a good front approximation for the Buckley-Leverett problem results from the application of the quadratic upwind formulation for the convective term in conjunction with the cubic upwind formulation for the accumulation term. An alternative for the cubic upwind formulation is the lumped finite element formulation for the accumulation term (see Section 4.2 or Helmig (1999) [94]). Ifa consistent mass formulation (interpolation of the mass by linear basis functions) is used, oscillations can occur because the storage properties of the mesh are not sufficient to record the change of mass (e.g., %#228=)) with a changing process velocity. This problem does not occur with the lumped finite element formulation (lumped mass matrix) because the mass of an element is concentrated at the nodes (see Section 4 2.4). Multidimensional problems: Analogous to the development of the modified upstream weighting functions for linear 1D elements, we can also provide polynomials for bilinear 2D and 3D elements [94]. In order to avoid the artificial cross diffusion occuring with multidimensional problems, we compute the upwind parameters a which de- pend on the direction of the streamline, ‘The direction (sign) of the upwind coefficients aw is defined by the normalized velocity for a 2D-4 node element with vii. whe +i , fone Wht ab vill” Gna) where He {1,523 (8,4) (4,19) (4.125) (see Figures 4.42 and 4.43) In Section 5.6, the mesh dependence of the Petrov-Galerkin formulation will be discussed in detail. Stability — choice of the upwind coefficients a: ‘The numerical properties of the equations resulting from the Petrov-Galerkin discretization can be shown explicitly if the conditions are ideal (linear one~ dimensional transport equation) [31]. As soon as the element Peclet number [Pe| is less than or equal to two, the Standard Galerkin method exhibits218 4, Numerical modeling spurious oscillations. In order to avoid these, the upwind parameter a must be greater than a critical value 0 if |Pe| <2 ae Sn 1a TRE otherwise” (4.126) If al > 1, the scheme is unconditionally stable and corresponds to the Fully Upwind method (Section 4.5.3). ‘The Standard Galerkin method applies to two- or three-dimensional problems only on certain conditions. Furthermore, as we have mentioned above, the calculation of the Pecled number for the coupled, strongly non- linear system is complicated. Therefore, the upwind coefficients a are often formulated on the basis of a heuristic approach (113), [94]. The price we have to pay for convergence guaranteed by the application of the upwinding technique is anisotropic dispersion (for details, see Section 4.5.2). Furthermore, the numerical dispersion leads to a smearing of the shock front. Due to the nonlinearity of the convective term, the coupled, convective dominant transport equations are self-sharpening with respect to the front profile (c.g., saturation or temperature). Therefore, we can use the Fully Upwind formulation (# = 1) without any restrictions [215]. However, the front profiles of linear, convective dominant transport equa- tions are not self-sharpening. If we apply the upwind method, this fact con- currently leads to a large damping effect and makes the prognosis of, e.g., small concentrations of contaminants more difficult [123]. 4.5 Special discretization methods 219 linear upwinding i a modified basis + function = weighting function uadraic @,) function 1 1 I 1 1 1 1 L 1 “1 1 Hinear . upwinding modified function = weighting function cubic (04) function f 4 linear upwinding modified basis + function = weighting function quadescubie (age) function sm AE Fig. 4.41: Basis function, upwind function and modified weighting function for 1D elements with a =1220 Numerical modeling & >0forv>0 T a N; = 1 (see eq. (4.26)), for equation (4.133) we get 5, [ Xace= 0-9) [x div¥ dG", (4.134) & Ge After the multiplication of equation (4.133) by X(t) and the sum over i, we get ase - ail X? dG* = (1-22) [® divv dG*. (4.135) de de The right hand sides (discretization errors) of equations (4.134) and (4.135) become zero when {2 = 1 (divergence form) and 92 = 1/2 (absolutely con- servative form), respectively; this does not depend on divv. The convective form (@ = 0), however, does not satisfy any of the two balance equations. The divergence form satisfies the conservation of terms of first order in eq. (4.134), whereas the absolutely conservative form satisfies the conservation of quadratic terms. If the basis functions NP (see eq. (4.130)) and N; for the approximation of X(t) are equal, the right hand side becomes zero for each 2 [55]. This method is often applied as the basis for the discretization of flow and trans- port processes, i.e. the same approach is used for the approximation of the pressure p and the concentration X In practice, the absolutely conservative form tums out to be inconvenient for many cases because the exact boundary fluxes cannot, be determined. For nonlinear coupled systems, the divergence form is often used [106]. 4.5.9 Flux-corrected method In order to reduce artificial (numerical) diffusion, flux-corrected methods have been developed which generally combine an upwind method of lower 4.5 Special discretization methods 223 order with a discretization method of higher order. The upwind method of lower order is less accurate (more numerical diffusion) than a method of higher order. Nevertheless, it stabilizes the solution. Discr zation methods of higher order are more accurate (less or no numerical diffusion), but they can exhibit spurious oscillations and erroneous front profiles. It is the objective of the flux-corrected approach to achieve, by combination of different methods, a discretization scheme which satisfies stability require’ and at the same time yields a highly accurate solution. The fluxes at the discretization nodes and the weighting functions are computed in such a way that there are no or only small negative coefficients. The principle of this method is illustrated in Figure 4.44 Based on the publication by Boris and Book (1973) [28], Parrott and Christie (1986) [179] have carried out detailed investigations for mult mensional problems [247] and finite element formulations. Their results have shown that the flux-corrected methods result in very good front approxi- mations, that they satisfy the principle of boundedness and that they are conservative. However, the method cannot be applied to nonlinear, strongly coupled systems (cf. Cirpka and Helmig (1996) [43]) because it is, itself, non- linear (see Fig. 4.44) and because the basis equations also have nonlinear properties.224 4. Numerical modeling solution at old time level t new time step tt at method of lower order, eg., fully upwind max/min values for the marked points " ymax new time step t+ 4¢: method of higher order, e.g., Standard Galerkin x q flux-corrected solution \7 Fig. 4.44: Principle of the flux corrected method after Cirpka and Helmig (1996) (43) x restriction of the discrete fluxes (conservative formulation) 4.5 Special discretization methods 225 4.5.10 Mixed-hybrid finite element methods ‘The discussion in the last few sections has shown that the flux, and therefore the velocity, at the interface of two elements has a very profound effect on the entire solution behavior. The flux represents the most important coupling term for the balance equations derived in Chapter 3. ‘The standard finite element methods first solve the equations for the pressure distribution. This is subsequently used for the computation of the pressure gradient field to obtain the velocity field — the former therefore being less accurate by one order. In contrast to this, the mixed finite element methods approximate the velocity field and the pressure field individually and, thus, they are of the same order of accuracy. This leads a priori to a higher approximation of the flux by one order. We can reach this objective by the following approach [39] According to the finite clement concept, the differential equations are formulated weakly. The single integral equations, however, are weighted with different test functions. Of course, different basis functions can be chosen istics. Unlike the functional equations of the standard finite element methods, those of for the individual unknowns according to the physical characte the mixed methods correspond to a saddle point problem, i.e. the system of equations is indefinit hybrid finite element method (MHFEM). ‘The mixed formulation originally urther development of the method leads to a mixed- consists of a system of functional equations and is reduced to one single functional equation. ‘This can be achieved by the application of the duality principle to the incompressibility condition and to the continuity of the fluxes over element edges. Although the system of equations is larger than that of the mixed formulation, it has the important property of a positive definite — and in special cases even symmetric — system matrix. Because of the incompressibi ty condition, however, this method can only be applied to incompressible fluids From the continuity equations for the individual phases and from Darcy's law, we can derive a pressure equation and a saturation equation (see Section 3.4.2). Using these two equations, we can develop an IMPES concept (implicit pressure — explicit saturation) where the mixed-hybrid finite element method can be applied for the solution of the implicitly formulated pressure equation.226 4. Numerical modeling «= centroid of . . element © = midside node ° " rs Se 7 5 ] Se ep 1p — + pe ep . . 1p —|—4 | | L a) b) ° Fig. 4.45: Mixed finite element discretization: a) pressure field (TP) on the ele- ment edges and (P) in the centroid of the elements, b) flux (9) across the clement edges, c) saturation ($) in the centroid of the elements ‘The next step is the solution of the explicit saturation equation by finite volume ot finite element schemes. The methods must satisfy all the conditions sed in the preceding sections. ‘The dis tion formulates the pressure field by averaging values over the individual el- dis ization for the mixed-hybrid formulation of the pressure equa- ements and along each element edge (Fig. 4.45). The velocity field over the element is chosen within the Raviart-Thomas space RTp and is uniquely de- fined by the fluxes across the edges of an element [30]. Due to the continuity of the fluxes, the velocity field can be described entirely by the fluxes across the element edges of the discretized domain. ‘This discretization method satisfies the local mass conservation and results in accurate fluxes at heterogeneities, for which other methods yield ambiguous fluxes. Extensive research of two-phase flow proc media can be found in Chavent and Roberts (1991) [40], Durlofsky (1993) [62], Huber (1995) [109], Arbogast (1996) [3] and Huber and Helmig (1996) [110]. In Sections 5.3.1 and 5.6, we will compare the mixed-hybrid method with the methods ses in porous previously described, considering the special case of two-phase flow without capillary pressure effects. For the solution of the saturation equation, we will apply the slope limiter method illustrated in Figures 4.37 and 4.38 4.5 Special discretization methods 227 continuity equation Darcy's law a ~ pressure equation saturation equation mixed finite finite volume element formulation formulation explicit solution of the pressure equation the saturation equation hybridization numerical flux scheme slope limiter => pressure field = saturation distribution => fluxes = relative permeabilities Fig. 4.46: Structure of the presented IMPES method (Huber and Helmig (1996) (110)5. Comparison of the different discretization methods ‘We will now examine the discretization methods described in Section 4.5 with respect to their solution behavior for coupled multiphase processes in porous and strongly heterogencous media. According to the previous section, these methods are ~ the Standard Galerkin finite element method (SG -FE) ~ the Petrov-Galerkin finite clement method (PG-FE) the Fully Upwind control volume finite element method (FU-CVFE) ~ the Fully Upwind finite volume method (subdomain collocation/ FU-box). In order to illustrate strength and weaknesses of the individual discretization methods, we must compare their accuracy and, in particular, their physical interpretation of the coupled processes. Special attention is required for the spatial and temporal variation of convective dominant and diffusive dominant 5.1). Primarily due to the strongly nonlinear behavior of the respective isothermal and non- transport processes due to pronounced heterogeneities (Fi isothermal multiphase flow and transport processes, it is impossible to test all the components simultaneously. Therefore, we have decided first to se- lect examples where analytical or quasi~analytical solutions exist, Finally, we present test problems where the (correct) physical property can be de- duced from the constitutive conditions. Again, we base our investigations on the two-phase flow equation, which, as we have already mentioned, is complex from a mathematical and numerical point of view and can easily be transferred to the transport of components or heat. In the case of the pressure-saturation formulation for two incompressible Pe s—i<(‘“‘“‘i‘asCsS230-5, Comparison of the different discretization methods a) ae DNAPL Inftratin low DNAPL saturation matrix water — matrix |constitutive relationships: c.) b) = AI) crsoec, i Societe 7 Hy is sree PYS) z [Span iy” : — ars, ie Peis.) = Ue ator saturation Sw Fig. 5.1: a) Domain of two-phase flow: DNAPL infiltration, b) relative permeability-saturation relationship, c) capillary pressure-saturation re- lationship fluids (Sec, 3.4.2), the application of Gauss’ integral theorem with W = 0 to T'pa (a = n,w) yields the weak form of the two-phase flow equation: Wetting phase: LpusSn):= f Wee dG—f gradW -F, dG @ é + f WFRy-ndP-f Wry dG, (6.1) é Pie where Uy = —¢ dw Sw Py = 0 AvK - (grad pw — ev 8) 5 Aw = He Tw = Cw Gu 5.1 Discretization 231 Non-wetting phase: L(Pws Sn) = fw ac [ grad W-F, dG é é + [wee nar— far. ac, (5.2) Tien G where Un = ¢ On Sn Fy = —0n An K (grad py + grad p.— ong), An = em oe Tr = On In The boundary conditions (= I'paUI'va, a =n,w) are Pw =8py on Tw; Fy-n=gy, on Tyw Sn=8pn on I'pnj Fa-n=y, on Ivy (5.3) and the initial conditions are Pw (2,0) = Bou(t); Sn(#,0) = gon(e). (5.4) ‘These are the basic equations for our further investigations. Now, it is our objective to find a general discretization integrating all four methods. 5.1 Discretization ‘The investigated solution domain can be described by 1D, 20 or 3D clements. We have selected line elements and quadrilateral elements in order to be able to compare the discretization methods directly. In addition to the perme- ability K, all the parameters dependent on the nodal values of (py, Su) are formulated node-specifically within the solution domain. The basis functions can be described with linear Lagrange polynomials (Sec. 4.2.1). ‘The time integration algorithm applied here is the implicit Puler scheme. ‘The ma- trix of the time dependent term is approximated with a lumped mass matrix (see Sec. 4.2.3). MO s—sS232 5. Comparison of the different discretization methods 5.1.1 Finite element Galerkin method In this section, we will develop a general finite element Galerkin formulation for the mentioned two-phase problem. Consequently, equations (5.1) and (5.2) are formulated in the following way with the partial integration for the node i Wetting phase: ives) = = 4 f weehe) ag + J eaam, {ew Aw K [gradu — ewgl} dG @ / Ws ou du AG — mys = 0 (5.5) é Non-wetting phase: pe, Sn) = of wes dG + [ grad W; + {oy An K -[ grad py + gradi. — on g)} dG é =f Mendy AG ms = 0 (5.8) a riers] / Wi AgK «(grad py + ben gradpe— oak) nd? , Tye aeé{w,n}. (5.7) According to Section 4.2.1, the approximation of the process vectors u(Pwi, Sni, Pri, gi) With the basis function Nj is =Suno) , xeG (5.8) ‘The gradients of the process vectors at the patch of node i can be formulated with (5.9) DMG) = 1; grad (=™0) = j i 5.1 Discretization 233 a | —~ | Fig. 5.2: Patch volume G; with node point i in the following way: grad )> uN; = (uw; ~ uj) grad N;, (5.10) i afi where grad $0) Nj = Sw; - vi) grad; 7 im grad ) pj Nj = Y7(p2j — pei) grad Ny j uA grad Ya; Nj = (gj ~ gi) grad Nj (5.11) a itt If we insert equation (5.11) into equations (5.5) and (5.6), this yields the discretized two-phase equations: Wetting phase at the patch of i: (Ss 06}? = [5 aul SV = SW HET) (0h os — ae o) [grad hy grad nya apt ac 3 (Ow Ww) Pt Vi = my:234 5. Comparison of the different discretization methods Non-wetting phase at the patch of i: _ ntl ty, {[Sn en]?! — [Sn on]? lav = Dap eth) + @yY — py) = (otf oj — ott os} Jisraa W,-K- grad Nj)! gt aa é +{on dn)P** Vi mini, (5.18) where Vi / Ni; aC (5.14) é 1 is the set of those neighbor nodes of node i whose integral with respect to equations (5.12) and (5.13) is non-zero. Provided that the density with respect to gravitation is averaged arithmetically along the edges (lis), 1 Gaij/2 = 5 (ai + Gas) » (5.15) in addition to the nodal values, the gravitation terms in equations (5.12) and (5.13) can also be written outside the integral. Besides, in the case of het~ erogeneous systems, the permeability K is weighted harmonically nodewise along the element edges (li;) [100]. ‘Thus, values for Aq and gq are deter- mined along the element edge (jj), and the integral from equations (5.12) and (5.13) can be written as = [{svaa W; KK» grad Nj)Aada dG (5.16) @ Aaj Sei [-(oraa W;-K grad Nj)dG — 7% This method is also termed influence coefficient technique (Dalen (1979) [50], Forsyth (1991) {73]). The density is independent of the saturation. Therefore, for simplicity reasons, gq is weighted arithmetically along lj;. ‘The mobility \4,; must be determined at a point within the domain of Wi and N; which remains to be specified. A and B in equation (5.16) 5.1 Discretization 235, represent variables which must be identified with the applied discretization methods. Having inserted equation (5.14) into equation (5.12) and (5.13) with the help of equation (5.16), we can write the general Galerkin finite element formulation in the following way: Go Sat Sho vat wey!) = (tyr atlSy ell — 15, ont A YP" U0 onl? ~ 1S onl? term 1 + DO Macc ay (ah — eh ie term 2 = (2ai dai) Vi + matt , term3 term 4 we {w, n}, (6.17) where ¥at! = pat! + banbeit! — eaigi » The formulation of equation (5.17) shows that only the mobility term Adj and the transmissivity integral 78; in term 2 differ depending on the respective discretization method. In order to simplify additionally, we assume that the term (Af) is constant for each integral represented in equations (5.12) and (5.13) along the element edge hij. For the Standard Galerkin method, the Petrou-Galerkin method and the Fully Upwind control volume Galerkin method, the differences of. dA, jj and Vij Will be discussed in the following sections [100]. 5.1.1.1 Standard Galerkin method (SG-FE). The Standard Galerkin method is characterized by the fact that the b: functions Nj are selected as test functions W;. If we assume that the mobility is weighted arithmetically along the element edge lj; (sce Fig. 5.2), this yields for the 1D case SC (5.18) Figure 5.3 shows a schematic of the correlation of the mobility term and the transmissivity integral. The Galerkin method can only be applied in the case of diffusion dominated flows (see also Sec. 4.5.1).236 5, Comparison of the different discretization methods Standard Galerkin method (SG-FE) term 2a term 2b May = 05 ab = 1 central weighting 7A? = f grad N,-K- grad N; dG ce é =f = bai + Aas) Fig. 5.3: SG-PE: Relation between mobility term \ and transmissivity integral in the 1D case 5.1.1.2 Petrov-Galerkin method (PG-FE). The intention of the Petrov Galerkin method is to guarantee convergence towards the physical solution by the upwind weighting of the mobility. In the following, test functions W; higher by one polynomial degree than the basis function (see See. 4.5.7). For the 1D case, according to equation (5.18), they can be formulated as follows: War = Net+donFq sk {ij} andae{w,n} , (5.19) where Fg = 4(#?—%) ; # = (w — a4)/(x; — i) . In the case of a Petrov- Galerkin formulation, the upwind coefficient &2,x (let k = é) can be defined for each phase a as: —1 if (pag — Yor) <0 Gak = 0 if (oj — vai) = 0 ,ae€{wu,n} , (5.20) 1 if (Paj — Pai) > 0 where Pai and tej are known from the previous iteration step. Pro- vided that a two point Gauss quadrature rule with the Gauss points ath (1 + Jy) (2; — 2%) is used for the integration of equation (5.16), 6 is determined by 5.1 Discretization 237 a! Aa = ghei— gai (5.21) if ‘is the upstream node of phase a. Figure 5.4 shows the upwind weighting of the mobility (see also Sec. 4.5.6). If the upwind coefficient a = 0, PG-FE Petrov-Galerkin method (PG-FE) term 2a term 2b Nang =a Yas = 108 two-point Gaussian quadrature rule OG = f grad Was K« grad Nj dG Mg = Was = Ni - AFF, a € {w,n} Bre Daj if 26 ai — vos) < 0 Braj ~ Por if YP (ay — Yai) > 0 300i + Aaj) if YE Was ~ Yai) = 0 upwind coefficient 1 dgeZra- ba + only for the convective term Fig. 5.4: PG-FE: Relation between mobility term and transmissivity integral 7 in the 1D case and SG-FE are identical. ‘The generalizations for the 2D or 3D case have already been discussed in detail in Sec. 4.2.2. 5.1.1.3 Fully Upwind control volume finite element method (FU- CVFE). The FU-CVFE formulation combines the Standard Galerkin method for the approximation of the transmissivity integral (8) with an upwind weighting of the mobility (A) along the element edge (I;3) (see Fig 5.6). For a fully upwind node, the mobilities can be determined by: nee = { Aes iP ty Wop —Yal) $0 {wn}. (6.22) “ Aaj if rij (Woz — Yai) > 0 ‘The computation of the mobilities in equation (5.22) corresponds to the posi- tive transmissivity condition after Forsyth (1991) [73] and will be discussed in238 5, Comparison of the different discretization methods detail in the next section. For the 1D case, Figure 5.5 illustrates the selection of the upwind weighted mobility and the transmissivity integral Pully-Upwind-Galerkin method (FU-CVFE) term 2a term 2b MM, = Ue ap = fee Fully-Upwind (FUG) FUG = f grad N;-K- grad Nj dG é@ (Godunov scheme) { Yet if 729 (oi Wai) S 0 \rua = Aaj if EY (ay Wai) > 0 Mi Fig. 5.5: FU-CVFE: Relation between mobility term \ and transmissivity integral yin the 1D case ‘The computation of the mobilities for the 2D case is shown in Figure 5.6. Provided that we apply the midpoint rule for the determination of the trans- missivity integral, we can use the mobility at the integration point (SP,;), dependent on the conditions formulated in equation (5.22). 5.1.2 Subdomain collocation finite volume method (box method) In analogy to the discussion in Section 4.2.4, we derive a finite volume formu- lation based on equations (5.1) and (5.2). If we use the control volume/box B; © G as the subdomain of G containing node i with a piecewise smooth boundary 08;, the subdomain collocation method, with the weighting fune- tions: 1 ifxeB 7 meer { ones (5.28) 5.1 Discretization 239 element e edge (ij) MSP, _... center of edge (1j;) Fig. 5.6: Sketch of a quadrilateral element with the relevant quantities for the evaluation of the appearing integrals as shown in Table 4.1, yields equations (5.1) and (5.2) which can be written as: Wetting phase: [Snow]?! — [Snow]? Bil = ~ fea KC grad pit — oft*),m A ~ (ou qu)! [Bil (6.24) Non-wetting phase: ~ Sree]? = [Spent S134 = 7 f oni Ant K( grad pat! + grad p?t! — ont g)indP oR, = (Cn an)P* [Bil (5.25) In the following, we must determine how the control volume Bj, the so-called box grid, can be derived from the finite element grid (sce Fig. 5.7). The latter is constructed from the center of gravity of each element and the midpoints of its edges. Figure 5.7 illustrates this method. The method mentioned above is also called node centered finite volume method or box method because cach node (i) of the first grid (finite element grid) can be uniquely assigned a box240 5. Comparison of the different discretization methods control volume integration path subdomain center of gravity of element e portion of element e which belongs to control volume at node i integration point Tj, i for discrete flux i - j inside element e — edge 1(j) j Fig. 5.7: Construction of a control volume (B;), even at the boundary of G. In practice, the global stiffness matrix is constructed according to the finite element formulation, i.c. all line integrals within an element are computed by a loop over all elements. ‘The integral over the segment of a straight line is approximated by the midpoint rule, i. the value at the midpoint of a straight line’s segment (integration point) is multiplied by the length of the corresponding box boundary (see Fig. 5.7). ‘Thus, the integration of equations (5.24) and (5.25) over a box B; yields: 5.1 Discretization 241 Gail Spt" Sass paths! ~ CDP (8s eal = 15 eal} 1B ee term 1 ~ LWP NEG? cass Ss Wap? — vat) $e term 2 — bai dat Bil Imai term 3 term 4 ow € {w, n} (5.26) where wy? = K grad Nj ndP° (5.27) OB\I na vat’ = Pui + banvtt — pai ge. (5.28) nn is the set of neighbor nodes of § whose box share an interface with By, ic whose respective integral 7£4 is non-zero. (taj ~ Wai) is the direction of the discrete flow of phase a. The product must be considered in analogy to the finite clement formulation, ‘The Fully Upwind finite volume method (FU-box) is given by: PUB { Aai if (taj ~ Pai) > 0 7 Udes if (ei = Yai) <0 Note that the integral over the interface 0B; 1B; of box B; is of the same magnitude as the respective boundary integral for box Bj, but has the op- (5.29) posite sign. Hence, the method is locally mass conservative at each control volume (box) (see Sec. 4.1.3). ‘The only difference between the CV-FE formulation and the box formula- tion is that the former sums up over all j #7 and thus also accounts for the diagonal term (see Fig. 5.6). This means that the CV-FE determines the convective part, represented by term 2 (eq. (5.26)), by a 9~point stencil approximation, compared to a 5-point stencil approximation in the case of the FU-box. Figure 5.8 gives an overview of the formulations of terms 2a and 2b for the 1D case.242 5. Comparison of the different discretization methods Fully Upwind finite volume method (FU-box) term 2a term 2b Yauj = AG? ab = 1? if (Bag —Pai) 20 75 = Jon, K grad Ny +n (Puy — Was) <0 wer={) i re B if r¢B PT Fig. 5.8: FU-box: Relation between mobility term \ and transmissivity integral 7 in the 1D case 5.2 Boundedness principle — discussion of a monotonic solution ‘The discussion on the following pages may not be complete. However, it is intended to help understand things better. A discretization scheme is termed monotonic if the solution does not show oscillations. Hence, we must inves- tigate how the discretization nodes p&?! and S"#! must be formulated at the patch node i at the time ¢"+1, depending on pit', pl; and Srv, SP, so that no local marima and minima occur in the solution (see Forsyth and Kropinski (1994) (74]). In orde s (5.5) and (5.6) mentioned below, we make the following to simplify the problem a little bit, for the term in equat assumptions: ~— homogeneous node: ‘The node i is homagencous if Kj =K; for jen 5.2 Boundedness principle — discussion of a monotonic solution 243 and if all nodes in n; show the same constitutive relationships for mobility and capillary pressure Ma(Sa)); = Aa(Sa))i for j En: (Pc(Sw))j = (Pe(Sw))i for § Em. ~ internal node: The definition of an internal node requires that all nodes j and the patch node # are not situated at the boundary. ‘Thus, for the permeability it follows that Ki 40 and K; #0 forjen. According to Section 4.1.2, a monotonic discretization can be obtained with POI” S {Pon Put'} Spur? for jen Sm” < {92,58} < 5m for Fey, where 0 for j En; aye ie ag = ° (5.30) > 0 for jen 0 > osnyt ~ represent the monotonic functions of equation (5.17),244 5. Comparison of the different discretization methods non-monotonic solution 8, wi js _-- monotonic solution Fig. 5.9: Monotonic and non-monotonic solution for the discretization nodes at the patch node ¢ For a monotonic solution, Figure 5.9 illustrates very well that the numer- ical flue g of a monotonic method must not decrease at node j nor increase at node i. Provided that at the time t” Wetting phase: Put 5g, Aut > 9 (5.31) Ope: as", Non-wetting phase: Bini ; (5.32) OP; ~ the necessary and sufficient condition for the monotonic solution behavior at the time t?*1 is at the node j: Wetting phase: gui F 5 20; 5.33. apne? > 2 (5.33) Non-wetting phase: O9ni 8ani 2 05 a 30 5.34 dapat > asast * (5.34) 5.2 Boundedness principle — discussion of a monotonic solution 245 at the node i: Wetting phase: ger S° (5.35) Non-wetting phase: Ogi paar S04 <0. (6.36) In order to compare the discretization methods shown in Figures 5.3, 5.4 and 5.5 with respect, to their monotonic behavior, we will differentiate the integrals from equation (5.5) and (5.6) with the midpoint rule first, This yields the following terms: Wetting phase: (differentiated with the midpoint tule) node j: = 00s woos aa (5.37) nhl yo np) Dag = ous reget (vat — yet] [ar (5.38) a node i: = oui weg abet (5.39) by plum ~bwij aM ” gant _ Bont fynti — yntty Aad Ou (if) Yui Vo, it ed. x yma [wey ] asevt (5.40)246 5, Comparison of the different discretization methods Non-wetting phase: (differentiated with the midpoint rule) node j: Bie = ennrhs xg" Gan a anantt Agni Bott fyntt _ yatt genet = ni Ing [ony — oR as 0} apt Angi oPej 5AD FOnij his Xn} on (5.42) node i: Agni Bnt1 Anti (5.43) ar = Onis Insp naj put x gn ob ytemp Sa = Onis ay Mis OSni on Batt fynti — net) nis +E ena Uo (vat? — dnt] aE sen ap ntl ant LV ones meat ne ion (5.44) According to the discussion in Section 4.3.4, the saturation equation of the second phase is more difficult, but at the same time also more interesting because there is a convective, as well as a diffusive term (see eqs. (5.42) and (5.44)). Therefore, the derivatives at node i are investigated in detail for the non-wetting phase. They can illustrate the differences of the discretization methods with respect to the monotonic solution behavior at the discretization node. In the case of a single-phase flow at node i, e.g., with Sui = 1 (pure water flow), the formulation is always monotonic and conservative [24]. Thus, we can directly deduce from equations (5.37) and (5.38) that the integral must always be : Wj 20 (5.45) This is the case if the element geometry is configurated in such a way that a positive transmissivity (cf. Forsyth (1991) [73]) is guaranteed, i.e. negative 5.2 Boundedness principle — discussion of a monotonic solution 247 coefficients of the permeability tensor depending on the mesh geometry do not occur. Standard Galerkin method (SG-FE) In the case of the Standard Galerkin method, the mobility is weighted cen- trally. Provided that term 2b is equal to or greater than zero (ij > 0), this yields the following correlations if we insert the results illustrated in figure 5.3 Non-wetting phase (Standard Galerkin method (SG-FE)): Be = ~Donsraeaggent a sa Put JEN ni lum 7 7 gent nit Ay of Mi” + ons ofepe fat - ™ Jen dp. ~ enis 18G041 aegis tt ae oy | xe id ast S The second condition (Sr) is satisfied only if (watt vn) 4 Sa Agger nt > ‘ (5.48) ic. if the capillary pressure-saturation gradient representing the diffusive part of the two-phase system dominates, Equation (5.48) describes a multiphase Peclet number [100] which accounts for the dependence of the mobility on the ratio of convection and diffusion. Thus, it becomes clear that the Standard Galerkin method only leads to satisfying results if the capillary pressure-saturation gradients are sufficient. In the case of problems with weak capillary pressure effects (sand~gravel aquifer, soil with a relatively uniform grain size distribution and fracture systems (see Ch. 2)), this formulation does not yield a monotonic solution behavior, as will be seen from the comparison of the different methods in the next section and the test problems in Section 5.3.1 Petrov-Galerkin method (PG-FE): In the case of the Petrov-Galerkin method, depending on the flow direction,248 5. Comparison of the different discretization methods the convective flux terms are weighted by a test function of higher order. For the numerical flux of the non-wetting phase at node i, this yields the correlations: Non-wetting phase (Petrov-Galerkin method (PG-FE)) Oni x onig HOG MT Nsentemtl < g (5.49) bps convective part b yplump = My} Onis) iy 1 anne PGnsi fynti — yng? 1 Ang +0 eng rag [WR — vat) 5 ae Jeni mn convective part nt nth ycontentt AP, =~ DY ons 178 nih ase jen diffusive part <0. (5.50) According to Section 4.5.7, the weighting function of higher order (Wi = fo abe Ni — akg) yields a diffusive term (cf. Helmig (1999) [94]), i.e, for = 0, 7? < 0, which corresponds to the upwind-coefficient (a). Thus, the This kind of discretization cannot condition from equation (5.50) is sat uniquely guarantee that, on the conditions mentioned above (see Forsyth (1991) (73]), the discretization is always conservative (yj > 0). This aspect will be further investigated when we will consider heterogeneities (see Sec. 5.4). Fully Upwind Galerkin method (FU-CVFE): Following the discussion in Section 4.5.1, we will consider the upstream dis- cretization node of the mobility A because 4 represents the nonlinear part of the convective flux term. 'Term 2b is approximated according to Figure 5.5. In analogy to our previous investigations, this yields 5.2 Boundedness principle — discussion of a monotonic solution 249 Non-wetting phase (Fully Upwind Galerkin method (FU-CVFE)): fn > ovis afyenes MYGatt <9 (5.51) oR jen Sgn G yplump agnst = enc ay May APUG nti + Denis AYE" min (0, np — yngty Panis jen apy ryan yeua ns aa DY ons oF Me ‘SG-FE mothodwibout ML 2 oa SG-FE method with ML, z PG-FE mathod 6 FUCVEE method & 064 \ FUsbox method < \ mixed FE method a 1 e \\ analyeal saluion E oa \| oO \ | x HE o2+4 - & = 0.0 T T T T T ° 50 100 150 200 250 300 X [m] Fig. 5.14: Buckley-Leverett problem (Brooks-Corey) The artificial diffusion resulting from these methods leads to a smear- ing of the saturation fronts. Since the nonlinear convective equation is self- sharpening (entropy condition, see Sec. 4.4), the effects of diffusion are of decisively less importance for nonlinear systems than for linear systems. In accordance with the discussion in Section 4.5.7, the Pelroy-Galerkin method (with « = 1.0), the Fully Upwind Galerkin method and the Fully Upwind box method show an approximately equal solution behavior. So-called elliptic or diffusive terms, such as the capillary pressure de- pendent term in the multiphase system of differential cquations, however, do not cause particular problems. The selection of an artificial capillary pressure gradient (artificial dispersion term) depending on the problem is difficult to describe (see Fig. 5.16). If the capillary pressure gradients are too small, the front shape is not represented correctly and strong oscillations occur. ‘These oscillations can be reduced by the selection of larger capillary pressure gra- dients, which leads to stronger effects of diffusion. If, however, these effects are too strong, the front velocities increase decisively. Again, the numerical solution does no longer correspond to the analytical solution256 5. Comparison of the different discretization methods 30 e dp/4S, = 6.0 Pa 28 @ & 20 a a 11 epxas.=-2.0Pa a > 10. & < | dpJd8.=-1.0 Pa Ss a os: & [dpjas, =-0.1 Pa ° 00: F 00 02 04 06 08 10 WATER SATURATION S, [-] Fig. 5.15: Capillary pressure-saturation relations with different values for the maximum capillary pressure (linear approach) 10 oe x = = 4,0 Pa @ os 2.0 Pa é (le cap. pressure) g & 0.6 = 2 — 045 é o B oo] S 0.0: T T T T T ° 50 100 150 200 250-300 X [m] Fig. 5.16: Influence of the capillary pressure on the solution behavior of the SG- FE method 5.3 Comparative study of the different methods in homogeneous porous media 257 For a final evaluation of a numerical method it is not sufficient to exam- ine only the monotonic solution behavior. Moreover, we must prove that the numerical solution gradually approximates the solution of the model equa- tions (analytical solution) if the length of the discretization intervals steadily tends to zero. For the monotonic solution methods for the relative permeability- saturation relation after Brooks-Corey, Figures 5.17, 5.18 and 5.20 illustrate such a behavior, caused by a continuons reduction of the element. lengths. ‘The comparison of the different methods again shows that the application of an upwind method of higher order increases the convergence velocity and thus improves the front veloci 2 oa — anayyicalsouton 2 WATER SATURATION S§, [-] 2 6 0 50 100 150 200 250 300 X [m] Fig. 5.17: Convergence behavior of the PG-FE method (Brooks-Corey) ‘The investigations have shown that, with the upwind method discussed in Section 4.5, the Buckley-Leverett problem can be computed satisfactorily for a linear, as well as for a nonlinear problem. Mass conservation and front velocity are approximated in a physically correct way.vation methods 258 5. Comparison of the different discreti 1.0 n — 16 slemenis 22 elements 64 oiamente anaiyical solution WATER SATURATION S,, o 8 & OE L 1 e 5 T T T T T 50 100 150 200 250 300 X [m] Fig. 5.18: Convergence behavior of the FU-CVFE method (Brooks-Corey) 's — McWhorter ure effe 5.3.2 Multiphase flow with capillary pr: problem McWhorter and Sunada (1990) [159] have developed a quasi-analytical so- lution for the computation of the instationary displacement process of oil a one-dimensional horizon- by water, taking into account capillary effects tal system (Fig, 5.21). We selected this example in order to examine the influence of capillary forces, which do not occur in the case of the Buckley~ Leverett problem. We apply only the upwind methods (Petrov-Galerkin and Fully Upwind Galerkin) because the other methods do not show a satisfactory solution behavior for the convective dominant problem. Generalizing equa- tion (4.81), we can describe the two-phase flow behavior with the partial differential equation Su, dw OSw a aS) Ox D represents the dispersion tensor (5.53) kenK fu dpe. Dw) = Ede 5.3 Comparative study of the different methods in homogeneous porous media 1.0: S o8- = laments é slomenis 2 oe = ~ 64 elements = — ayia sso 5 E os a G # o24 =< = 50 100 150 200-250-300 X [m] Fig. 5.19: Convergence behavior of the FU box method (Brooks~Corey) and fu the fractional flow function. qi(2,t) describes the flow of the wet- ting fluid qu and of the non-wetting fluid gq at a specific point and is path independent The boundary and initial conditions for the displacement. process of a hon-wetting by a wetting phase can be described by = WO Q= ACE — Sy(co,)=S; — Sw(z,0)=5;, (6.54) where A is a function of Sp With the fractional flow function formulated by McWhorter (1971) (158) hike PON= TR 7 (5.55) where and R=%, qo 259260 5, Comparison of the different discretization methods 1.0 F 084 lemons 5 ements g ements & 064 — analytical souton « D & 04- a ia B o24 < = 0.0 T r T T T 0 50 100 150-200-250 300 X [m] Fig, 5.20: Convergence behavior of the mixed-hybrid FE method (Brooks-Corey) LL ater oil rs \ \ \ ' \ PL: and equation (5.54), equation (5.53) can thus be solved quasi-analytically. If we account for condition (5.55) from equation (5.54), we can formulate be 2.6m Fig. 5.21: McWhorter problem the continuity equation for the wetting phase in the following way: 5.3 Comparative study of the different methods in homogeneous porous media 261 OSw “Ot AtF(1 ~ nye If we introduce the independent variable \ = , and provided that q is defined by the boundary condition for the flow, the original equation (6 53) can be written as an ordinary differential equation where Sw = So Su = S; For the time dependent saturation profile, this yields 2(Sq,t) = ACR F8 mieg ad, @ where and j, = le =fR eS Ish The flow qu(0,t) results from é l won [ame Fy (5.57) (5.58) (5.59) If the functional dependence of 5(p), krw(Sw) and kyo(Sp) is arbitrary, the formulated integrals can only be solved numerically. Therefore, the solution described above is termed guasi-analytical. For the numerical formulation, cf. Moritz (1993) [165]262 5. Comparison of the different discretization methods Table 5.3: Fluid properties and simulation parameters fluid_properties water density ou = 1000 [kg/m] oil density on = 1000 [ky/m*] Hw = 0.001 [kg /(ms)] 001 (ka/(ms)] dyn, viscos. water dyn, viscos. oil Ba boundary conditions om: boundary water saturation Su = 1.0 [-] Pn = 2-10° [Pa] oil pressure initial condition water saturation ation space discre step size Ax = 0.01 [m] length (2604) L = 2.6 [m] time discretit step size Al = 100 [3] period of time (1004t) T= 10000 [s] ion. Table 5.4: Solid matrix properties and constitutive relationships abs. permeability k 197° porosity 0.30 pore size distr. index » H 2.00 entry pressure pa [Pal 5000 residual saturation = Su a 0.00 residual saturation Snr a 0.00 rel. permeability ky(Sw) [| Brooks~Corey model ‘orey model Pe(Sw) ‘The space discretization is done with 1D elements, the time discretization is based on the implicit uler method. 5.3 Comparative study of the different methods in homogeneous porous media 263 1.0- i POE memo Yo oa FU-CVFE method Q efor E os é g E oe & i & 024 = 0.0 00 x im) Fig. 5.22: McWhorter problem: saturation profiles at four selected time steps ‘The system is chosen in such a way that its right boundary is not influ- enced by the inflow. It is assumed not to be conductive. ‘The multiphase flow is exclusively controlled by the Dirichlet boundary conditions (p and $). 'Chis results in a counter current flow across the open boundary at zo. Figure 5.22 compares three selected time teps with the quasi-analytical solution. Figure 5.23 shows the respective water inflow. Above all, the exact representation in the vicinity of the left boundary for the boundary condition Su = 1.0 is of decis numerically difficult. boundary case which in practice occurs at the infiltration ve importance because the phase distribution there is a point of oil and at the boundary of each oil lense. The comparison shows that the representation of multiphase flow with capillary pressure (convection-diffusion problem) can be assumed to be cor- rect. Of cow se, we can expect similarly good solutions for the other dis: cretization methods discussed above,264 5. Comparison of the different discretization methods 120-7 Pio PG-FE method £ 1004 FULCVFE mated E — anayical sation 804 2 = 604 o 2 404 gs 3 204 00 T T T T 00 20 40 60 89 100 TIME t [10's] Fig. 5.23: McWhorter problem: boundary fiux rate q at ro 5.4 Heterogeneity effects In the case of infiltration, distribution and remobilization processes in natural aquifer systems, the geological structures (layering, deposits, faults, fractures etc.) are very important for isothermal and non-isothermal multiphase pro- cesses (Fig. 5.1) The parameters which can be directly deduced from the heterogeneous structures, such as permeability and porosity, have a strong effect. (heavily oscillating coefficients in the coefficient, matrix) on the solution behavior, as well as the constitutive correlations which are deduced from the fluids and the heterogeneous media. ‘The largest difficulties arise from primary variables which, depending on heterogeneities, show jumps (discontinuities). In order to elucidate the correlations, we consider a simple one-dimensional two-phase flow at the interface between two media with different. permeabilities and porosities. For the solution of the flow problem, described by equations (5.1) and (5.2) (2nd order in space), we need two transition conditions at the interface. They can be deduced from the 5.4 Heterogeneity effects 265, ~ continuity condition the flux of the phases at the interface must be equal Got Swit 3 Wn = nit (5.60) and the condition that ~ intensive state variables are distributed continuously the capillary pressure at the interface is equal Pcl = Pelt (5.61) ‘The second condition is only satisfied if we have a two-phase system on both sides of the interface. According to the discussion in Section 2.3, we can formulate the capillary Pressure-saluration relations depending on permeability and porosity with the Leverett function p, = o(4)"'/? J(Sw). For the investigation of the two-phase flow behavior at the interface between two media, Pigure 5.24 shows a capillary pressure-saturation relation after Brooks and Corey, and Figure 5.25 a capillary pressure-saturation relation after Van Genuchten The relationships are discussed in detail in Section 2.4. Domain (1) outlines the medium of higher hydraulic conductivity, and domain (I) the medium of lower hydraulic conductivity. ‘The figures distinguish two cases. ~ Case 1 The non-wetting phase (n) flows from a domain of higher (I) to a domain of lower hydraulic conductivity (II) (Fig. 5.24 and Fig. 5.25b), — Case 2; The non—wetting phase S, flows from a domain of lower (II) to a domain of higher hydraulic conductivity (I) (Fig. 5.24c and Fig. 5.25¢). If we apply the Brooks-Corey relation, the capillary pressure (pe) at Sy = Tis equal to the entry pressure (pa). For the capillary pressure-saturation relation after Brooks and Corey (sce Sec. 2.4.2), the entry pressure pay ox Parr represents the pressure necessary for the non-wetting fluid to displace the wetting fluid. In the case of a Van Genuehten relation in Figure 5.25, however, the capillary pressure at Sy, is equal to zero. First, we will discuss case 1, Figures 5.24b and 5.25b. Applying the Brooks-Corey formulation, we must additionally distinguish two conditions:266 5. Comparison of the different discretization methods (a) K,>Ky (b) Si<8,S1—* §y =1 © p Sur Si, Swat Sw 1 Fig. 5.24: Capillary pressure-saturation relation after Brooks and Corey (BC) for a two-phase flow at the interface between two media The infiltration of the non-wetting phase (n) into domain IT is impossible. NSH Se, Part > Per (5.62) In this case, the water saturation (Syzr) at the interface in domain II is equal to one. Hence, there is a discontinuity between the capillary pressure sition (per) in domain I and the entry pressure (parr) in domain I. The t from the single-phase to the two-phase system is not continuous with respect to the capillary pressure. Only if the condition a tsy (5.63) is satisfied, we can formulate a two-phase system on both sides. If we apply a Van Genuchien relation, however, the transition is continuous. At Sy = 1, both capillary pressures from domain I and IT are equal to zero. 5.4 Heterogeneity effects 267 @ K,>K, {> 4%, case 1 Fil sand] sand II () (c) Sw Se Swit 1 Fig. 5.25: Capillary pressure-saturation relation after Van Genuchten (VG) for a two-phase flow at the interface between two media Condition one, pez = perr, is satisfied in any case. There is a continuous transition from a single-phase to a two-phase system at the interface. ~ The infiltration of the non-wetting phase (n) into domain IT is possible. 1- Sh > Sy Pell = Per (5.64) As can be seen in Figures 5.24b and 5.25b, the capillary pressure distribu- tion is continuous for both approaches. In case 1, the saturation distribution at the interface is discontinuous for both capillary pressure-saturation relations depending on the capillary pressure268 5. Comparison of the different discretization methods In the case of an opposite flow direction (case 2), Figures 5.24e and 5.2 show that the infiltrating non-wetting phase (nm) is not dammed up at the interface. The capillary pressure distribution at the interface is continuous in both cases (p! = p!!). The saturation distribution at the interface is discon- tinuous. If we apply the Brooks-Corey approach, this yields a sudden satu- ration jump, whereas the Van Genuchten approach guarantees a continuous transition Based on Section , we must examine whether the numerical methods presented here approximate the multiphase process at the interfaces between differen tions discussed in Section 5.1. The application of a Brooks—Corey approach 1, geological structures correctly. Again, we will compare the formula- is shown in Figures 5.26, 5.27, 5.28 and 5.29 by a schematic of the four dis- hods for the example of a two-phase flow mentioned above cretization mi for case 1. The pressure and saturation distributions and the weighting func- tion for the infiltrating non-wetting phase (n) have been formulated on the assumption that it has just reached the second domain of no hydraulic con ductivity. Phe total potential Yn is defined according to Section 5.1 5.4 Heterogeneity effects 269 Standard Galerkin method a total potential Vj, Wy = Py + Pam Pa & + 1 . x isd 42, Vel v coy, Agi + Ag mobility 2, aa = ott yO weighting function W=N vy 1 4 i toa itl 2 domain I domain I Ky oT Kn Oy Fig. 5.26: Standard Galerkin dis retization for the non-wetting phase at the in terface between two different geological structures270 5, Comparison of the different discretization methods Petrov-Galerkin method P, total potential Wy, “| = Va= Pw + Pg- PoB x ie i H i isl 92 Vel Ve h, mobility 4, x domain I domain IL Fig. 5.27: Petrov-Galerkin discretization for the non-wetting phase at the inter- face between two different geological structures Fig. 5.4 Heterogeneity effects 271 Fully Upwind Galerkin method total potential ¥, pe Vi= Pat Pg - P,8 = x i iat i, i mobility 4 Wi =a Ayia —— x ia : weighting function W=N ' —— x 2 woof 4 in i domain I | domain IT Ky, oy Ky. On 5.28: Fully Upwind Galerkin discretization for the non-wetting phase at the interface between two different geological structures272 5, Comparison of the different discretization methods Fully Upwind box method P, total potential V, n n . x a wots iat oa Vel Ve | a mobility 2. n ; a Fig. 5.29: Fully Upwind box discretization for the non-wetting phase at the inter- face between two different geological structures 5.4 Heterogencity effects 273 The following correlations can be deduced from Figure 5.26 for the Stan- dard Galerkin method, from Figure 5.27 for the Petrov-Galerkin method, from Figure 5.28 for the Fully Upwind Galerkin method, and from Figure 5.29 for the Fully Upwind box method: ~ At the interface, the element velocities are opposite for all four discretiza- tion methods depending on the gradient of the total potential of the non— wetting phase, element ey Bi-1-di-r <0 —a(ver) element e Vi Bin >0 +a(ve) element er: Yiyr-di = =0 ta(ver) =0 ~ Standard Galerkin method: The mobility for the non-wetting phase results in (Fig. 5.26) element er: AST!5)9) = $ Angina) FAn(inty > 0 element ¢ Miya) = Dandy + Any > 0 element ¢, Anti /2) = 2 nc + An G41) = At the interface, the non-wetting phase is mobile and the flux is directed from i towards i—1. This results in a (completely) unphysical process because at node i, a non-wetting phase (n) does not yet ezists (pit > P{). The flow imposed by the discretization yields an undershooting of the saturation S;, at node i. Thus, the method does no longer satisfy the boundedness principle. Besides, the approximation of the capillary pressure at the interface is wrong because in the case of a central weighting the mobility 4(S) and thus the saturation must be continuous, whereas the capillary pressure must be discontinuous. Petrov-Galerkin method: In the case of the Petrov-Galerkin method, the same problems arise as in the case of the standard Galerkin method. The weighting function shows that the Petrov-Galerkin method becomes problematic if at a patch node, in this case i—1, the velocities are opposite. ~ Fully Upwind Galerkin method: The mobility for the non-wetting phase results in (Fig. 5.28) element er: ASE5)2)=AnGi-ay > 0 element € MUG = ng = 0 clement e, ary n (i#1/2)274 5. Comparison of the different discretization methods In the case mentioned here, the mobility A, = 0 at the interface. ‘This corresponds exactly to the physical two-phase behavior shown in Figure 5.24, The boundedness principle is satisfied because no unphysical fluxes and thus no oscillating behavior of the saturation Sj, can occur at node i Fully-Upwind box method: The mobility for the non—wetting phase resulis in (Fig. 5.28) element ey An(i-2) > 0 clement ¢ Ang -=0 clement e, : APB, ‘The results from the Fully Upwind Galerkin method can be directly trans- ferred to the Fully Upwind box method. Figures 5.26 — 5.29 illustrate that, if the saturation is continuous, the capillary pressure at the interface is approximated discontinuously, which leads to a physically wrong entry behavior. For example, this is the case if the capillary pressure gradient from equation (5.2) is approximated by # grad Sy [7]. If capillary pressure-saturation relations (e.g., Van Genuchten) are applied which guarantee a continuous transition from a single-phase to a two-phase system, the discretization methods presented should not become problematic. As soon as the two-phase front has her reached the interface, the mobilities and thus the fluxes are determined by the saturation depending on the capillary pressure (per = pers). No opposite fluxes occur (qarr = dar With a € {w,n}). However, it must be guaranteed that the mathematical modeling allows for discontinuities with respect to the saturation. The discussion illustrates that, if Brooks—Corey capillary pressure-saturation functions are applied, the mathematical- numerical model concept must guarantee the continuous transition from a single-phase to a multiphase flow at an interface. This is the case only if the conditions formulated at the beginning of this section ( gaz = dni ; Gut = qut1 and per = pert) are satisfied. 5.5 Comparative study of the methods for flow in heterogeneous porous media 275 5.5 Comparative study of the methods for flow in heterogeneous porous media In order to demonstrate the influence of heterogeneous media on the multi- phase flow behavior for the case discussed in the previous section — non- wetting phase (DNAPL) displaces wetting phase (water) from a domain of higher hydraulic conductivity (zone 1) to a domain of lower hydraulic con- ductivity (zone 2) and viee versa —, we select the example shown in Figure 5.30. According to the discussion in Sections 2.4 and 2.7, constitutive relations after Brooks and Corey (Fig. 5.31 and 5.32), as well as after Van Genuchten (Pig, 5.83 and 5.34) are applied on the basis of equivalent parameters (Table 5.6) 0.500 m - ZONE 1 0.355m - ZONE 3 0.000 m. » HHL Fig. 5.30: Geometric configurations with boundary conditions276 5, Comparison of the different discretization methods Table 5.5: Fluid properties and simulation parameters fluid properties density water density DNAPL dyn, viscos, water dyn. viscos. DNAPL boundary conditions x= 0.0 m: flow rate of water flow rate of DNAPT, 2=0.5 m: water pressure DNAPL saturation initial condition water saturation space discretization step length (20 Az) time discretization ze step size period of time (192 At) space dis step size length (20 Az) time discretization ion step size period of time (112 At) = 1000 [kg/m*] @n = 1400 [kg/m] ftw = 0.001 [ky/(ms)] Hn = 0.001 [kg/(ms)] = é Qu = 0.00 [kg/(sm?)] dn = 0.05 [kg/(sm*)} Pw = 2- 10° [Pa] Sn = 0.0 Sw = 1.0 [-] (horizontal) Asx = 0.025 [m] L = 0.50 [m] (horizontal) At = 10 [s} T = 1920 [s] (vertical) Az = 0.025 [m] L = 0.50 [m] (vertical) At = 10 [s] T = 1120 [3] 5.5 Comparative study of the methods for flow in heterogeneous porous media 277 ‘Table 5.6: Solid matrix properties and constitutive relationships sand I sand II abs. permeability k 5.041077 5.26 1077" porosity @ 0.40 0,39 pore size distr. index A fl 3.86 2.49 entry pressure Pa [Pa] 370 1324 VG-parameter a [Pa-*] 2.251078 5.81 - 10-* VG-parameter n iB} 8.06 5.34 residual saturation — Sy, ul 0.08 0.10 residual saturation — Spr fl 0.00 0.00 rel. permeability kr(Sw) — E]_—_(a) Brooks~Corey model (Fig. 5.32) (b) Van Genuchten model (Pig. 5.34) capillary pressure pe(Sw) [Pa] (a) Brooks~Corey model (Fig. 5.31) (b) Van Genuchten model (Fig. 5.33)278 5. Comparison of the different discretiz: ation methods 8 \ 1 \ \ 8 4 |_| CAPILLARY PRESSURE p, [Pa] oo 0204 WATER SATURATION S, [(-] 10 Fig. 5.31: Capillary pressure-saturation relation after Brooks-Corey — savor 5 a hme £ 8 RELATIVE PERMEABILITY &, [-] 00° 02 0408 WATER SATURATION 8, [-] 1.0 Fig. 5.32: Relative permeability-saturation relation after Brooks-Corey 5.5 Comparative study of the methods for flow in heterogeneous porous media 279 we 800 & \ = rT & | = SA uy 6000 @ T 5 RB fl 3 4000-4 = \ > & ~e = 2000 ps 5 a a r~ = s < — O) ia t 1 00 02 «od 0810 WATER SATURATION S, [-] Fig. 5.33: Capillary pressure-saturation relation after Van Genuchten San & 06: 8 > z 3 = Gi oa wu 2 = 5 s a @ 00 02 04 06 08 10 WATER SATURATION S, [-} Fig. 5.34: Relative permeability-saturation relation after Van Genuchten280 5, Comparison of the different discretization methods Figures 5.36 — 5.42 compare the simulation results for the Standard Galerkin, the Petrov-Galerkin and the Fully-Upwind Galerkin method, First, we will discuss the results for the case of a Brooks—Corcy relation - As we have already learned from the previous section, in the case of a Standard Galerkin or Petrou-Galerkin formulation and an approximation of the capillary pressure gradient by 2 = grad Sw, the front behavior at the interface is represented completely wrong for case 1. A Pully-Upwind Galerkin formulation, however, can reproduce the damming up of the in- filtrating DNAPI. phase. Hence, the capillary pressure gradient cannot be approximated by $2 = grad S,, [T]. Figure 5.36 gives an overview of the results. — Vigure 5.37 shows the front behavior in case 1 and Figure 5.38 in case 2 for the three selected discretization methods. Unlike the solution of the Fully Upwind Galerkin. method, the solutions of the Standard Galerkin and the Petrov-Galerkin method show a strongly oscillating behavior at the interfaces. The latter approximate the mobility and thus the fux wrongly (see previous section). Hence, heterogeneity effects cannot be represented correctly. Furthermore, Figure 5.39 illustrates that, if the mass balance at the interfaces is not given (negative saturation), this also results in a | wrong front velocity, The Pully-Upwind formulation reproduces correctly the physical damming up of the infiltrating DNAPL phase at interface 1 | (case J), as well as the DNAPI. front behavior at interface 2 and thus in zone 3. The DNAPL saturation in zone 3 has the same value as in zone 1 Based on the previous chapter, Figures 5.40, 5.41 and 5.42 illustrate that, if capillary pressure-saturation relations are applied which guarantee a continu | ous approximation of the capillary pressure (transition from a single~phase to a. multiphase system), the front behavior at the interfaces is represented cor- rectly also in the case of Petrov-Galerkin formulations. The different front shapes which result from the application of the Brooks-Corey relations on the basis of a Pully-Upwind formulation in contrast to the Van Genuchten functions can be easily deduced from Figure 5.35. It represents the general diffusion coefficient (ky, 4) depending on the water saturation for the pa- rameters of zone 1, Both models correspond globally for the entire saturation | domain after Lenhard et al, (1989) [146], [145]. ‘The result of the simulation 5.5 Comparative study of the methods for flow in heterogeneous porous media 284, 10" _ S coke Corey e jan Geren & 10 g g © a 10 § 10" 00 02 04 06 08 10 WATER SATURATION S,, [-] iB. 5.35: (ken Gee) — Sy-telationships ae with the Brooks~Corey approach shows a lower flow velocity and thus a higher saturation 5, compared to the Van Genuchten approach. The reason is that, up fo a water saturation of Sy ~ 0.45, the general diffusion term of the Van Genuchien approach is larger than that of the Brooks-Corey approach. For Su S 0.45, the situation is vice versa, Thus, at the interface, the DNAPL. saturation computed with the Van Genuchten approach is higher than the DNAPL saturation resulting from the Brooks~Corey approach. On the bas approach represents a mathematical regularization and thus guarantees the is of the discussion in Chapter 2, note that the Van Genuchlen continuous transition from a single-phase to a two-phase system at the in- terface (see also [100])282 5. Comparison of the different discretization methods Summary: ‘The Standard Galerkin and the Petrov-Galerkin method do not represent the correct physical front shape in a heterogeneous system. Besides, the Petrov Galerkin method docs not satisfy the boundedness principle, which it still did in the case of a homogeneous system. Only the Fully-Upwind Galerkin method and the Fully-Upwind box method satisfy every condition [100]. The comparative study has shown that, in order to guarantee the stabil- ily of the numerical solution and for a correct physical interpretation of the multiphase processes in hetcrogencous porous media, only discretization meth- ods should be applied which guarantee the mass balance at the patch volume even in the case of convective dominant transport processes and correspond to the Godunow scheme (Fully Upwind Galerkin method) or the methods based upon this scheme (Total Variation Diminishing method) (see Hirsch (1990) [106}). 5.5 Comparative study of the methods for flow in heterogeneous porous media 283 10 (a) DNAPL SATURATION [] (b) DNAPL SATURATION [] (o) DNAPL SATURATION [-] oe HEIGHT fr] HEIGHT (mn) | HEIGHT [ir] 03 Fig. 5.36: Case 1: DNAPL saturation at the heterogeneity (Brooks-Corey model, “Be grad Sy-formalation): (a) Standard Galerkin, (b) Petrov-Galerkin, (c) Fully Upwind Galerkin method284 5. Comparison of the different discretization methods 5.5 Comparative study of the methods for flow in heterogeneous porous media 285 g 3 ! @) E00 (a) 5 oe \ g g i 5 a i Zz po Fs ah, yf ‘, IN ' P : Pos NY oo oN oR es HEIGHT [m]. 3 é 3 3 s e z é ep e ) 5 () 5 z 5 z & HEIGHT my] Zoe = & & Bee © 5 < (o) 5 2 & on 3 % 1 \ 0s ons oe ons 03 02 omen HEIGHT [m] HEIGHT {mj Fig. 5.37: Case 1: DNAPL saturation at the heterogeneity (Brooks-Corey model, Fig. 5.38: Case 2: DNAPL saturation at the hetcrogeneity (Brooks-Corey model, grad pe~formulation): (a) Standard Galerkin, (b) Petrov-Galerkin, (c) grad p.-formulation): (a) Standard Galerkin, (b) Petrov-Galerkin, (c) Fully Upwind Galerkin method Fully Upwind Galerkin method| 286 5. Comparison of the different discretization methods 5.5 Comparative study of the methods for flow in heterogeneous porous media 287 10 = —— Soe. ‘STANDARD GALERKIN > 3 —— PETROV.-GALERKIN Q i S os. 1 (a) #8 g I E § 2 2 g g | Boz Boe v0 | es ! HEIGHT [m] Fig. 5.39: 1D heterogeneity problem (vertical) with Brooks—Corey model: numer- ical results for grad p.—-formulation after 1650 s = 6 g g ) 5 5 1 : os ous on 086 0: DNAPL SATURATION [-] ) os ans on ass a HEIGHT [rm] Fig. 5.40: Case 1: DNAPL saturation at the heterogencity (Van Genuchten model, grad pe~formulation): (a) Standard Galerkin, (b) Petrov-Galerkin, (c) ) Fully Upwind Galerkin method2885. Comparison of the different discretization methods 5.5 Comparative study of the methods for flow in heterogencous porous media 289 | | 197 104 =o Dos = STANDARD GALERAW i = permov-onterKn } 3. e — FULL uPHnnD GaLERAIN 2 E oc a z o z 2 | Boe 5 ar re z z g 3 aa] Bos a oe oo T >> 1 — ooo one ok HEIGHT (m HEIGHT {m] } SST Fig. 5.42: 1D heterogeneity problem (vertical) with Van Genuchten model: nu- - ea merical results for grad p.—formulation after 1650 s z 00 owed & z s Eon (b) 2 z 3 a oo ow OM om HEIGHT (mi ] z 2 os. } 5 Eos & . z S 02. 3 | a | o oo ow om OR HEIGHT [m] Fig. 5.41: Case 2: DNAPL saturation at the heterogeneity (Van Genuchtenmodel, | grad pe-formulation): (a) Standard Galerkin, (b) Petrov-Galerkin, (c) Fully Upwind Galerkin method290 5, Comparison of the different discretization methods 5.6 Five-spot waterflood problem 4, parallel grid (case 2) diagonal grid (case 1) Fig. 5.43: 5-spot waterflood problem ‘The configuration has been selected in order to examine the mesh-dependence of the methods presented in Chapter 4. We investigate the 5-spot waterflood problem (Fig. 5.43) (e.g., Spivek (1977) (220}), which is often applied in simi- lar cases. In analogy to the Buckley-Leverett problem, for the present example we also compute the displacement of oil (non—wetting phase) by water (wet- ting phase) without capillary pressure and gravitational effects. The initial saturation of oil is assumed to be Sy = 1.0, and the initial condition for the pressure 2- 10° Pa. In the following investigations, a residual saturation is not required (see Pig. 5.44). According to the classical 5-spot problem, two different cases are formulated: — diagonal mesh with one source and one sink and — parallel mesh with two sources and two sinks in order to quantify the influence of the mesh geometry on the numerically caused diffusion error. In analogy to Section 4.2.5, the time discretization is 5.6 Five-spot waterflood problem 291 based on an implicit Buler method (@ = 1.0), and on an IMPES formulation for the mixed-hybrid method. All results refer to the time T = 200 days. Discussion of the results: ao x \ z 08 7 zZ \ a g 06 ~ x z Koy Ka Ay 04 N Ww > N = 02 + s N a +4 © oo ~ 00 02 04 06 08 1.0 WATER SATURATION S,, [-] Fig. 5.44: Relative permeabil saturation relationship after Todd Figure 5.45(a) shows the numerical solution based on the Standard Galerkin~ method. It becomes clear that the front approximation is wrong and that the numerical solution is completely useless due to strong oscillations. If the functions of the initial distribution and boundary conditions, in this case the distribution of the injection rate along the boundary, are strongly curved or only piecewise continuously differentiable, the initial state or the dis to oscillations of the infiltrating saturation front for the Petrov-Galerkin ibution of the boundary fluxes is no longer smooth enough, which leads method. In order to avoid such errors, Helmig (1993) [94] has suggested to distribute the injection rate over several nodes (edge nodes and the neighbor ing boundary nodes) by applying a normal distribution. A comparison of the292 5. Comparison of the different discretization methods results, w! mesh (case 2) (Fig. 5.45 b), shows that the method is mesh independent. are computed with the diagonal mesh (case 1) and the parallel 5.6 Five-spot waterflood problem 293 Table 5.7: Fluid properties and simulation parameters fiuid properties water density oil density dyn. viscos. water dyn, viscos. oil boundary conditions at the edge (2, y) oil pressure flow rate of water at the edge (2, y) = water saturation flow rate of oil boundary conditions at the edges (#, y) = oil pressure flow rate of water at the edges (z,y) = water saturation flow rate of oil condition water saturation space discretization step size (Az = Ay) length (16x) ation. time discret step size period of time (200At) Pw = 1000 [kg/m] Pn = 1000 [kg/m] Hw = 0.001 [kg/(ms)] Hn = 0.001 [kg/(ms)] (case 1) (0m, 0m): Pn = 2-10° [Pa] Gu = 0.12 [kg/s] (300m, 300m): Su = 0.0 [-] Qn = —0.12 [kg/s] (case 2) (Om, 0m), (300m, 300m) : Pn = 2-10° [Pa] qu = 0.12 [kg/s] (300m, 0m), (Om, 300m Sw = 0.0 [-] Gn = —0.12 [kg/s] Sw = 0.0 [-] Ax = 18.75 [ L = 300 [m] At Tv ‘Table 5.8: Solid matrix properties and constitutive relationships abs. permeability & — [m?] 1077 porosity rel. permeability kr [|] _ Todd model (Fi é f 0.20294 5. Comparison of the different discretization methods ‘The Fully Upwind Galerkin method and the mixed-hybrid method do not lead to such problems within the infiltration domain because the flux, i.e, the flux boundary condition, is directly integrated into the formulation. In the case of the Fully Upwind Galerkin method or Fully Upwind box method applied here, the upwind coefficients are computed upstream (see See. 4.5.4). A comparison of the saturation fronts shown in Figures 5.45¢ (FU-CVFE) and 5.45d (FU box) illustrates that this leads to a strong reduction of the mesh dependence Figure 5.45e also shows the result of the mixed-hybrid method. The sat~ uration equation is solved with a finite volume method (Sec. 4.2). In order to guarantee the correct front behavior, we apply a minmod slope-limiter, as illustrated in Figure 4.38. A comparison of Figures 5.45 to 5.49 demonstrates that the numerically caused cross-diffusion is largest for the mixed-hybrid method, although the upwind scheme is higher, An explanation is that. the applied minmod slope-limiter only corresponds to a five-spot scheme for the 2D case [62], [109]. As we have seen in Chapter 4, schemes based on central difference methods cannot sufficiently account for diagonal effects, From the above investigations we can conclude that, if applied to the Galerkin finite element method or the mixed-hybrid method, the upwind methods presented in Chapter 4 approximate very well the saturation fron! s for the numerically ) (Big. 5.47). 5-spot waterflood problem with a low permeability zone: difficult case without (physical) dispersion effects (pe In order to be able to identify the mesh dependence of the discretization methods also in the case of heterogeneities without capillary pressure effects, based on case 1, in zone 2 of Figure 5.48 we account for a permeability (kz = 10-'°m?) less by three orders of magnitude than in zone 1. All re- maining simulation parameters are identical with those of case 1. Except the Standard Galerkin method, all discretization methods account for hetero- geneity effects on the displacement process (see Fig. 5.49). However, a com- parison of the Petrov-Galerkin method, the Fully Upwind Galerkin method and the Fully Upwind box method with the mixed-hybrid method shows that the numerically caused diffusive effects can partly be strongly reduced if a method of higher order is applied. This corresponds to the investigations of the Buckley-Leverett problem, 5.6 Five-spot waterflood problem 295, ‘The Fully Upwind Galerkin and Fully Upwind box method, as well as the mixed-hybrid method, show a monotonic solution behavior, The solution behavior of the Petrov-Galerkin method is similar to that. of these three methods, except that an overshooting of the saturation occurs directly at the infiltration point. Furthermore, it becomes clear that upwind formulations of higher order do not nec sarily guarantee a better front approximation. If a better front approximation is desired, the method must always be in accordance with the flow field, provided that the boundedness principle is satisfied.296 5. Comparison of the different discretization methods (a) (b) Fig. 5.45: 5-spot problem: (a) SG-FE, (b) PG-FE, (c) FU-CVFE method (d) 5.6 Five-spot waterftood problem 297 water saturation [-] Fig. 5.46: 5-spot, problem: (d) mixed-hybrid FE—-method ===" SG-FE method with ML. PG-FE mathod FU-CVFE metnod rmivod-hybrid FE method © 2 FS e a 0.0 oO 50 100 150 200 250 300 distance from (0,0) along the diagonal (m] Fig. 5.47: Cross-sectional saturation profile of the 5-spot waterflood problem298 5. Comparison of the different discretization methods 112.5m qa ZONE 1 Fig. 5.49: 5-spot problem with heterogeneity: (a) SG-FE, (b) PG-FE, (c) FU- OVPE, (a) mixed-hybrid FE method 6. Test problems — applications In the followii g, we will present examples for the application of the methods described in the previous chapter to isothermal and non-isothermal multi- phase processes in homogeneous and heterogeneous porous media. Because this work focuses on the numerical modeling of coupled nonlinear balance equa ions in heterogeneous porous media, we will concentrate on multiphase flow processes. We will not discuss which reaction processes or chemical con- version processes take place here, We will intentionally restrict ourselves to small test problems which are primarily based on laboratory experiments in order to examine whether the numerical simulation correct within the framework of the utilized theories and physical laws and to specify the in- fluence of fluid and soil dependent parameters on the solution behavior. The respective algorithms and constitutive relationships are incorporated in the numerical simulators MUFTE and MUFTE-ug. A detailed description can be found in Helmig et al. (1994) [97] and, for ug, in Bastian et al. (1996) [15]. 6.1 Infiltration of a dense non-aqueous phase liquid (DNAPL) Unlike for two-phase flow processes in homogeneous media, there are no analytical or quasi-analytical solutions for heterogeneous media. Therefore, in order to exarnine whether the model concepts developed in Chapters 2, 3 and 4 account for the DNAPL infiltration and distribution processes in a heterogeneous, saturated aquifer in a physically correct way, the results of the simulations must. be compared with laboratory results, Unlike heterogeneity fects on the infiltration of mineral oil products (LNAPL), these effects on3006. ‘Test problems — applications the DNAPL infiltration have only been investigated in the last few years through hench-scale experiments (Schwille (1988) [211], Kueper et al. (1989) [133], Kueper (1992) [136], Kueper (1993) [137] and Barczewski et al. (1996) [13]). Hexe, the first test problem is based on the laboratory experiment con- ducted by Barczewski et al. (1996), and the second one on the laboratory experiment by Kueper (1989). ‘Test problem I ~ sand box experiment We want to examine whether the model concepts for the simulation of coupled flow processes with the Petroe-Galerkin formulation, based on a mathematical model with #2 grad Sy, and the Pully Upwind Galerkin for- mulation, based on a mathematical model with grad p., correctly deseribe the physical processes at interfaces of sands having different material proper- ties. This is the ason for an experiment with two different sands which has. been developed at the Facility for Groundwater and Subsurface Remediation (VEGAS) at the Institut fiir Wasserbau, Universitat Stuttgart (Kobus et al. (1993) (128) q=0 NAPL source Pw=0.0 Pa 13.75 cm ____ 65.em q=0 Pw = 6374.3 Pa ’+&-————— 90 em —_________, Fig. 6.1: Geometry and boundary conditions for the 2D simulation of vertical DNAPL infiltration in a soil column (test problem 1) 6.1 DNAPL-Infiltration 301 Figure 6.1 shows the geometric configuration, the imposed boundary con- ditions, and the location of the probes. The DNAPL trichloroethylene (TCE) is infiltrated into the flume at a constant piezometric head of 13 em. ‘The flume is filled with two different, relatively homogeneous quartz sands. Table 6.1 shows the hydraulic properties of the sands. For additional details concerning the physical model and the method for measuring the model parameters, the reader is referred to Barezewski et al. (1996) (13). ‘The capillary pressure— saturation and the relative permeability-saturation relations are shown in Figures 6.2 and 6.3 ‘Table 6.1: Sand properties sand 1 sand 2 intrinsic permeability & [m7] 6.64-107" 7.15. 10-7? porosity ¢ [I] 0.40 0.39 pore size distribution index A [=] 27 2.0 entry pressure pg [Pa] 755 2060 residual saturation Sw, [4] 0.09 0.12 Measuring principle: For a precise examination of the DNAPL infiltration behavior at the interface between sand 1 and sand 2, we apply a measuring technique with fibre optics, which has been newly developed by Barczewski and Hermes (1996) [12]. The measuring principle can be explained in the following way: A total reflection of light occurs when a ray of light hits the interface I propagation of light in a glass fibre is based on this principle: light to an optica y less dense medium at a sufficiently small angle. The cannot leave the fibre because it is totally reflected at its surface. Hence, the entire intensity of light which has entered, a glass fibre at one end, leaves it again at the other eud (apart from small absorp tions). If the fibre optics is in contact with a medinm of optically sufficient density, ¢.g., a fluid, there is no longer a total reflection of light at this interface; instead, the light can leave the fibre. If we measure the intensity of the arriving light, we can determine whether or not the glass fibre is in contact with a fluid with a sufficiently large302 6, Test. problems — applications refraction index. A variation of the glass fibre’s refraction index or a change of its surface (roughness) can have a, certain, limited influence on the range of occuring interfacial angles, and thus on the range of the refraction indexes which can be detected. The measuring prin- ciple described here is limited to the detection of contaminants in liquid phases. zr” [ & 1 . ; wor wy 15000-1—f @ 2 \ 10000. & \ £ z 5 Me T go 00 02880 WATER SATURATION 8, [] Fig. 6.2: Capillary pressure-saturation relation (after Brooks-Corey) used in test problem I sawr RELATIVE PERMEABILITY k, [] 02 04 = 080 WATER SATURATION 8, [-] Fig. 6.3: Relative permeability-saturation relation (after Brooks~Corey) used in test problem I 6.1 DNAPL-Infiltration 303 The configuration of the probes (see Fig. 6.1) allows the measurement of DNAPL on both sides of the interface between sand 1 and sand 2 Figures 6.6 and 6.9 illustrate the propagation of DNAPL based on the mea- surements at the probes. Initially, the sand is saturated with water. At the two Table 6.2: Fluid properties water TCE density @ — [kg/m] 1000 = 1460 viscosity » [kg/(ms)] 0.001 0.0009 ends of the box, a constant hydrostatic pressure is imposed. For the 2D sim- ulation, capillary pressure-saturation and relative permeability-saturation relations after Brooks and Corey are assumed. The fluid properties of TCE are listed in Table 6.2. The model domain is discretized through a uniform grid with a mesh size Av = Az = 0.0125 m. The time discretization is based on an implicit Zuler formulation with an initial time step size of Atyn;: = 10s. Discussion of the result: The DNAPL saturation fronts after At = 920s, shown in Figures 6.4, 6.5 and 6.6, are similar for the models and the experiment. However, the DNAPL fronts obtained by the two numerical methods after 2360s, illus- trated in Figures 6.7 and 6.8, are qualitatively different from the observed front propagation 6.9. ‘The simulation results of the Fully Upwind method (grad p.) correspond to the laboratory results, neglecting the fingering of the DNAPL due to small heterogeneities in sand 1. From Figure 6.2, we can see that, in the case of a maximum DNAPI, saturation of approximately 0.60, above the fine sand lens (sand 2) there is no DNAPL infiltration process yet. The saturation distribution shows a discontinuous behavior at the interface, depending on the capillary pressure-saturation relation (namely entry pressure). Furthermore, a comparison of the experimental results with the Fully Upwind Galerkin method demonstrates that the lateral propagation of DNAPL above the lens is reproduced fairly well304 6. Test problems — applications bss bidet Coa a saat eto X Im] Fig. 6.4: Petrov-Galerkin method after 920 seconds Or oe as oe os ae arto X [im] Fig. 6.5: Fully Upwind Galerkin method after 920 seconds | as oak E wos 3 sand1 a p Oooo oe X [my Fig. 6.6: Experimental result after 920 seconds 6.1 DNAPL-Infiltration 305 Peete oor a2 sar os ee oe X [mj Petrov-Galerkin method after 2360 seconds Pui ed or On OS be os ee oreo X [ml] Fig. 6.8: Fully Upwind Galerkin method after 2360 seconds sand1 a a a a) X Im) Fig. 6.9: Experimental result after 2360 seconds306 6. ‘Test. problems ~- applications In method with 42 grad S,, does not describe the physically correct infiltration contrast to the Fully Upwind Galerkin method, the Petrov-Galerkin and distribution processes. As we have already discussed in Chapter 5, the saturation at the interface is described as continuous. Thus, depending on the pressures at the interface, an infiltration behavior in disagreement, with the physical behavior may be produced. In order to compare the influence of inclined lenses with and without groundwater flow, extensive computations were made by Hemminger [102] Fig. 6.10: 3D simulation with the box method [16] Test problem II — experiment by Kueper et al. (1989): ‘The laboratory experiments carried out by Kueper et al. (1989) [133] pro- vided some of the first experimental results for the study of DNAPL (tetra chloroethylene (PCE)) infiltration. In contrast to the sand box experiment, 6.1 DNAPL-Infiltration 307 the DNAPL propagation in time was only recorded visually. Nevertheless, the laboratory experiment represents an important step towards the verification of numerical models, particularly with respect. to two-phase flow processes in layered aquifer systems. Based on the discussion in Chapter 5, this test prob- lem enables us to examine the simulation of the infiltration and exfiltration behavior of DNAPL in a porous medium consi ing of regions of different sands Kueper et al. used an acrylic glass flume of the dimension 70cm x 50cm x 0.6em. In order to obtain a relatively complex layering, the flume is filled with four different homogeneous quartz sands which have uni- form grain si distributions. Figure 6.11 shows the configuration of the sand layers. The properties of the fluids and sands are given in Tables 6.2 and 6.3 Py=OOPa —nostow boundary Sn=0.4 no-tlow boundary = 6 i ® | oa @ t—~ _| jo a 5 @ ® R _| @ @ | = == @ ® [- _/o iO). _| @® @ @ Ls y= 4904 Pa no-flow boundary 2, = 4904 Pa -———$ sr 70cm Fig. 6.11: Geometry and boundary conditions for the simulation of vertical DNAPL infiltration in a soil column (according to Kueper et al. (1989) [133]) The fluid data, which are valid for a temperature of 7’ = 20°C, are taken from. Kueper et al. (1989) [133]. The different permeabilities were determined by a hydraulic conductivity experiment and the capillary pressure-saturation relations for the DNAPL-water system were determined by a pressure cell308 6, Test problems — applications experiment. For the parameterization, the Brooks-Corey approach has been applied (see Fig. 6.12 and 6.13). Except for the infiltration zone of the hori- Table 6.3: Sand properties pa[Pa] A[-}_ Sur [-] k[m?] $[-] sand 1 369.73 3.86 0.078 5.041 1 0.40 sand 2 434.45 3.51 (0.069 -2.051- 107"? 0.39 sand 3 1323.95 249 0,098 5.621-10™"* 0.39 sand 4 3246.15 3.300.189 8.191-10-7?__ 0.41 zontal dimension of 10 cm, the upper and lower boundaries are impermeable. Similar to the previous experiment, the vertical boundaries were maintained at a constant hydrostatic pressure. Boundary and initial conditions, discretization: ‘The physical domain of the experiment shown in Figure 6.11 is discretized by a regular grid with a mesh size of Az = Az = 0.0125m. The simulation is started with an initial time step size of Atinis = 1s. At the beginning of the DNAPL infiltration, the sand in the flume is fully saturated with water. The boundary conditions are shown in Figure 6.11 ‘The DNAPL infiltration is controlled by a constant DNAPL saturation at the infiltration zone of S, = 0.4, see Figure 6.1. By means of numerical ex- periments, Kueper and Frind (1991) [134] [135] have been able to show that a DNAPL saturation of S, = 0.4 more or less corresponds to the infiltration head of 4em of TCE. Discussion of the results: In order to evaluate the numerical simulation of the Fully Upwind Galerkin method, we compare the computed contours of the DNAPL sat- uration with the spatial extents of the infiltrating plume derived from the visualization experiment (Kueper (1996) [119]). Figures 6.14 to 6.25 show the DNAPL saturation after 34, 126, 184, 270, and $13 seconds, respectively. Unfortunately, for the simulation computations for 500 and 800 seconds, as shown in Figures 6.24 and 6.25, no experimental results are available. 6.1 DNAPL-Infiltration 309 Emo a I . : — sor & li Sears yy 15000- fi =. saws £ | ano « B | 2 10000-+I}, © I > \ > & | % 5000 a & 6 of 00 4 08810 WATER SATURATION §, [-] Fig. 6.12: Capillary pressure-saturation relation (after Brooks and Corey) used in test problem II & © 2 B 02 RELATIVE PERMEABILIY k, [-] 00 «6002-04 08810 WATER SATURATION §, [-] Fig. 6.13: Relative permeability-saturation relation (after Brooks and Corey) used. in test problem IT310 6, Test problems — applications 6.1 DNAPL-Infiltration 311 ‘The comparison of the simulation results and the laboratory experiments ! shows that the simulation reproduces the infiltration and propagation be- ne havior qualitatively fairly well. The following difference can be observed: the numerical simulation leads to a slightly smaller horizontal front propagation | 04 of the DNAPL than the experiment. Provided that numerical investigations are used in order to obtain the correct boundary conditions for the DNAPL 0.3 infiltration, and that the relative permeability-saturation relation is based | 0.2 on the Burdine-Brooks-Corey approach, the results correspond very well to the experiment. on Summary: 0 04020304 05 06 O7 According to Chapter 5, it has become apparent that Pig. 6.14: Numerical result after 34 seconds (FU-CVFE) — the modeling of multiphase processes in heterogeneous media must be based on Godunov discretization methods, ~ it is not sufficient to verify numerical models only with respect to analytical or quasi-analytical solutions or other numerical models, — heterogeneities — represented here by different layers of sand — have’a 05 very decisive influence on the multiphase flow and transport behavior. 0.4 0.3 0.2 0.1 F 0 0 010.2 03 04 0.5 06 07 Fig. 6.15: Experimental result after 34 seconds312 6. Test problems — applications 6.1 DNAPL-Infiltration 313 0-07-0203 04 05 06 0.7 Fig. 6.16: Numerical result after 126 seconds (FU-CVFE) Fig. 6.18: Numerical result after 184 seconds (U-CVFE) 0s 7 pos | 03 0.2 04 o 0402 03 04 05 06 07 Fig. 6.17: Experimental result after 126 seconds Fig. 6.19: Experimental result after 184 seconds14 6. Test problems — applications Fig. 6.20: Numerical result after 220 seconds (FU-CVIE) ibis O01 0.203 04 205 #06 07 Fig. 6.21: Experimental result after 220 seconds 6.1 DNAPL-Infiltration 01 02 03 04 05 06 O07 Numerical result after 313 seconds (?U-CVFE) Fig. 6.23: Experimental result after 313 seconds 3153166. Test problems ~~ applicatio 6.2 LNAPL-Infiltration 317 ) 6.2 Infiltration of a light non-aqueous phase liquid (LNAPL) ‘The following test problem III for the infiltration and propagation of a light non-aqueous phase liquid (LNAPL) in the unsaturated zone will show the influence of the choice of constitutive relationships on the numerical results. Our investigation is based on two different sets of data, which are used for the same laboratory experiment, The first set of data (see Armstrong and Croisé (1992) [A]), which we denote by (AG), has only been obtained by the use of estimation parameters which are available from the literature, aud has been used for a preliminary investigation of the experiment illustrated in Figure 6.29. Fig. 6.24 Numerical result after 500 seconds (FU-CVFR) The second set of data (sce Arnaud (1995) [5]), which we will refer to as (AR), is based on the experimental data. or additional details, see Ar- naud (1995) [5]. In Tables 6.4 and 6.5, the simulation parameters of the two numerical simulations are listed Table 6.4: Fluid properties 0s density pa [ea/m] 850 04 viscosity jn [s Pa] 2.21-10-* interfacial tension air-water oyu [N/m?] 20 OG interfacial tension LNAPL-water onw [N/m] 30 0.2 o4 ble 6.5: Sand properties Armstrong Arnaud 90 OT 0203 OO OO and Croisé (1992) (1995) absolute permeability k [m?] 8.15- 1071 8.15. 1077 Fig. 6.25: Numerical result after 800 seconds (FU-CVFE) porosity 6 (J 0.39 0.39 Van Genuchten a [Pam} 4.8. 10-* 18.0. 10-* Van Genuchtenn el 3.25 247 residual saturation S'v» (4 0.16 0.02 residual saturation Sy. in air-LNAPL-water system 4 0.50 0.30318 6, Test problems — applications The capillary pressure-saturation relation is described by the Mualem— Van Genuckten model (Sec. 2.4), see Figure 6.26. The relative petmeability- saturation relations are computed with the model of Parker (Ch. 2), see Figure 6.27 and 6.28. Unlike the capillary pressure-saturation rela- tion (Fig. 6.26), the relative permeability-saturation relations do not dif- fer greatly. They are computed on the basis of the pore space model by an integration of the capillary pressure-saturation relationship, thus they only depend on the Van Genuchten parameter n and the residual saturations (see eq. (2.55) [99]). ie 100007 = | 2 8000+ — Armstrong and Croise (1992) w == Aimava (1995) g | ® 6000-+} D w \ = \ 2 4000: z \ < \ 3 2000: = |, = ~~ IN So 9 = 0.0 02 04 0.6 08 1.0 WATER SATURATION S, [-] Fig. 6.26: Capillary pressure-saturation relations for the two-phase system air— water (presumed by Armstrong and Croisé before, and concluded by Arnaud after the experiment) According to the laboratory experiment which has been carried out by Arnaud (1995) at the Institut Franco-Allemand de Recherche sur UEnvironnement (IFARE) in Strasbourg, the two-dimensional model has been constructed along the plane of symmetry (Fig. 6.29). At a constant pressure, diesel (LNAPL) infiltrates through a circular region of a diameter of 25 cm. A pressure gradient of 0.1%, which is achieved by the regulation of the water levels at inflow and outflow boundaries, leads to a steady ground- 6.2 LNAPL-Infiltration 319 Relative permeability in two-phase system waler-LNAPL Fig. 6.27: Relative permeability-saturation relation presumed by Armstrong and Croisé (1992) water flow from left to right. The physical-mathematical model is based on a three-phase formulation, corresponding to the one derived in Section 3.4.4. In this case, we assume an infinitely mobile gas phase (py = patm = const). For the spatial discretization, we apply the Fully Upwind Galerkin method with a regular grid with Ar = Az = 5cm. The time discretization is done with an implicit Huler scheme, and the initial time step size is chosen as Atinis = 108.3206, Test problems — applications Relative permeability In two-phase systom watorLNAPL. Fig. 6.28: Relative permeability-saturation relation concluded by Arnaud (1995) Discussion of the results: Figures 6.30 and 6.31 show the numerical results for the LNAPL satu- ration distribution after an infiltration period of 2 and 4 hours, respectively. ‘The vertical propagation of LNAPL is slower for the (AR) parameter set than for the (AC) set. Recalling the capillary pressure-saturation relations illustrated in Figure 6.26 and the relative permeability-saturation relations (Pig. 6.27 and 6.28), this difference can be explained in the following way: ~ for equal infiltration rates, LNAPL displaces more gas from the initially gas-filled pore space in the case of (AR) than in the case of (AC). 6.2 LNAPL-Infiltration 321 —— direction of flow 0.5 m— / ph impermeable boundary impermeable houndary water table 2D model plane Fig. 6.29: Geometry and boundary conditions for simulation of vertical LNAPL. infiltration in a soil column (test problem III) — LNAPL mobilities are smaller in the case of (AR) than in the case of (AC). In the case of (AR), this leads to higher LNAPI saturations, and therefore to a smaller LNAPL plume than in the case of (AC). Because of the flow field of the groundwater, the floating behavior is asymmetric in both cases. ‘The LNAPL front propagates faster in the direction of the groundwater flow (Fig. 6.31) ‘As we have already discussed in detail in Section 4.5, the capillary pressure-saturation gradient $2¢ determines the interaction of convection- and diffusion-dominated processes, and thus the propagation of the LNAPL front. Summary: ‘The two-dimensional computations of LNAPL infiltration processes show that the essential processes — infiltration and lateral propagation along the transition zone (water table) between unsaturated and saturated zone, par- ticularly in the direction of the groundwater flow — are approximated in a physically correct manner. Extensive comparative studies by Croisé et al. (1995) [47 and Croisé et al. (1995) [46] using different parameterization ap-322 6. Test problems — applications 6.2 LNAPL-Infiltration 323 proaches and numerical simulators (Faust (1985) [70] and LeThiez (1994) [228]) corroborate the above statements. This example indicates the neces- sity of many parameters for an adequate description of the fluid-fluid and fiuid-soil properties. The two assumptions made by Amstrong, Croisé and Arnaud illustrate that seemingly variations of the highly sensitive parame- ters lead to strongly differing results. As a consequence, it is always advised and in many cases necessary to check by means of controlled experiments whether the utilized model describes the highly coupled physical processes in a correct manner. 15 2.0 Fig. 6.31: LNAPL distribution after 4 hours of infiltration, obtained for test prob- Jem III by using a) Armstrong and Croisé’s parameters and b) Arnaud’s parameters Fig. 6.30: LNAPL distribution after 2 hours of infiltration, obtained for test prob- lem III by using a) Armstrong and Croisé’s parameters and b) Arnaud’s parameters324 6. Test problems — applications 6.3 Non-isothermal multiphase/multicomponent flow We have chosen the following two examples in order to show that numer- ical models are necessary for the interpretation of strongly coupled multi- phase processes. The mathematical model corresponds to the one presented in Chapter 3. In analogy to Chapter 4, we apply the Fully Upwind finite element formulation. We use an implicit Buler scheme for the time integra- tion. Thus, the conditions for a stable solution corresponding to the physical process are satisfied [66] 6.3.1 Heat pipe The heat pipe verification problem describes the influence of a heat flux on a two-phase system (aqueous phase, gas phase), which leads to the so-called heat pipe effect. It includes effects due to advection, conduction and diffusion Capillary effects are essential. Description of the system: The heat pipe effect describes a transport of heat in a porous medium which is mainly caused by convection. The convection is due to capillary forces and, at a given temperature gradient, the heat transfer is considerably higher than in the case of a purely conductive process. The heat pipe effect which can be observed in a two-phase system will be described in the follow- ing for the case of a horizontal, one-dimensional column. The system will be restricted to only one component (water) first. At one end of the column, we supply a constant heat flux q sufficient, to heat. this end of the column up to a temperature above the boiling point of water. ‘The water vaporizes and the vapor moves away from the source of heat to- wards the other end of the column. There, it condenses in the cooler regions, giving up the latent heat of vaporization. This process yields a nonlinear profile of the water saturation along the column. At the heated end of the column, we have a minimum water saturation which, with growing distance from the heat source, increases to a maximum at the cool end. This saturation gradient causes a capillary pressure gradient leading to a flux of the liquid phase back towards the heat source (the condensate is drawn back towards 6.3 Non-isothermal multiphase/multicomponent flow 325 the heat source) where the water vaporizes again. Thus, the flux of the liquid Phase and the flux of the gas phase in the heat pipe are opposite, resulting in a closed mass cycle. The mass of the vapor moving away from the heat source is equal to the mass of the condensate moving in the other direction During the vaporization, the vapor absorbs the latent heat of vaporization, which is given up again during the condensation. In the vapor phase, the latent heat is transported from the source of heat to the condensation front. ‘The temperature gradient, between both ends of the column is comparatively small, and the heat conduction is not of primary importance compared to the convection. The lower part of Figure 6.32 refers to this cycle The length of the heat pipe mainly depends on the existing capillary forces. If these forces increase, its length also increases. At each end of the heat pipe, a single-phase region forms its boundary (cf. Fig. 6.32): region R: at the heated end, there is a single-phase region which, due to the temperature above the boiling point, consists of the gas phase only. region L: at the cool end, there is a single-phase region which, due to the temperature below the boiling point, consists of the liquid phase only. In both regions, heat conduction is essential for the heat transport, and tem- perature gradients are considerably higher than those within the middle por- tion of the heat pipe (Fig. 6.32). When a heat pipe evolves from a single-phase region containing liquid, the vapor created at the heat source displaces the water first. Along the proceeding condensation front, the vapor gives up the latent heat of vapor- ization, and the condensate forms a mass flux away from the heat source into region L. The resulting capillary forces are strong enough to transport the entire condensate back towards the heat source only if the water saturation at the heat source keeps decreasing. Now, the mass cycle within the heat pipe is closed, and the heat pipe has reached its final length. Directly at the heat source, all the water has vaporized and a single-phase region of vapor has formed. The temperature of this resulting vapor is above the boiling point of water and decreases with growing distance from the heat source. ‘The heat pipe moves slowly away from the heat source until its right end is so far away from it that the temperature is just sufficient enough for the vaporization of water, At that point, the heat pipe cannot proceed any further, and remains326 6. Test problems — applications temperature temperature curve heat flux length of heatpipe ection region L region R single-phase region two-phase region single-phase region water (vater, vapor) : vapor flow 1 —e FS i ndensation vaporization water flow Fig. 6.82: Schematic description of the spatial distyibution of the temperature stationary, The analytical solution, which will be derived in the following, refers to this stationary, final state, The investigations made above on the two-phase/single-component system water-water vapor approximately also hold for a two-phase/two~ component system. If the gas phase consists of an additional component which does not condense at the considered temperatures (¢.g,, air), the diffu- sion in the gas phase must also be accounted for as a transport mechanism. Furthermore, the non-condensable gas lowers the heat pipe’s efliciency; it prevents the convective transport of latent heat of vaporization of the vapor in the gas phase. On the other hand, an additional gas component fills pore space and thus reduces the volume remaining for the liquid phase, which leads to a reduced relative permeability of the liquid phase. ‘The influence of air will be discussed in detail The amount of the air component in the gas phase along the heat pipe is specified by its mole fraction «*. The gas phase at the heated end consists 6.3 Nou-isothermal multiphase/multicomponent flow 327 entirely of water vapor, ie. e = 0. A larger amount of air can be found only in the cooler regions of the heat pipe. Due to the cycle process necessary for the heat pipe effect, there is a permanent flux of the gas phase from the heated towards the cooler end. This flux carvies the air to the cooler end of the heat pipe. At the boundary between the heat pipe and the single-phase region of the liquid phase, the air reaches its maximum mole fraction. Due to diffusive processes, a certain amount of air can also be found in warmer regions of the heat pipe (cf. Fig. 6.33). Derivation of the semi-analytical solution: For the analytical description of the heat pipe effect, a coupled first order differential equations for pressure, temperature, mole fraction and saturation was used, derived by Udell and Fitch (1985) [231]. The solution for the variables mentioned above results from a numerical integration of this system. However, the application of this solution to our problem shows that not all the assumptions made by Udell and Fitch during the derivation, are satisfied. We have therefore generalized the solution. The solution derived by Udell and Fitch is based on the following assumptions: 1, Density changes of the gas or liquid phase due to changes of pressure temperature and composition are negligible Interfacial tension o and viscosities ja of the gas and liquid phase are constant The porous medium is homogeneous and incompressible Our system satisfies item 3 very well. Items 1 and 2, however, are only roughly satisfied. We have therefore generalized the solution in such a way (see Béchle (1996) [8]) that it also accounts for changes in the density of the gas phase which are due to variations of pressure, temperature and composi- tion. Furthermore, changes in the viscosity of the gas phase due to different compositions of the gas are also taken into account. ‘The solution still de- scribes only the pressure, temperature, saturation and mole fraction of air within the heat pipe. The single-phase regions at its boundaries are not cot sidered.328 6, Test: problems —- applications Derivation of the analytical solution after Udell and Fitch: On the basis of a mass and energy balance, Udell and Fitch apply the generalized form of Darcy's law (eq.3.53) and derive the following terms for the pressure gradients in the gas and the liquid phase, respectively: nQyy Out vy, Rese OP eae KR gw I kv Bigg” rg where kinematic viscosity of the gas phase ematic viscosity of the liquid phase spatial coordinate intrinsic permeability of the soil hw a latent heat of vaporization of water Dymg macroscopic diffusion constant for an air-water vapor mixture y represents the ratio of the heat flux caused by convection to the total heat. flux q (conduction and convection), and can be written as ar 4 (6.3) ar — (6.4) Oz If we take into account that pe = py ~ Pu, the capillary pressure gradient results in: B de" vy ~o)Poma Fee where Ope gy | dz KORE, Reg Kew The gradient of the mole fraction of air can be formulated as On" Weg @o Prong I Since the heat pipe represents a two-phase region, the liquid phase and the vapor phase must be in equilibrium, Le. the vapor pressure p, must corre- spond to the saturated vapor pressure pea(T). According to Datton’s law of 6.3 Non-isothermal multiphase/multicomponent flow 329 partial pressures, the pressure p, of the gas phase consists of the partial pres- sure of air p* = 2p, and the partial pressure of water vapor py = ie, Po = (L—2")py = Peat(T) (6.7) ‘The saturation vapor pressure psqt, Which depends on the temperature, re- sults from an integration of the Clausius~Clapeyron differential equation, This equation describes the slope dpsa1/dT of the vapor pressure curve, which, in turn, depends on the latent heat of vaporization. If we assume that water vapor behaves like an ideal gas, this yields: Psat = poe (6.8) where My=0.018016 [kg/mol] is the molecular weight of water, R is the universal gas constant, and 7’ is the absolute temperature. py represents the saturation vapor pressure at the temperature Zp. If we combine equations (6.7) and (6.8), the temperature 7’ can be formulated as a function of #* and Py In porous media, we must also account for a decrease in vapor pressure Like the capillary forces, the decrease in vapor pressure is caused by adhesive forces which the solid rock exerts on the molecules of the liquid phase, During the vaporization, the water molecules must overcome not only the cohesive forces between the molecules of the liquid phase, but also these additional adhesive forces. With decreasing water saturation S$, and thus increasing capillary pressure, these additional forces become more and more important ‘The amount of decrease of the vapor pressure is described by the Meluin equation Po = Pol = 8°) = Prat(Te Ow RT (6.9) Equation (6.9) replaces the equilibrium condition (eq. (6.7)). If we insert equation (6.8) into the Kelvin equation, we get the local temperature T' as a function of py (6.10)330 6, Test problems — applications Deriving the temperature gradient 07/2 from equation (6.10), and inserting equations (6.1), (6.5) and (6.6) into the resulting gradients Op,/0z, Ope/dz and Ox*/dz, we get the temperature gradient as a function of p,, 2% and Sy. If we take into account equation (6.3), 7 can also be formulated as a function of these variables: 6 ~ 6FE+C? ” (6.11) eu(hiv)? K a where If we apply the chain rule Op,/OSu = Opy/Oz+2/ASy to the left-hand side of equation (6.1) with dpe. Oz _ dpnfdSy _ aS, FSy Op.Jdz ~ HWY he, K Brg equation (6.1) yields Op, _ Opy dz ISy Oz OSu Applying the same method to equations (6.6) and (6.4), we get equations dpe iK vt Ox? _ Ox" 8: AS wy Yg0gPpmg 1 Sr Oe Hale omg t= oP dz OSw 1 Keg By (Ta a thE) 6.3 Non-isothermal multiphase/multicomponent flow 331 The four coupled differential equations (6.12), (6.13), (6.14) and (6.15) can now be integrated with a Runge-Kutta method We choose the following boundary conditions at z = 0: Sw + Pg = Pot ; =a The temperature T} at 2 = 0 results from equation (6.10) Generalization of the solution: Udell and Fitch assume the density gy and the viscosity py (resp. vy) of the gas phase to be constant. In the case of a molecular weight of M™ = 18.016 g/mol for water and M* = 28,96 g/mol for air, however, we cannot assume that the density of a water vapor-air mixture does not depend on its composition. The density of dry air (without water vapor) at 100°C and atmosphere pressure, for example, is 0.9329 kg/m, whereas that of water vapor is 0.5896 kg/m*. Por the viscosity of water vapor and air, the situation lar. At 100°C’ and atmosphere pressure, the viscosity of water vapor is Hy = 12.27-10-% kg/(ms), and that of dry air is pw = 21.94. 10-* kg/(ms). A generalization of the solution derived by Udell and Fitch describes the partial densities 9 and g' of air, depending on pressure and temperature. Deviations from the ideal gas equation have been omitted. According to the ideal gas law, the partial densities are given by oh = Mai The density gy of the gas mixture is the sum of the two partial densities a, Ww. (6.17) Og =O +05 (6.18) ‘The dynamic viscosity of the gas mixture is approximated by averaging over the viscosities 22 and x in the following way: My = vont apt, (6.19) Numerical simulation: For the numerical simulations, we have assumed the material constants given in Table 6.3.1. For the relative permeability-saturation relation, we ap- ply the approach of Fatt and Klikoff. For the capillary pressure-saturation3326, Test problems — applications Table 6.6: Parameters for the numerical simulation intrinsic permeability k [m?] 1.0- 1077? porosity @ (-] 0.35 residual saturation Sw, (-] 0.15 heat conductivity of saturated rock Awe: [W/(m K)] 1.13 heat conductivity of dry rock Aury [W/(m K)} 0.582 density of dry rock gr [kg/m* 2650 S w(analytical) | __ saturation § } (numerical) y : mole ffaction x. ,(analytical) mole Sraction.x. (numerical) zm] Fig. 6.33: Analytical and numerical solution for water saturation Sy and fraction of air ta relationship, we use the approach of Leverett, applying the following relation- Po = ii (6.20) For the heat conductivity 4, we choose the following approach: ship for the scaling pressure po: X= Navy + VSuAwet — dary) (6.21) 6.3 Non-isothermal multiphase/multicomponent flow 333 For an air-water vapor mixture, the macroscopic diffusion constant Dpm y of the porous medium is determined by using equation (3.125): bDalv, = (1 — S,)Dr (6.22) bmg Tortuosity r is a measure of the deviations from a linear path that fluid particles take through pores. Because the presence of a non—wetting phase increases the length of the path available for the wetting phase, 7 is a function of the saturation S$ (cf. eq. (3.126)). In order to simplify the process, we choose the constant value 0.5 for r. For the microscopic diffusion constant D, we assume the constant value 26.0-10-§ m?/s after Vargaftik (1975) [236]. At the right end of the column, we provide a heat flux ¢ = —100 W (the negative sign accounts for the fact that the heat flux is directed in the negative z-direction). For the cool end of the heat pipe (at z = 0), we choose the following boundary conditions: Py =101300Pa ; 2° ; 0. (6.23) ‘The (initial) temperature 7; at z = 0 is derived from equation (6.10) with a resulting value of 68.6°C.. Figure 6.33 compares the analytical results for the saturation and the mole fraction with the numerical results. We see that the numerically obtained curves approximate the analytical curves fairly well Only the length of the heat pipe differs slightly. The length [,, found ana- lytically, is approximately 2.0m, whereas the numerical simulation yields a length J, of approximately 2.1m Furthermore, Figure 6.33 shows the ratio 7 of the convective heat flux to the total heat flux, if equation (6.11) is used. We can see that, due to the existence of air at its cooler end (z —» 0), the heat pipe loses its efficiency in the vicinity of this end. At the heated end and in the middle of the heat pipe (2 > 0.6m), the mole fraction of air in the gas phase 24 is extremely small. In this region, the total heat flux takes place almost exclusively by convection (1) © 1), and the temperature is approximately constant (cf. Fig. 6.34). Towards the cooler end of the heat pipe (z 0), the mole fraction 2° of air in the gas phase increases, further preventing the convective transport of latent heat by the water vapor. Compared to the conduction, the convec- tion becomes increasingly unimportant and finally tends to zero as z = 0 is approached (y = 0 at z = 0). The total heat flux along the heat pipe must334 6, Test. problems — applications analytical temperature curve —+ numerical temperature curve temperature [ C} 1 2 (m) Fig. 6.34: Analytical and numerical solution for the temperature curve be constant if the system is stationary. Therefore, the heat flux in the cooler regions with z + 0 is dominated by conduction, which is indicated by larger temperature gradients in Figure 6.34 Figure 6.35 shows the analytical and numerical solutions for the pressures p, and py of the gas and the liquid phase, respectively. The pressure gradients behave in such a way that the mass flux of the water vapor in the gas phase occurs in the opposite direction of the mass flux of the aqueous phase. If we supply more heat, we get more vapor per time at the heated end of the heat pipe. According to Darcy's law, this increased vapor flux leads to a larger pressure gradient in the gas phase. This causes more water per time to condense at the cool end. In the liquid phase, a larger pressure gradient is necessary to transport the condensed water back to the heated end. The difference of py and py at the ends of the heat pipe is determined by 0 as Sy +1 (cool end) » (6.24) Pomar 85 Sy —0 (heated end) Pg — Pw = Pe(Sw) { 6.3 Non-isothermal multiphase/multicomponent flow 335 analytical pressure curve p_g — numerical pressure curve p_g f=" 110000 pressure p [Pa] 105000 numerical pressure curve pl analytical pressure curve p_l 100000 1 x [m] Fig. 6.35: Analytical and numerical solution for the pressure curves hence the increased pressure gradient leads to a shorter heat pipe. Fig. 6.36 illustrates this result for two different heat fluxes. If the heat flux q in- creases from 100 W to 200W, the heat pipe is shortened from l; = 2.0m tol = 1.0m. ‘The individual processes accounted for in the mathematical model were examined by a comparison with the analytical solutions of the verification problems presented. ‘The differences between the analytical and numerical solution are small 6.3.2 Study of bench-scale experiments ‘The following investigations are made for a preliminary study and interpre- tation of a two-dimensional, vertical-plane VEGAS experiment (see Farber (1995) [69], Betz (1995) (26]). Preliminary experiments are carried out with- out contaminants in order to investigate the behavior of infiltrating vapor in a heterogeneous porous medium. A detailed description of the experiment,3366. Test problems — applications 120000 2», for 4=200 W for q=100 W ,for @ pressure p [Pa] Fig. 6.36: Influence of the heat flux on pressure curves pg and Pw as well as additional extensive numerical investigations, can be found in Em- mert ef al. (1995) [65], Pmmert et al. (1995) [66] and Emmert (1996) [64] Description of the system: ‘The flume is 74cm high, 1 long and 10cm wide and has three openings at its left and at its right side (see Fig. 6.37). It is filled with a homogeneous sand which has a permeability of 5 - 10-19 m? and a porosity of 0.30. In the flume’s left upper portion, there is a lens of fine sand with a porosity of 0.35 and a permeability reduced by the factor of 50. The grain density and the specific heat capacity of the matrix are g, = 2243 kg/m® and 900 J/(kg K). The effective heat capacity of the dry and fully saturated matrix is given by A(S; = 0) = 1.0W/(m K) and A(S; = 1) = 2.5 W/ (mK). Figure 6.37 shows the discretization of the flume and the location of the lens and the openings. In order to account for the expected larger gradients, a slightly finer mesh has been chosen around the lens. The dependence of the 6.3 Non-isothermal multiphase/multicomponent flow 337 capillary pressure on the water saturation has been chosen for the numerical simulation according to the model of Van Genuchten and can be seen in Figure 6.38. The relative permeability of the liquid phase is also described by a relationship after Van Genuchten, whereas for the gas phase a relation after Corey seemed practical 0.4 03 0.5 0.7 0.9 11 1.3 Fig. 6.87: Discretization: location of lens, inflow and outflow nodes Boundary and initial conditions: At each of the three openings at the left side, a vapor flux of 2g/s and a mass flux of dry, hot air of 1g/s are given. The enthalpy of the mass flux is 2.68 x 10° J/kg for the vapor and 7.33 x 10* J/kg for the air. ‘The temperature is held constant at 100°C’. Pressure and saturation are adjusted according to this situation. Except at its openings, the flume is impermeable for mass and energy. At the three openings at the right side of the flume, all three primary variables are assigned fixed values (Dirichlet boundary condition (py, S,,7)). This is justified under the assumption that the condensation front does not reach the right boundary within the period of time considered, At the338 6. Test problems — applications 50000 \ i i i CAPILLARY PRESSURE pp, [Pa] 0.2 04 0.6 08 WATER SATURATION S,, [-] : Capillary pressure-saturation relationships used for the simulation right boundary, pressure py is chosen to be equal to atmospheric pressure (Pam = 101330 Pa) and the gas saturation 5, is kept fixed at a value of Sy = 0.81. Thus, due to the residual saturation of water Sy» = 0.20 at the right-hand openings (see Fig. 6.39), the liquid phase is immobile and only the gas phase can leave the flume. The temperature Tat this side of the flume corresponds to the room temperature of 20°C. For the remaining domain of interest, we choose the following initial con- ditions: a gas pressure of py = 101330 Pa, a water saturation corresponding to the residual saturation (S; = 0.20 outside and $; = 0.30 in the lens), and a temperature of T= 20°C Discussion of the results (after 117 seconds): ‘The temperature distribution (Fig. 6.40) shows that the condensation front is located just behind the lens of fine sand, Ahead of the front, the temperature decreases exponentially to the initial temperature. Due to the flow around the |; the convective heat flux into the lens is very small. ‘Therefore, the temperature in the center of the lens is only slightly higher 6.3 Non-isothermal multiphase/multicomponent flow 339 & id phase (In coarse eand) id phase (In fine sand) phase es @ 1 © > 2 5 RELATIVE PERMEABILITY k, a © c=} 02 04 0.6 0.8 WATER SATURATION §, [-] Ss 6 Pig. 6.89: Relative permeability-saturation relationships used for the simulation than the initial temperature, whereas at its boundaries it is already higher than 90°C’, The lens is heated up by conduction due to the temperature gra- Table 6.7: Parameters used for the simulations dimensions: length/height/width (2/z/y) [en] 135/74/10 intrinsic permeability k [m?] 50-1071 intrinsic permeability k (lens) [m?} 10-1071? porosity [-] 0.3 porosity of the lens ¢ (lens) (] 0.35 density of the grain matrix g, [ko/m*] 2243 specific heat capacity of the grain matrix c, (J/(kgK)] 900 heat capacity of the dry matrix (5) = 0) [W/(mk)] 1.0 heat capacity of the saturated matrix A(S:= 1) (W/(mK)] 2.5 Van Genuchten parameter a (Pa~'] 0.001614 Van Genuchten parameter n [-] 1.8416 residual saturation Sw, [-] 0.2 Van Genuchten parameter a (lens) [Pa-"] 0.002288 Van Genuchten parameter n (lens) o 1.8416 & residual saturation Swr (lens) 0.3340 6. Test problems — applications dient between its boundaries and its center. When the condensation front has reached the lens, additional heating is caused by the sucking of hot con- densate into the lens due to its higher capillary pressure. This process takes place while the condensation front passes the upper and lower boundaries of the lens. ssid bbe eb bates gue gt spuee Peed EES GREDED ES bebe e aaa ‘ 0.9 vel 1.3 : Temperature isosurfaces and mass flow of the gas phase The mass fraction of air in the gas phase X% behind the front is ap- proximately 1/3 of the gas phase. This corresponds to the ratio of in- jected air to injected vapor of 1/3 versus 2/3, respectively. Ahead of the front, Xf ~ 0.086, which corresponds more or less to the initial condition (p = 101330 Pa, T’ = 20°C). X# depends on the temperature and the pres- sure in the gas phase. Compared to the temperature gradient and the result- ing effect on X®, the pressure gradient is negligible. ‘Therefore, the behavior of X@ corresponds to the temperature Figure 6.41 shows the saturation distribution and (qualitatively) the flux of the liquid phase. When the front reaches the left. boundary of the lens (after 74 seconds), the condensation leads to a water saturation of approximately 0.47. This corresponds to an increase of 0.17, compared to the initial satura tion of 0.30. After 117 seconds, the saturation is higher in the left part of the Non-isothermal multiphase/multicomponent flow 341 0.3 0.5 0.7 0.9 V1 1.3 Water saturation and mass flow of the liquid phase lens because of the longer infiltration time of the condensate. The saturation decreases from approximately 0.45 at the left boundary to approximately 0.30 at the right boundary; outside the lens, it is approximately 0.35. Ahead of the condensation front, the water saturation decreases exponentially to the initial saturation. The slope — steep or gentle — depends on the capillary pressure for the residual saturation of the liquid phase. Due to gravitational effects, the saturation of the condensated water has increased to over 0.40 in the middle of the lower boundary of the flume. Figure 6.42 illustrates the distribution of the gas phase pressure and (qual- itatively) the flux of the gas phase. The effect. of the lens can be clearly seen by the curved contour lines. ‘The vapor flows at a relatively high velocity towards the condensation front and condenses. It is the medium which transports the energy from the openings to the condensation front, During condensation, the latent heat of vaporization is transferred from the vapor to the fluid-filled porous medium, Because the volume of the vapor at latm and 100°C is smaller than the volume of the condensate approximately by the factor 1600, the respective front velocity is lower than the velocity of the vapor. This is the reason why the pressure gradient is much smaller ahead of the condensation342 6. Test problems — applications front than behind it, where the velocity of the gas phase is mainly dictated by the displacement process of the front. Sb aees yeni EOE E aaa eEd DE base bg eaas ope bee ea beeeee as MiGs @ Fig. 6.42: Pressure and mass flow of the gas phase ‘The heat flux corresponds to the gas phase flux and thus follows the gas pressure gradient. Since the saturations are only slightly higher than the residual saturation, which leads to low relative permeabilities (see Fig. 6.39), the flux of the liquid phase is relatively small within the entire flume. Directly behind the front, the flux is dominated by condensate sinking towards the lower boundary. Approximately in the middle of the flume’s lower boundary, the flux reaches a maximum because there are the highest water saturations and thus the highest mobilities. These examples show that numerical models are very important for the interpretation of strongly coupled processes. An essential precondition is that the selected model concept describes the physical process correctly and that, apart from the uncertainties of many parameters, no errors evolve from the numerical modeling. 7. Final remarks An important requirement for the modeling of coupled flow and transport processes (multiphase processes) in the hydrosystem subsurface is consistency. ‘Thus, the objective of this book is to develop a consistent, and generally un- derstandable formulation of the basic physical phenomena and concepts, to present a uniform description of the mathematical and numerical modeling, and to discuss the latest developments in the field of computing coupled pro- cesses for the special case of porous and heterogeneous media. Some general aspects concerning the selection of the relevant physical processes and the respective pa as well as the mathematical and numerical modeling, are shortly mentioned in the following. flow and transport processes in the hydrosystem subsurface is only possible if the fluid phases are represented individually and if, at the same time, their interaction depending on the pore space is taken into account. When we discussed the relevant phenomena, we have seen that density, viscosity and composition of the fluids depend on the thermodynamic state in a complex way. Gases and liquids, for example, re- act differently to changes in pressure and temperature. Furthermore, changes of the thermodynamic state result in phase transitions of individual compo- nents (e.g., vaporization, condensation and solution) or in the appearance of a new phase or the disappearance of an existing one. An additional, impor- tant aspect is the existence of capillary forces. They result. from interfacial tensions between the fluid phases and the solid phase and describe differ- ent pressures in the wetting and the non-wetting fluid. First, the capillary forces are important at. the micro scale. A macroscopic consideration leads to capillary pressure relations which must be formulated depending on the satu- ration. The capillary pressure-saturation relationship is the most importantal remarks iption of interaction between the solid matrix and fluid in a multiphase system. This aspect must be accounted for in the mathematical, as well as in the numerical model. The interaction of the fluid phases depending on the pore space available for flow is described by the relative permeability, which also is a function of the actual saturation. The concept of the rel- ative permeability is based qualitatively on a consideration of microscopic processes, ‘The parameters occurring in the numerous proposed functions, however, must be interpreted as model parameters which account for, ¢.g., the type of displacement process and the formation of preferred flux paths due to heterogeneities in the sense of effective parameters. All these aspects show that, for the formulation of the conceptual model, a large number of pa- rameters must be described in order to account for the substance properties and their distribution within the system, The specific, controlled laboratory experiment is essential for the examination and quantification of the relevant model parameters. ‘The mathematical model creates a mathematical basis for the concep- tual model. The coupled balance equations are formulated, and the system dependent equations of state and the boundary and initial conditions are a counted for. Here, it is most important to guarantee the approximation of the essential parameters by a hierarchic structure of the processes which must be quantified. The comparison of different discretization methods in Chapter 5 has shown that, for the modeling of coupled processes, we should always use a method which guarantees a direct connection between the coupled multi- phase processes and the selected discretization method, Specifically, a method which corresponds to or is based on the Godunov scheme, as well as to a con servative formulation should be applied. This objective can only be achieved by a consistent model formulation A central difficulty concerning the formulation of prognostic models for the description of hydrosystems is that the coupling of the physical, chemical and microbiological processes varies strongly, so that the flow and trans- port. processes take place at extremely different scales. These range from the regional scale of an investigated area and the geological structure of the subsurface and the pore space to the molecular scale of the microbiological 7. Final remarks 345 processes. At the moment, there are no models or measuring methods which account for such a large variety in a consistent, way. Therefore, models are for- mulated only for a specific scale. Such a description accounts for microscopic processes at a higher scale only in the form of averaged effective parame- ters. A main difficulty is the upscaling, the transition from one scale to a higher scale. Up to now, only partial solutions exist to this problem, e.g., for the saturated domain in the case of simple conservative flow and transport processes, As far as the experimental investigation of the flow and transport processes is concerned, there is a substantial need for controlled, balance- able laboratory experiments at a half-technical scale which examine coupled processes under quasi-natural conditions. In the field of numerical modeling, on the other hand, the introduction of new computer technologies (parallel processing) and the simultaneous development of new, efficient algorithms result in continuously improving conditions for the numerical simulation of coupled processes at small scales and large systems at the original scale ‘Thus, we can say that a consistent model formulation where the mathe- matical and numerical formulation fits in with the model concept is a basic clement in the range of existing methods. A consistent model helps, above all, to understand processes better and to strengthen confidence in the inves- tigation methods and process formulations. In order to guarantee permanent availability of groundwater for the sup- ply of drinking water, predictive instruments must be provided which account, for long-term developments. Thus, a large-scale model including important microscale effects is necessary for the evaluation of the long-term develop- ment (quantity and quality) of the hydrosystem subsurface and the utilization and remediation strategies. This includes further development of models for hydrosystems in order to prepare, utilize and examine data of the hydrosys- tem subsurface, as well as the final examination and control of remediation projects and, if necessary, their improvement.References LM. Abriola and G.P. Pinder. A multiphase approach to the modelling of Porous media contamination by organic compounds 1, Equation development Water Resources Research, 21, 1985. - M.B. Allen. Numerical modelling of multiphase flow in porous media. Advances in Water Resources, 8:162 - 187, 1985. . T. Arbogast, M.P. Wheeler, and N.-Y. Zhang. A nonlinear mixed finite clement method for a degenerate parabolic equation arising in flow in porous media. SIAM Journal Numerical Anal., pages 1 ~ 24, 1996, J. 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Water Resources Re- search, 25(6):1422 ~ 1428, 1989,Index accumulation term, 97 accuracy, 141 artificial diffusion, 250 average velocity, 96 bench-scale experiment, 300 binary gas, 123 Boltzmann constant, 120 boundedness principle, 250 box method, 239 Brownian molecular motion, 115 Bubnov-Galerkin, 153 Buckley-Leverett, 150, 175, 179, 195, 201 Buckley-Leverett equation, 108 Buckley-Leverett, problem, 250 capillary pressure, 53 capillary pressure-saturation relation 53, 54 Cauchy boundary condition, 92 characteristic, 176 chemical equilibrium, 34 Chord-Slope, 171 Clausius-Clapeyron differential equation, 329 coefficient matrix, 162 collocation method, 163 component, 29, 32, 34 conservation laws, 85 conservative, 246 conservative discretization, 146, 147 consistent, 145 continuity equation, 95 continuum, 24 control volume finite clement method, 162 convective flux, 248 convergence, 141 coupled nonlinear balance equation, 171 Courant-Priedrichs-Lewy, 203 Crank-Nicholson, 1 cross-diffusion, 205 cut-off fracture aperture, 60 Dalton’s law, 328 Darcy velocity, 96, 101 Darcy's law, 85, 99 defect term, 150 density, 38 Dirichlet condition, 92 discretization error, 146 dispersion tensor, 115 dusty gas model, 128 effective permeability, 72 effective saturation, 66 energy equation, 132 entropy condition, 184, 192 Eulerian, 88 Eulerian approach, 49 explicit, 165 explicit Adams-Bashforth scheme, 167 explicit Luler, 166 extensive, 30 fibre optics, 301 Fick’s first law, 123 Fick’s law, 115, 127 Fickian diffusion constant, 125 finite difference method, 143 finite element, 155 finite element method, 143 finite volume, 155 finite volume formulation, 238 finite volume method, 145, flux-corrected method, 222 fractal model, 63 fractional flow equation, 107 fractional flow function, 178, 181 fracture, 80 fracture network, 28 front velocity, 179 FU-CVFE formulation, 237 Pally Upwind Galerkin, 249 Fully Upwind method, 201 funicular saturation, 65 Galerkin formulation, 232 Gauss integral, 88 Gauss’ integral theorem, 230 generalized Darcy law, 102 Gibbs, 30, 93 Gibbs phase rule, 93 Godunov method, 201, 208 Green’s integral theorem, 153 heat pipe effect, 324 Heury coefficient, 35 Henry’s law, 35, 119 heterogeneities, 264 heterogeneous reaction, 118 hexahedron elements, 158 homogeneous, 30 homogeneous reaction, 118 Index homogeneous systems, 30 hybrid scheme, 200 hydraulic conductivity, 72, 101 hydrodynamic dispersion, 116 hydrodynamic dispersion tensor, 117 hyperbolic differential equation, 175 hysteresis, 64 IMPES, 168, 225, 291 IMPES method, 106 implicit, 165 implicit Euler, 166 influence coefficient technique, 234 initial boundary value problem, 91 insular saturation, 65 intensive, 30 interfacial tension, 50 irreversible dissipation, 89 Kelvin equation, 329 Klinkenberg effect, 127 Klinkenberg factor, 130 Knudsen, 24 Knudsen diffusion, 126 Knudsen number, 86 Lagrange’s interpolation condition, 158 Lagrangian approach, 49 Laplace equation, 53 Lax, 150 Lax equivalence theorem, 145 least squares, 154 Leverett function, 265 line elements, 158 lumped mass matrix, 231 Jumped matrix, 162 macro scale, 24 macroscopic capillarity, 53 macroscopic continuum, 24 macroscopic pore volume, 27 mass fraction, 35Index 162 imathematical conditions, 28 McWhorter-problem, 258 mechanical equilibrium, 33 mesoscale, 29 micro scale, 24 mixed-hybrid finite element method, 225, mole fraction, 35 molecular consideration, 23 molecular diffusion, 24 momentum balance, 99 momentum equation, 85 monotonic, 145 monotonic solution, 145, 246, 254 MUPTE, 299 MUFTE-ug, 299 multiphase system, 96 multiphase /multicomponent system, 116 MUSCL scheme, 209 naturally fractured rock, 81 Neumann boundary condition, 92 Newton’s law, 97 Newton-Raphson linearization, 170 non-isothermal three-phase system, 136 open system, 29 parallel pore model, 128 Peclet number, 142, 197, 200, 247 pendular saturation, 65 Petrov-Galerkin, 153, 214 Petrov Galerkin method, 236, 247 phase, 29, 32, 34 physical conditions, 28 Picard linearization, 169 piezometric head, 101 plane parallel plates, 60 pore size distribution, 28 positive transmissivity condition, 237 pressure formulation, 104 pressure head, 101 pressure-saturation formulation, 104, 229 primary variables, 30, 139 quadrangular elements, 158 Rankine-Hugoniot condition, 151, 191 Rankine-Hugoniot jump condition, 183 Raviart~Thomas space, 226 relative permeability, 72 relative permeabi relation, 74 representative elementary volume (REV), 24-27 Reynolds number, 86 Reynolds transport theorem, 87 Riemann problem, 177, 179, 180, 201 round-off error, 146 Runge-Kutta method, 331 sand box experiment, 300 saturation formulation, 104 secondary variables, 139 semi-discrete method, 164 semi-implicit method, 213 slip flow, 127 solution, 29 space-time finite elements, 164 specific energy, 44 specific enthalpy, 44 specific heat capacity, 47 spreading fluids, 59 stability, 141 stable, 145 Standard Galerkin, 153, 197, 249 Standard Galerkin method, 235, 247 Stokes relation, 98 subdomain collocation, 154, 163 subdomains, 155 surface tension, 47 test functions, 153 thermal equilibrium, 33 thermodynamic equilibrium, 33, 119 thermodynamic process, 85 thermodynamic system, 29 thermodynamic terms, 29 three-phase system, 110 Total Variation Diminishing (TVD). 208 total velocity, 106 transition condition, 264 transmissivity integral, 235 transport. properties, 146 Index trichloroethylene (TCE), 301 truncation error, 145, 146, 150, 214, 217 upwind difference, 200 variation principle, 152 VEGAS experiment, 335 viscosity, 42 water density, 38 weak formulation, 153 weighted residual method, 152 weighting functions, 153 Young’s equation, 51