BOOK - Numerical Simulation of Reactive Flow in Hot Aquifers

C. Clauser (Ed.
)
Numerical Simulation of Reactive Flow in Hot Aquifers
Springer-Verlag Berlin Hedelberg GmbH
Christoph Clauser (Ed.)
Numerical Simulation
of Reactive Flow
in Hot Aquifers
SHEMAT and Processing SHEMAT
With Contributions by
Jorn Bartels, Li Zhen Cheng, Wen-Hsing Chiang,
Christoph Clauser, Suzanne J. Hurter, Michael Kiihn,
Volker Meyn, Hansgeorg Pape, Daniel Ee. Pribnow,
Giorgio Ranalli, Wilfried Schneider, Heinke Stofen
rn::n!l1 , 202 Figures, 139 in Colour, and 83 Tables

With _
i Springer
EDITOR
Professor Dr. Christoph Clauser
Aachen University (RWTH)
Applied Geophysics
LochnerstraBe 4-20
52056 Aachen
Germany
email: c.clauser@geophysik.rtwh-aachen.de
Internet: http://www.geophysik.rwth-aachen.de
With the purchase of this product the customer has legal access to
updated versions of the software. For details, please consult
http://link.springer.de/software/shemat/reg..Jorm.htm
Additional material to this book can be downloaded from http://extras.springer.com.
ISBN 978-3-642-62866-5 ISBN 978-3-642-55684-5 (eBook)

DOI 10.1007/978-3-642-55684-5
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Originally published by Springer-Verlag Berlin Heidelberg New York in 2003
Softcover reprint of the hardcover lst edition 2003
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Contents
Contents ................................................................................................................. V
Contributing Authors ......................................................................................... IX
1 Introduction ........................................................................................................ 1
Christoph Clauser and Jorn Bartels
2 Numerical Simulation of Reactive Flow using SHE MAT ............................... 5

Jorn Bartels, Michael Kuhn, and Christoph Clauser
2.1 General .................................................................................................... 5
2.2 Governing Equations ............................................................................... 6
2.2.1 General ............................................................................................. 6
2.2.1 Ground Water Flow ......................................................................... 8
2.2.2 Heat Transport ................................................................................. 9
2.2.3 Species Transport ........................................................................... 11
2.2.4 Physical Properties ......................................................................... 12
2.2.5 Chemical Reactions ....................................................................... 16
2.3 Numerical Techniques ........................................................................... 18
2.3.1 Finite Difference Method ............................................................... 18
2.3.2 Flow Discretization ........................................................................ 19
2.3.3 Discretization Schemes for Transport of Heat and Dissolved
Species .................................................................................................... 21
2.3.4 Equation Solver. ............................................................................. 25
2.3.5 Time Step Control .......................................................................... 26
2.3.6 Process Coupling ........................................................................... 28
2.4 Input / Output ........................................................................................ 32
2.4.1 General Overview .......................................................................... 32
2.4.2 Control File .................................................................................... 32
2.4.3 Input File ........................................................................................ 33
2.4.4 Output File ..................................................................................... 48
2.4.5 Plot Files ........................................................................................ 48
2.4.6 Output Grid .................................................................................... 50
2.4.7 Monitoring Files ............................................................................ 50
2.4.8 Run-time Information .................................................................... 51
2.5 Practical Modeling: Remarks, Explanations and Instructions ............... 52
2.5.1 Problem Size .................................................................................. 53
2.5.2 Remarks on Flow Input Parameters ............................................... 53
2.5.3 Boundary Conditions and Wells .................................................... 53
2.5.4 Time ............................................................................................... 54
2.5.5 Convergence .................................................................................. 55
2.6 Code Verification .................................................................................. 56
VI
2.6.1 Theis Problem ................................................................................ 56

2.6.2 Rotating Cone Test ........................................................................ 60
2.6.3 Henry's Problem ............................................................................ 64
2.6.4 Elder's problem .............................................................................. 68
3 Pre- and Post-Processing with "Processing SHEMAT" ................................ 75

Michael Kuhn and Wen-Hsing Chiang
3.1 What is Processing SHEMAT? ............................................................. 75
3.1.1 Professional Graphical Data Input Features ................................... 75
3.1.2 Sophisticated Modeling Tools ....................................................... 75
3.2 Modeling Environment ......................................................................... 76
3.2.1 Units .............................................................................................. 76
3.2.2 Toolbar........................................................................................... 77
3.2.3 Grid Editor ..................................................................................... 78
3.2.4 Data Editor ..................................................................................... 82
3.2.5 Value .............................................................................................. 87
3.2.6 Options ........................................................................................... 91
3.3 Menu System ......................................................................................... 99
3.3.1 File ................................................................................................. 99
3.3.2 Grid .............................................................................................. 101
3.3.3 Type ............................................................................................. 103
3.3.4 Time ............................................................................................. 107
3.3.5 Flow ............................................................................................. 110
3.3.6 Heat. ............................................................................................. 115
3.3.7 Transport ...................................................................................... 118
3.3.8 Reaction ....................................................................................... 121
3.3.9 Models ......................................................................................... 128
3.3.10 Tools .......................................................................................... 131
3.3.11 Help ........................................................................................... 153
4 Advanced Features ......................................................................................... 153

Michael Kuhn and Hansgeorg Pape
4.1 Chemical Equilibrium Speciation for Brines at High Temperatures and
Ionic Strength ............................................................................................ 153
4.1.1 Activity calculations .................................................................... 154
4.1.2 Comparison ofthe Pitzer and Debye-Huckel Models .................. 157
4.1.3 Chemical Module based on Pitzer's Equations ............................ 158
4.1.4 Specification of the Chemical Module ........................................ 163
4.2 Fractal Relation Between Porosity and Permeability: Theory and
Verification ............................................................................................... 171
4.2.1 Introduction ................................................................................. 171
4.2.2 Permeability Derived from Pore Space Models ........................... 172
4.2.3 Exponents in the Relationship between Porosity and Permeability
Implemented in SHEMAT .................................................................... 187
Contents VII
5 Tutorial for "Processing SHEMAT" ............................................................ 189

Heinke StOfen and Michael KUhn
5.1 Introduction ......................................................................................... 189
5.1.1 General Information ..................................................................... 189
5.1.2 How to use this Tutorial... ............................................................ 189
5.1.3 Description of the Example Problem ........................................... 190
5.2 Creating a Fluid Flow, Heat Transfer, and Solute Transport Model ... 191
5.2.1 Generating a New Model ............................................................. 191
5.2.2 Defining the Flow Parameters ...................................................... 202
5.2.3 Defining the Heat Parameters ...................................................... 204
5.2.4 Defining the Transport Parameters .............................................. 205
5.2.5 Running Models and Visualizing Results .................................... 207
5 .3 Using the Geochemical Reaction Module ........................................... 210
5.3.1 General Information ..................................................................... 210
5.3.2 Refining the Model Grid .............................................................. 210
5.3.3 Defming the Reaction Parameters ................................................ 213
5.3.4 Running Geochemical Reaction Models and Visualizing Results216
5.4 Expanding the Model to Three Dimensions ........................................ 217
5.4.2 Defining the additional Model Parameters .................................. 218
5.4.3 Running 3-D Models and Visualizing Results ............................. 223
6 Applications .................................................................................................... 229

Jom Bartels, Li Zhen Cheng, Christoph Clauser, Suzanne Hurter, Michael
Kuhn, Volker Meyn, Daniel Pribnow, Giorgio Ranalli, Wilfried Schneider,
Heinke StOfen
6.1 Development of a Preferential Flow Path in an Anhydrite Cemented
Sandstone: Numerical Simulation of a Core Flooding Experiment .......... 231
Michael Kuhn
6.1.1 Problem description ..................................................................... 231
6.1.2 Laboratory core flooding experiment .......................................... 232
6.1.3 Concept and conditions for preferential flow path development. 233
6.1.4 Model description and assumptions ............................................. 233
6.1.5 Results and Discussion ................................................................ 239
6.7.6 Conclusion ................................................................................... 240
6.2 Modeling Flooding of a Sandstone Core with Reactive Transport and
Subsequent Changes in Porosity and Permeability ................................... 243
Jom Bartels, Michael Kuhn, Christoph Clauser and Volker Meyn
6.2.1 Problem description and experimental data ................................. 243
6.2.2 Model Description and Assumptions ........................................... 247
6.3 Injection Well with Reaction Kinetics ................................................. 253
Michael Kuhn and Wilfried Schneider
VIII
6.3.4 Conclusion ................................................................................... 262

6.4 Magmatic Intrusions in Long Valley Caldera ..................................... 263
Suzanne Hurter
6.4.1 Long Valley Caldera: introduction and regional setting .............. 263
6.4.3 Steady-state Conductive Models .................................................. 269
6.4.4 Transient Models of Heating and Cooling ................................... 273
6.4.5 Discussion .................................................................................... 274
6.5 Rhine Graben Cross Section ............................................................... 277
Daniel Pribnow
6.5.1 Rhine Graben: Introduction and regional setting ......................... 277
6.5.2 Temperature Data Across the Upper Rhine Graben .................... 278
6.5.5 Discussion .................................................................................... 283
6.6 Thermal Transect of Continental Lithosphere in Canada .................... 287
Li Zhen Cheng and Giorgio Ranalli
6.6.2 Temperature in the lithosphere: a matter of uncertainty .............. 288
6.6.3 Model description ........................................................................ 290
6.6.4 Results and discussion ................................................................. 293
6.7 Waiwera Coastal Geothermal System ................................................. 297
Heinke SWfen and Michael Kuhn
6.7.2 Observations ................................................................................ 299
6.7.5 Conclusions ................................................................................. 316
References .......................................................................................................... 317
Index ................................................................................................................... 331

Contributing Authors IX
Contributing Authors
Jorn Bartels*
Geothermie Neubrandenburg Ltd., PO Box 110120,
D-17041 Neubrandenburg, Germany; bartels.gtn@gtn-online.de
Li Zhen Cheng§ and Giorgio Ranalli

Ottawa-Carleton Geoscience Centre, Carlton University, Ottawa Ontario
K1 S 5B6, Canada; li@olympus.geotop.uquam.ca: granalli@ccs.carleton.ca
Wen-Hsing Chiang
Excel Info Tech, Inc., 20 Fairbanks, Suite 187, Irvine, CA 92618, USA;
wchiang@neteit.com
Christoph Clauser and Hansgeorg Pape

Applied Geophysics, Aachen University (RWTH),
Lochnerstr. 4-20, D-52056 Aachen, Germany;
c. clauser@geophysik.rwth-aachen.de; h.pape@geophysik.rwth-aachen.de
Suzanne J. Hurter
Geoforschungszentrum Potsdam, Telegrafenberg, D-14473 Potsdam,
Germany; hurter@gfZ-potsdam.de
Michael Kuhn, Wilfried Schneider, and Heinke Stofen

Dept. of Water Management and Water Supply, Technical University
Hamburg-Harburg, Schwarzenbergstr. 95, D-21073 Hamburg, Germany;
m.kuehn@tu-harburg.de: w.schneider@tu-harburg.de: sto&n@tu-harburg.de
Volker Meyn
German Petroleum Institute (IfE), Walter-Nernst-Str. 7, D-38678 Claus thal-
Zellerfeld, Germany; volker.meyn@tu-clausthal.de
Daniel F. C. Pribnow
Shell International Exploration and Production B. V, Volmerlaan 8, Postbus
60, NL-2280 AB Rijswijk, The Netherlands; d.pribnow@siep.shell.com
* presiously at Aachen University (RTWH)

§ now at : GEOTOP, Universite de Montreal, Pavillon President Kennedy,
Montreal, Quebec H2X 3 Y7, Montreal, Canada
1 Introduction
Christoph Clauser and Jom Bartels
SHE MAT (Simulator for HEat and MAss Transport) is an easy-to-use, general-
purpose reactive transport simulation code for a wide variety of thermal and hy-
drogeological problems in two and three dimensions. Specifically, SHEMAT
solves coupled problems involving fluid flow, heat transfer, species transport, and
chemical water-rock interaction in fluid-saturated porous media. It can handle a
wide range of time scales. Therefore, it is useful to address both technical and geo-
logical processes. In particular, it offers special and attractive features for model-
ing steady-state and transient processes in hydro-geothermal reservoirs. This
makes it well suited to predict the long-term behavior of heat mining installations
in hot aquifers with highly saline brines. SHEMAT in its present form evolved
from a fully coupled flow and heat transport model (Clauser 1988) which had
been developed from the isothermal USGS 3-D groundwater model of Trescott
and Larson (Trescott 1975; Trescott and Larson 1977). Transport of dissolved
species, geochemical reactions between the solid and fluid phases, extended cou-
pling between the individual processes (most notably between porosity and per-
meability), and a convenient user interface (developed from Processing Modflow
(Chiang and Kinzelbach 2001)) were added during several research projects
funded by the German Science Foundation (DFG) under grant CL 12117 and the
German Federal Ministries for Education, Science, Research, and Technology
(BMBF) under grant 032 69 95A-D and for Economics and Technology (BMWi)
under grant 0327095 (Bartels et al. 2002, Kuhn et al. 2002a).
A number of reactive transport codes are available for isothermal problems fo-
cusing on, but not restricted to, groundwater remediation in shallow reservoirs,
such as MOCDENSE (Sanford and Konikow 1989) coupled with PHREEQE
(Parkhurst et al. 1980), CHEMFRONTS (Baverman et al. 1999), MIN3P (Mayer
1999), PHT3D (Pommer et al. 2001). Reactive transport codes addressing also
heat transport are 3DHYDROGEOCHEM (Cheng and Yeh 1998),
TOUGH2IEWASG (Battistelli et al. 1997), CHEM-TOUGH2 (White 1995; White
and Mroczek 1998), and TOUGHREACT (Xu and Pruess 2001a,b; Xu et al.
2001). SHEMAT's advantage in respect to these codes, however, lies mainly in
(l) the extended availability of coupling relations between reaction, flow, and
transport via a novel and calibrated fractal relationship between porosity and per-
meability and a number of relations previously derived in literature for special re-
actions or rock types, and (2) the extended validity of the chemical reactions im-
plemented in SHEMAT for elevated temperature and high ionic strength of the
solution (compared to TOUGH REACT, and CHEM-TOUGH2):
3DHYDROGEOCHEM does not couple permeability to changes in porosity
due to chemical reactions at all, while TOUGHREACT, TOUGH2/EW ASG and
CHEM-TOUGH2 use empirical approaches or relations derived from simplified
pore space geometries valid for a very restricted type of reactions only (Weir and
2 Christoph Clauser and 10m Bartels
White 1996; Venna and Pruess 1988). In contrast, SHEMAT implements the
novel fractal approach of Pape et al. (1999) where penneability is given by a cali-
brated three-tenn power series of porosity. Further, Processing SHEMAT offers a
tool for estimating penneability by various methods based on supplementary
petrophysical and petrographical data.
SHEMAT comes with the user-friendly and versatile graphical user interface
Processing SHEMAT (PS) which greatly facilitates model set-up and modifica-
tion, parameter control, and post-processing. Processing SHEMAT is the platfonn
from which models can be set up interactively, simulation runs started, and results
viewed without leaving this environment. Processing SHEMAT and the computa-
tion kernel SHEMAT communicate via ASCII data files as shown in Fig. 1.1.
Online help and

documentation
liD
Processing ts===~~ SHEMAT
Sh~mat ascii-file
Data sets for

mineral reactions
Fig. 1.1. General structure of the simulation package SHEMAT / Processing SHEMA T
It is an important feature that the data set for mineral reactions can be adapted
or extended by a skilled user without accessing to the simulation code. This makes
it easy and straightforward to add other mineral systems to the data set.
Internal visualization in Processing SHEMAT should be understood as a tool
for a quick result check while working with the model. Presentation-quality visu-
alization is supported by an export of data into ASCII-fonnatted column files con-
taining 3-D distributions of all relevant quantities, such as required, for instance,
by Surfer® and TecPlot®'.
The fonnat of this book is somewhat unusual - neither a classical textbook nor
the typical program user manual. Instead, it provides in a systematical manner all
physical, chemical and numerical details of the code on the level which is required
for a thorough understanding. This way, the reader both learns about the capabili-
, Surfer and TecPlot are registered trade marks of Golden Software Inc. and Amtec Inc.
1 Introduction 3
ties of the code and hears about its limitations due to the assumptions made and
simplifications invoked.
Chapter 2 of this book introduces the processes which can be simulated by
SHEMAT: groundwater flow, heat transport, transport of dissolved species, and
chemical reactions between reservoir rock and fluid and discusses the governing
equations. Special attention is given to confined and unconfined aquifers, conduc-
tive and advective heat transport, and to kinetically controlled and equilibrium
chemical reactions. The hydraulic, thermal, and transport physical properties
which are required as input are discussed in detail and ranges and typical order of
magnitude values are presented. Next the numerical details are discussed with
special attention to the finite difference method and the discretization of the flow
equation, and the transport equations for heat and dissolved species. Here, special
attention is given to the discretization of the advection terms in the transport equa-
tions for which three schemes are available: a pure upwind scheme, the Il'in flux-
blending scheme, and the flux corrected Smolarkiewicz scheme. Implicit, explicit,
and weighted schemes for the solution of the systems of equations are discussed as
well as available options for automatic or individual time step control and cou-
pling of the different processes. Next, the structure and content of input, output
and plot files is presented. While most users may skip this, as these files are auto-
matically created or read by Processing SHEMAT, some users will find this in-
formation helpful. Then, some remarks, explanations, and instructions are pro-
vided with relevance to practical modeling, such as problem size, choice of
parameter values and boundary conditions, treatment of wells, and convergence.
The chapter closes with a set of standard benchmark tests used for code verifica-
tion, such as the Theis problem, the rotating cone test, Henry's problem, and
Elder's problem.
Chapter 3 is a detailed, step-by-step introduction to the user environment Proc-
essing SHEMAT. The user is guided through all steps involved in defining and
setting up a model. Processing SHEMA T provides a Windows 2 environment
which will be familiar to most users, with a main menu list from which drop down
menus can be activated. All information required for an input file is requested
from and provided by the user as the menus are worked through systematically.
This is demonstrated for a real case for which data is provided in associated files.
Simulation runs can be started directly from this user environment, and, as a spe-
cialty, the chemical speciation tool CHEMEQ can also be run independently from
SHEMAT for trial runs of chemical reactions defined in an input file. Finally,
Processing SHEMAT offers a selection of special purpose tools for: (1) estimating
permeability by one of seven different approaches from available supplementary
data; (2) interpolating irregularly distributed data onto a regular grid; (3) generat-
ing fields with a heterogeneous permeability distribution as input for stochastic
modeling with Processing SHEMAT; (4) displaying results either versus time or
as spatial distributions in a number of different ways; (5) converting Data into
ASCII format.
2 Windows is a registered trademark of Microsoft Inc.

4 Christoph Clauser and 10m Bartels
Chapter 4 is devoted to SHEMAT's advanced features: (1) The chemical equi-

librium speciation for brines at low to high temperature (0-90/150 0c) and low to
high ionic strength is an extension of the PHRQPITZ code originally developed by
Plummer et a1. (1988) from the aqueous ion-pairing model PHREEQE (Parkhurst
et a1. 1980) for the Na-K-Ca-Mg-Sr-Ba-Si-H-Cl-S04-0H-HCOrCOrCOTH20-
system at 25°C. The extension comprises replacing the Debye-Hiickel approach
by the Pitzer virial-coefficient approach (Pitzer 1973, Pitzer and Mayorga 1973
and 1974, Pitzer and Kim 1974, Pitzer 1975); (2) The novel, fractal relation be-
tween porosity and permeability calibrated for a variety of clean to shaly sand-
stones (Pape et a1. 1999) which allows to couple changes in porosity due to
chemical reactions between reservoir fluid and rock back to permeability.
Chapter 5 contains a tutorial for the use of Processing SHEMAT which ex-
plains in a step-by-step fashion (1) how to set up a flow and solute transport
model, (2) how to use the geochemical speciation module, and (3) how to extend a
2-D model to three dimensions.
Chapter 6 contains seven entirely different sample applications illustrating the
versatility of SHEMAT and its usefulness for a wide spectrum of applications.
Applications encompass: (1) a transient 2-D coupled flow, transport, and reaction
model of reactive transport in a laboratory core flooding experiment on the deci-
meter scale; (2) a transient I-D coupled flow, transport and chemical reactions
model of a reactive transport laboratory experiment on the meter scale; (3) a tran-
sient 2-D coupled flow, heat transfer, transport, and chemical reaction model (in-
volving both thermodynamic equilibrium and reaction kinetics) of an injection
well in a geothermal hot water reservoir; (4) steady-state and transient 2-D heat
transfer models of magmatic intrusions in a volcanic caldera; (5) a steady-state
2-D coupled flow, heat, and salt transport model (including density driven ther-
mohaline convection) of a cross section of the Rhine graben; (6) a steady-state
2-D heat transport model of a cross section of the north-American continental
crust; (7) a transient 3-D coupled flow, heat transfer, solute transport, and chemi-
cal reaction model of a coastal geothermal aquifer.
The book ends with an extensive list of references and a subject index.
All of the SHEMAT verification examples in Chapter 2, the SHEMAT tutorial
in Chapter 5, and the SHEMAT applications in Chapter 6 may be either fully or
partially installed from the companion CD3 of this book: Within the main installa-
tion window, simply click on the buttons "SHEMAT Verifications", "SHEMAT
Tutorial", or "SHEMAT Applications", respectively or directly run the guided in-
stallation files "Verifications.Exe", "Tutotia1.Exe", or "Applications.Exe".
As a service to the purchasers of this book, occasional, complimentary updates
of the SHEMAT!Processing Shemat software will be made accessible as they be-
come available. For downloading, please access the book's homepage maintained
by Springer Verlag (http://link.springcr.dc/softwarc/shcmati).
3Introductory artwork by courtesy of Juliane Herrmann, Hannover

2 Numerical Simulation of Reactive Flow using
SHEMAT
16m Bartels, Michael Kuhn, and Christoph Clauser
2.1 General
SHEMAT handles the following classes of problems:

1. one individual process:
• groundwater flow;
• conductive heat transport;
• diffusive species transport;
• chemical reactions;
2. two coupled processes:
• groundwater flow combined with heat transport;
• groundwater flow combined with species transport;
3. three or four coupled processes:
• groundwater flow combined with species transport and chemical reac-
tions;
• prescribed flow, species and heat transport combined with chemical
reactions;
• combined groundwater flow, heat and species transport, and chemical
reactions.
SHEMAT uses a finite difference method to solve the partial differential equa-
tion. Three schemes available for the spatial discretization of the advection term in
the transport equations:
• a pure upwind scheme;

• the Il'in flux blending scheme;
• the Smolarkiewicz diffusion corrected upwind scheme.
The resulting system of equations can be solved explicitly, implicitly or semi-
implicitly. For implicit and semi-implicit time-weighting the sets of linear equa-
tions are solved iteratively by the strongly implicit procedure (SIP, Weinstein et
al. 1969).
6 10m Bartels, Michael Kuhn, and Christoph Clauser
2.2 Governing Equations
2.2.1 General
Variables are identified when they are used the first time. For a quick reference,
Table 2.1 lists the quantities and their abbreviations used in this text, and their
units used in SHEMAT. Generally, vectors are indicated by bold face, and tensors
by underscoring, e.g. v, K for Darcy velocity (specific discharge) and hydraulic
conductivity.
SHEMAT solves the flow and transport equations on a Cartesian 2-D or 3-D
grid with coordinates x, y, z or, alternatively, on a 2-D vertical cylindrically sym-
metric grid with radius and depth coordinates rand z, respectively. Internally, the
x,y,z- and r,z-coordinates are associated with indices I, J, and K and I and K,
respectively.
SHEMAT uses a block-centered grid, where nodes are located at the center of
the grid cells. The origin of the grid is the nodal block in layer k = 1 (at the base of
the grid), front left-hand comer. Layer KO is at the top of the grid, i is the column
index (x-direction, from left to right), and j the row index (y-direction, from the
front to the back) (Fig. 2.1). SHEMAT's graphical user interface, Processing
SHEMAT deviates from this convention as it counts K from top to bottom and J
from back to front. Users of the package SHEMAT / Processing SHEMAT need
not be concerned with these details, however, as both conventions are being made
compatible internally. These subtleties need to be kept in mind only, when in this
chapter the top layer is associated with the index KO instead of 1, as is the conven-
tion used in Processing SHEMAT.
The size of the grid may vary from column to column, row to row, and layer to
layer. However, the dimension of adjacent nodal blocks should not differ by more
than a factor of 1.5.
k
_____--------"71 (10, JO, KO)
(1, 1, KO)
(1, JO, 1)~-----_+-___7
(1,1,1)
(10, 1, 1)
Fig. 2.1. Node numbering convention used in SHEMAT
2 Numerical Simulation of Reactive Flow using SHEMAT 7
Table 2.1. Notation
Symbo~I_____Q~ua_n_t_iryL-_________________________U~n~i~turs~e~d~in~SH~E~M~A~T~
A A~ ~
c Concentration; specific heat capacity mmol L- 1; J kg- l K- 1
Cr Fluid specific heat capacity J kg- l K- 1
Cr Rock specific heat capacity J kg- l K- 1
(pc) Volumetric thermal capacity J m- 3 KI
D Dispersion coefficient
Dr Fractal exponent
Dm Molecular diffusion coefficient
dt (or L1t) Time step or time interval
FANISOl, F ANISOJ Coefficients of thermal conductivity anisotropy
g Gravitational acceleration
H Heat source/sink; heat production rate
h Hydraulic potential, head
ho Hydraulic potential, head; reference value
lAP/Keg Ion activity product/chemical equilibrium constant
k Permeability m2
K Hydraulic conductivity ms- l
P Pressure MPa
q heat flow Wm-2
Q Source/sink of dissolved substances mol L- 1 S-I
Ss Specific storage coefficient m- l
t Time s
T Temperature; symbol T also used for °C
Tortuosity
T rer Reference temperature °C
v Darcy (filtration) velocity, specific discharge ms- l
W Fluid source/sink m3 S-l
x,y,z Space coordinates m
a Rock compressibility Pa- l
aT Transverse dispersion length m
aL Longitudinal dispersion length m
~ Fluid compressibility Pa- l
~c Linear density influence factor gL- 1 mmor l
8 Kronecker Delta
$ Porosity
$e Effective porosity
2,r Fluid thermal conductivity
/-l Dynamic viscosity
co Coefficient of implicit/explicit time weighting
P Density kgm-3
Po Density at reference conditions kgm- 3
p* Fluid density of source kgm- 3
Pr Fluid density kgm- 3
Pr Rock density kgm-3
~, S, \jI Space coordinates m
2.2.1 Ground Water Flow
Confined Aquifer
Specific discharge (per unit area of cross section) or Darcy velocity v is defined by
the Darcy equation:
k
V=-=[VP+Pf gVZ]. (2.1)
Il
Conservation of mass is expressed by the continuity equation:
(2.2)
Combining Eqs. 2.1 and 2.2 yields, after some manipulation,
Pf(a+~~)ap =V[Pf~( VP +PfgVz)]+ WsP*'

at Il '-v-' '-.r--' '--v----' (2.3)
free forced
convection convection source term
where Ws = W/dV is the specific source strength, i. e. the source strength nor-
malized by volume. The fluid density Pf can be written as:
(2.4)
where Po is the density at reference conditions (i.e. temperature and salinity) and
the relative density Pr is defined as:
(2.5)
The hydraulic constant density reference potential (head) ho is given by
ho = z + p/(Po g). (2.6)
Thus, for VP one obtains:

VP=Po g(Vho -Vz), (2.7)
and
ap aho
-at = Po gat· (2.8)
Combining Eqs. 2.3, 2.4, 2.6 and 2.8 yields the equation in Cartesian coordi-
nates (x, y, z) which is implemented in SHEMAT:
Pf
ah P
g(a+~~)_o =V[~(Vho+PrVz)]+Ws L.
k *
'---v----' at Il Po (2.9)
ss '----.r---' '-v---'
K W'
Ss is the specific storage coefficient, and K the hydraulic conductivity tensor. Ex-
pressing the divergence in Eq. 2.9 in terms of components and assuming a diago-
nal form for K one obtains the flow equation as
(2.10)
Note that the prognostic variable in SHEMAT, the hydraulic reference head ho, is
a transformed pressure coordinate. To obtain the real measured hydraulic head, h,
the vertical density distribution needs to be known. The modeler has to choose a
reference temperature and salt concentration to define an appropriate reference
density. Observed hydraulic heads - required for boundary conditions and calibra-
tion - need to be expressed as reference density heads ho according to Eq. 2.6.
In solving cylindrically symmetrical problems, SHEMAT solves the flow equa-
tion in vertical cylindrical coordinates r and z, where r is the distance from the ver-
tical axis of symmetry and z is depth. In cylindrical (r, z)-coordinates the flow
equation reads:
SSataho -wl=~~{r(K
rar
aho)}+~(K
far
aho +p).
az Zaz f (2.11 )
Here, the elements of the hydraulic conductivity tensor K are defined with respect
to the axes of a vertical cylindrical coordinate system.
Unconfined Aquifer
Unconfined layers can be realized for 2-D or 3-D problems which are constructed
in Processing SHEMAT from horizontal layers. If one or more of the layers form
an unconfined aquifer (variable TOPF = 'FREE'), transmissivity is used in Eqs.
2.9, 2.1 0 or 2.11 instead of hydraulic conductivity. To this end, the equation is
multiplied by the layer thickness (delz (K) for the layer K) for all terms in Eq.
2.9 except the x- and y-components of the spatial derivative. For them, the actu-
ally saturated thickness is computed prior to each hydraulic iteration. Thus, the
dewatering of an unconfined aquifer can be accounted for.
Unconfined layers need not to be the upper layers and can also be situated be-
Iowa confined layer.
2.2.2 Heat Transport
Convection and Conduction
To derive the heat transport equation, consider the change in heat content of a con-
trol volume dV with surface area dF during a time interval dt. Conservation of en-
ergy requires that
10 Jom Bartels, Michael Kiihn, and Christoph Clauser
faQ dV = f~(p c T)dV = f(~ V T - Pf cf Tv) n dF + f H dV .

IV
at at V
~
I
~
IF diffusion
'--------v----J
advection V productio~
(2.12)
change of heat content in time of heat
Applying Gauss' theorem to Eq. 2.12 yields:
f(~VT-Pf cf T v)ndF= fV(~ VT-Pf cf T v)dV, (2.13)

F V
where n is the unit vector associated with the surface F, perpendicular to F and di-
rected outward. Thus, one obtains for a single control volume dV:
(2.14)
Weighting rock and fluid contribution to volumetric thermal capacity linearly

with the porosity~, the left-hand side of Eq.2.14 becomes:
a a
at {pcT} = at ([Pf cf ~+Pm cm (l-~)] T)
(2.15)
a aT
=T at[Pf Cf ~+Pm Cm (1-~)]+[pf Cf ~+Pm Cm (1-~)]at·
During time interval dt, porosity ~, as well as the other material properties, is
treated as a constant. Therefore, the first term of the right hand side in Eq. 2.15
vanishes, yielding:
(2.16)
With these simplifications in Eq. 2.14, the heat transport equation in Cartesian co-
ordinates (x, y, z) which is implemented in SHEMAT becomes:
(2.17)
In cylindrical coordinates (r, z) the equation implemented in SHEMAT reads:
(2.18)
Heat Sources
The following heat sources can contribute to the heat generation term H(i, j, k)
[W m- 3 ] in Eq. 2.17 in a cell (i, j, k):
• Constant basal heat flow (at lower boundary only)

• Rock heat production rate composed by the contributions of the constitu-
ent minerals
• Global fluid heat production rate
SHEMAT provides for a spatial distribution of rock heat production rate be-
cause the mineral concentration may vary in the model domain, and assumes a
constant fluid heat production rate.
A first approximation of the basal heat flow in absence of specific data is given
by the range of 0.04 -0.08 W m- 2 (on the continents) and 0.1 - l.0 W m- 2 (in the
oceans).
2.2.3 Species Transport
The transport equation for dissolved species is derived from mass conservation.
As in the previous case of heat transport, consider the change in species content in
a control volume dV=~x~y~z during a time interval dt. The difference between
inflow and outflow of solute mass due to advection and fluid sinks or sources can
be expressed in terms of the Darcy velocity, v, by:
D
- { -(vx D
c)+-(Vy D
c)+-(vz c) } ~x ~y &+ W cs ' (2.19)
Ox 8y DZ
where W is the volume flow rate of the source and Cs the source concentration
(e.g. Zheng and Bennett, 2002).
The diffusive and dispersive solute flux across the area ~y~z in x-direction is
given in analogy to Fick's first law of diffusion by:
DC
- ( Dxx -+D DC DC)
xy -+Dxz - <!>e ~y ~z, (2.20)
dx dy dz
where <!>e is the effective porosity. In the volume element ~x~y~z, the difference
between inflow and outflow of solute mass in x-direction due to dispersion is
therefore:
D( Dxx-+Dxy-+Dxz-
-- DC DC DC) <!>e~x~y~z. (2.21 )
Ox dx dy dz
Similar expressions are obtained for the dispersive fluxes in y- and z-direction.
Summing up the contributions from advection, molecular diffusion and disper-
sion, the change with time of the concentration of a single dissolved species in the
most general case, in which velocity and concentration may vary in three dimen-
sions, is given by the species transport equation:
12 JOm Bartels, Michael KUhn, and Christoph Clauser
Wc
where Q == s (2.22)
L1x L1y ~z
The equivalent of Eq. 2.22 in cylindrical (r,z)-coordinates follows in the same

manner as for the heat transport equation, and is analogous to Eq. 2.18, since both
diffusion advection equations are same type of differential equation.
2.2.4 Physical Properties
The following hydraulic, thermal and transport properties are required by

SHEMAT. Reasonable ranges are suggested that may be used in case of lacking
specific information.
Hydraulic Properties
Porosity
SHEMAT does not distinguish between total and effective porosity.
reasonable range: ~ == 0.01 - 0.99
Permeability
Permeability kxx, kyy, and kzz along the principal axes of the permeability tensor is
specified by the value of kzz and corresponding anisotropy factors in x- and y-
direction, ANISOI and ANISOJ, with kxx= ANISOI x kzz and kyy== ANISOJ x kzz
reasonable range: k = 10.20 - 10- 10 m2
The fluid properties density, viscosity, compressibility, specific heat capacity,
and thermal conductivity, are updated simultaneously during the numerical simu-
lation according to varying pressure and temperature conditions. To this end,
SHEMAT includes the subroutine WATER1 which returns the properties of water
as functions of fluid pressure and temperature for pressures greater than the satura-
tion pressure or temperatures less than the critical temperature. WATER looses ac-
curacy near the critical point of water and should therefore not be used for prob-
lems in this temperature-pressure region. SHEMAT reports if (an how many)
values occur above the critic values of pressure or temperature. Further, WATER
is limited to pressures and temperatures below 100 MPa and 1000 DC, respec-
tively. SHEMAT reports if (and how often) these limits are exceeded at grid
nodes. In these cases the limiting values (100 MPa or 1000 DC) are used for calcu-
lations at this grid position and time step.
The function for the reduced volume is expressed according to the 1967 Inter-
national Formulation Committee (IFC) "Formulation for Industrial Use", also
1 WATER was programmed by Mase and Bessler (1991) at the Department of Geology of
the University of British Columbia on the basis of the AS ME steam tables in Meyer et. al
(1979).
adopted by the American Society of Mechanical Engineers (ASME). The thermal

expansion coefficient and compressibility are computed directly from the deriva-
tive of the approximating functions. WATER computes the isobaric thermal expan-
sion coefficient and the specific heat (at constant pressure) of water as a function
of density and temperature by a fourth-order polynomial fit to the surface gener-
ated by the density subroutine.
Thermal conductivity is calculated after Kestin (1978) and viscosity after Wat-
son et a1. (1980).
Specific Storage Coefficient, Fluid and Rock Compressibility
The specific storage coefficient Ss is computed from fluid density and com-
pressibility, Pf and ~, and from rock compressibility a:
(2.23)
Typical orders of magnitude for water compressibility are ~ ~ 4.6 X 10- 10 Pa- I (at
20°C and atmospheric pressure) and ~ ~ 4.4 X 10- 10 Pa- l (at 80°C and 19 MPa).
A constant rock compressibility a [Pa-I] is used in all property zones; the default
value is a = 1.0 x 10- 10 Pa- I. Rock compressibility is the inverse of the bulk
modulus: a = 1/bulk modulus [Pa-I]. Corresponding values of a [Pa-I] for different
rock types given by Freeze and Cherry (1979) are:
Material a [Pa-'] Material a [Pa-']
Clay 10-6 - 10-8 Jointed rock 10-8 - 10-10

Sand 10-7 _10- 9 Sound rock 10-9 _10- 11
Gravel 10-8 _10- 10
Fluid Density(T, P)
A typical order of magnitude for water density is 998.3 kg m- 3 (at 20°C and at-
mospheric pressure).
Dynamic Viscosity(T, P)
Typical orders of magnitude for water viscosity are 1.0 x 10- 3 Pa s (at 20°C and
atmospheric pressure) and 3.6 x 10-4 Pa s (at 80°C and 19 MPa).
Note that in all simulations (coupled and uncoupled) the temperature-dependent
hydraulic properties specific storage coefficient, fluid density, and fluid dynamic
viscosity are initialized at the start of the program according to the specified initial
temperature field via a call to WATER.
Thermal Properties
Fluid Thermal Conductivity(T, P)
Typical orders of magnitude for water thermal conductivity are 0.60 W mol KI (at
20°C and atmospheric pressure) and 0.67 W m- I Kl (at 80°C and 19 MPa).
14 Jom Bartels, Michael Kuhn, and Christoph Clauser
Rock Thermal Conductivity(T)

Rock thennal conductivity kr,x, kr,y, and kr,z along the principal axes of the conduc-
tivity tensor is specified by the value of kr,z and corresponding anisotropy factors
in x- and y-direction, FANlSOl and FANlSOJ:
(2.24)
The weighting between fluid and rock thennal conductivity, Ar and Ac, is either lin-
ear with porosity ~:
(2.25)
or geometric
(2.26)
SHEMAT accounts for he temperature dependence of rock thennal conductivity
according to Zoth and Hanel (1988) (note that Processing SHEMAT assumes a
reference temperature of20 °C for all thermal conductivities in case of coupling):
[
Ar (20°C) 1] ( T - 20°C Jj
(2.27)
770 +0.7 400-20°C'
350+20°C
where T and Tref are in °C. Fig. 2.2 illustrates Eq. 2.27 and Table 2.2 lists values
for thennal conductivity at room temperature of different rock types:
Table 2.2. Mean value and standard deviation ofthennal conductivity [W m· l Kl]
for different rock types at room temperature (Clauser and Huenges 1995)
rock type mean ± sd number of samples

high porosity 1.2 ± 0.4 983
sedimentary
low porosity 2.4 ± 0.6 1880
high porosity 1.9 ± 0.4 92
volcanic
low porosity 2.9 ± 0.7 234
rich in feldspar 2.6 ± 0.4 303
plutonic
low in feldspar 3.0± 0.6 1339
rich in quartz 5.8 ± 0.4 90
metamorphic
low in quartz 2.9± 0.6 1480
~
E
S 2.5
c
~
.;;:
U
-6c 2.0
8
co
E
~
Q)
£ 1.5
~
()
o
0::::
o 200 400 600 800 1000 1200 1400 1600

Temperature in °C
Fig. 2.2. Variation of rack thermal conductivity Aaccording to Eq. 2.27 for A(T ref) =
2.5 Wm- l K"1
Fluid Specific Heat Capacity(T, P)

Typical orders of magnitude for water specific heat capacity are 4187 J kg-} K-} (at
20°C and atmospheric pressure) and 4154 J kg- l K"l (at 80°C and 19 MPa).
Rock Specific Heat Capacity

The specific heat capacity of rock can be described by a second-order polynomial:
(2.28)
where the coefficients depend on rock type and T is in degrees centigrade. Table
2.3 suggests a range for the coefficients Ao, A}, and A2 which are calibrated by
data measured on quartz samples up to 300°C (Herrmann 2000):
Table 2.3. Coefficients of the specific heat capacity polynomial (Eq. 2.28) calibrated by
data measured on quartz up to 300°C
Parameter Value H
700 - 800
1.4 - 2.2
-0.0033 - -0.0016
16 15m Bartels, Michael Kiihn, and Christoph Clauser
Transport Properties
Diffusion and Dispersion
The general structure of the diffusion-dispersion tensor is
DXX DXY DXZ]

12 = [ DyX Dyy DyZ . (2.29)
Dzx DZy D zz
Dispersion is different in longitudinal and transversal direction to the flow, and the
porous medium dispersion tensor can be expressed as a function of the longitudi-
nal and transverse dispersion lengths, aL and aT (Bear 1972):
v· v· (2.30)
12 = Dij = aT IvlOii +(aL -aT )~+~e Dm 't Oij'
where Oij and't are Kronecker's delta and the tortuosity of the porous medium, re-
spectively. In the current version of SHEMAT, aL = aT, and Eq. 2.29 is reduced to
(2.31 )
Eq. 2.30 is valid only if the main flow direction is along one of the principal axes.
Generally, if seven or less neighboring nodes are used to approximate the second-
order spatial derivatives in a finite difference scheme, the components of diffusion
or dispersion diagonal to the grid are considerably underestimated (de Marsily
1986).
2.2.5 Chemical Reactions
Chemical reactions between reservoir rock and fluid as well as reactive transport
can be simulated by SHEMAT.
Range of validity
SHEMAT's chemical speciation module CHEMEQ is a modification of the geo-
chemical modeling code, PHRQPITZ (Plummer et al. 1988). It permits calcula-
tions of geochemical reactions in brines and other highly concentrated electrolyte
solutions using the Pitzer virial-coefficient approach for activity-coefficient cor-
rections. Reaction-modeling capabilities include calculation of aqueous speciation
and mineral-saturation as well as mineral solubility.
The results computed for each aqueous solution include the osmotic coefficient,
water activity, mineral saturation indices, mean activity coefficients, total activity
coefficients, and scale-dependent values of pH, activities of individual ions, and
activity coefficients of individual ions. A data base of Pitzer interaction parame-
ters is provided for the system Na-K-Ca-Mg-Sr-Ba-Si-H-CI-S04-0H-(HCO r

C0 3-C02)-H20 which is valid in the temperature range 0 - 150°C; for the calcite-
carbonic acid system set in parentheses the data base is valid in the temperature
range 0 - 90°C.
PHRQPITZ was developed by Plummer et al. (1988) from the aqueous ion-
pairing model PHREEQE (Parkhurst et al. 1980) replacing the Debye-Hiickel by
the Pitzer virial-coefficient approach (Pitzer 1973, Pitzer and Mayorga 1973,
Pitzer and Mayorga 1974, Pitzer and Kim 1974, Pitzer 1975).
The Pitzer treatment of the aqueous model is based largely on the equations as
presented by Harvie and Weare (1980) and Harvie et al. (1984). An expanded data
base of Pitzer interaction parameters is taken from He and Morse (1993) which is
identical to the partially validated data base of Harvie and others (1984) for the
system Na-K-Ca-Mg-Sr-Ba-Si-H-Cl-S04-0H-HCOrC03-COrH20 at 25°C, and
extended to higher temperatures.
The code was modified to include the calculation of temperature dependent
Pitzer coefficients. CHEMEQ uses the Newton-Raphson approach to solve a set of
algebraic equations by generating successively improved estimates of the molali-
ties and activity coefficients of the aqueous species.
The temperature range for equilibria in the PHRQPITZ. DAT file is variable
and is generally 0 - 150°C. However, the NaCI system is valid to 250°C, while
the carbonate system is reliable only to 90° C.
The temperature dependence of the solubility of several of the minerals in
PHRQPITZ . DAT is not known and large errors could result if calculations are
made at temperatures other than 25°C for these minerals. The minerals which are
tested for the temperature range 0 - 150°C are the chlorides halite (NaCl) and
sylvite (KCI), the sulfates mirabilite (Na2S04)* lOH 20, arcanite (K2S04), glaserite
(NaK3(S04)2), anhydrite (CaS04), gypsum (CaS04*2H 20), glauberite
(Na2Ca(S04)2), labile salt (Na4Ca(S04)/2H20, syngenite (K2Ca(S04)2*H20, Ce-
lestite (SrS04), and barite (BaS04) as well as quartz and silica (Si0 2). The phases
tested for the temperature 0 - 90°C are calcite (CaC03) and carbon dioxide
(C0 2),
Reaction Kinetics
For a single mineral species, i, which is composed of two ions, the change of con-
centration by precipitation or dissolution in a time interval ~t is given by:
E act } (Cion(t)-ceq(t))
~cmin i = ~t Areact ro exp { - - - . , (2.32)
, kB T ceq(t)
'---v------' ' ,
thermal activation sup ersaturation
where Areact=Atotal x Xmin, i is the reactive surface; Atotal is the total specific internal
surface in m2 m· 3; Xmin, i=O ... 1 is the percentage of the total surface covered by the
mineral i; ~Cmin, i is the change in concentration [mmol L· I ] of the mineral i; Cion(t)
and Ceq are the concentration and the equilibrium concentration [mmol L· I ] of the
ion species of the ion-pair forming mineral i; ro is the reaction rate [mol S·I m· 2];
E act is the activation energy for the molecular surface processes associated with
precipitation; kB ist Boltzmann's constant. Table 2.4 lists the storage allocated in
SHEMAT to the kinetic parameters Areacb Xmin, Eacb and roo
Table 2.4. Input structure of kinetic parameters
parameter dimension type

Atotal(X,y,Z) imaxxjmaxxkmax spatial distribution
xmin(i) 20 for every mineral species i, independent of position
Eact 20 for every mineral species i, independent of position
ro 20 for every mineral species i, independent of position
Generally, the chemical reaction calculation requires most of the computation

time. In general it is carried out for every single block. In cases where
(I) pressure, temperature and concentration have not changed since the last time
step, or (2) the time step is very small because of stability criteria defined outside
of the geochemical calculation, the required computation time can be significantly
cut down by reducing either the number of blocks per time step where calculations
are performed or the frequency for calculating new equilibrium concentrations.
Different options are available:
1. Set the frequency of transport steps per chemical reaction modeling step equal
to values greater than I (default: I)
2. for the calculation of chemical equilibrium: Set a threshold for temperature and
concentration changes L1T and L1C at a node (in %, after the heat and species
transport step) required for activating a new calculation of all equilibrium con-
centrations in this time step (defaults: L1T=10· 2 K; L1c=1O-3 mmol L- 1).
3. additionally for the calculations of reaction kinetics:
• if temperature and concentration changes do not exceed the thresholds L1 T
and L1C explained above, the concentration threshold L1c of the equilibrium
calculation is also applied to the change in mineral content at this node
when deciding which concentrations need to be calculated again for this
time step;
• If temperature and concentration changes do not exceed the thresholds L1T
and L1c explained above, and if there was no mineral left at this node after
the previous time step, concentrations are not calculated again at this
node.
2.3 Numerical Techniques
2.3.1 Finite Difference Method
2-0/3-0 Data
System of Inversion of
Linear coefficient
partial Equations matrix
differential
equation
update of
coefficients
Solution for
each time step
Fig. 2.3. Solving differential equations using the Finite Difference method
Numerical models based on the Finite Difference (FD) method calculate values
for the prognostic quantities at discrete points in space (nodes). SHEMAT is based
on the block centered FD scheme, where a rectangular domain is divided into rec-
tangular blocks surrounding each node. Nodes are identified by their grid indices
i, j, k and are separated by grid lines (Zheng and Bennett 2002). Constant material
properties are specified for each block. All kinds of flow (fluid, heat, mass) are
calculated across the interfaces separating the blocks (staggered grid approach) .
The governing equations are solved at the grid's discrete nodal points by ap-
proximating differentials in the prognostic partial differential equations by finite
differences. The result of this discretization is a system of linear, finite difference
equations which is solved numerically (Fig. 2.3).
Two different types of simulation are possible: horizontal and vertical cross
sections (2-D) and volumetric blocks (3-D) assembled from vertical cross sections
or horizontal layers. The FD method is suited both for flow and transport calcula-
tions. The application of the FD method to these kind of problems is described in
general by Kinzelbach (1991) and Zheng and Bennett (2002). The following sec-
tions describe the discretization schemes and equation solvers implemented in
SHEMAT.
2.3.2 Flow Discretization
Eq. 2.10 is written for a control volume i of the dimensions ~~i' ~Si' ~\jJi and a
time interval Lit. Assigning a /\ to ("old") quantities evaluated after the previous
time step, Eq. 2.10 for the "new" values, h, is transformed to the fully implicit dif-
ference equation:
Replacing the differentials in Eq. 2.33 by finite differences yields:
-W'+~(h-h)=
I1t
'-v-'
_1
11 10 .
':>1
[[~(h'
L\x I-h)l-[~(h-h_l)ll
...........
I1x 1+
...........
1
R E~ + c~ _
+fr[~
Sj
-h)l-[~Ft./;
(hj+l
Bll/;
(h-h j- 1 )11
J + J _
(2.34)
+_1 [[
l1\j1k
~~ 1 -h)+(~) 1
.....,.....
GlllJlk +
(hk+1
U lllJlk +
1 [[ K z
__
l1\j1k e 1(h-hk_l)-(~)
AlllJlk _
v lllJlk _
],
where the abbreviations hij,k=h and h i+1=h i+1,j,k are used (and accordingly in j and
k), and ( ... )± indicates that the expression is calculated at the block boundary. Re-
arranging Eq. 2.34 according to the indices ofh yields:
-R h-{V - V + W'} = A h k- 1 +B h j_1 +C h i - 1

(2.35)
with D = -{A+ B+C+E+F +G}. (2.36)

The 2-D Cartesian FD scheme can be adapted to cylindrical (r,z)-coordinates
by modifying some of the coefficients since the transformation of the flow equa-
tion in cylindrical coordinates to the fully implicit difference equation is quite
similar to the Cartesian equation. After expanding Eq. 2.11, the equation in cylin-
drical (r,z)-coordinates differs from Eq. 2.10 only by the additional term
.!K 8h (2.37)
r r Or .
It is computed for the center of each cell (i, j, k) as the mean of the derivatives ofh
with respect to r at the left and right cell boundary:
(2.38)
Here, rj denotes the horizontal distance between the center of cell (i" k) and the z-
axis of the cylindrical (r,z)-coordinate system. Therefore, the Cartesian FD
scheme (Eq. 2.34) differs from the 2-D cylindrically symmetric one only by addi-
tional terms in the expressions for coefficients Dx,z, Ex,,, and Cx,z of the potential h
with respect to the indices i, i+ 1, and i-I, respectively. This yields new the coeffi-
cients Dr,,, Er,,, and Cr,z of the potential h with respect to the indices i, i+ 1, and i-I:
(2.39)
The differencing scheme in Eq. 2.38 cannot be applied for boundary cells which
require a special treatment. At the inner boundary (i=l), Eq. 2.38 can only be ap-
plied in positive radial direction:
(2.40)
where &j = rj+! - rj is the distance between the centers of two adjacent blocks.
The outer boundary (i=IO) is treated in a similar way:
(2.41 )
Applying these approximations (Eqs. 2.40 and 2.41) to cells on the boundary
yields additional terms in the coefficients Cr,,, Dr,,, and Er,,, which are similar to
those in Eq. 2.39.
Finally, the source term W' in Eq. 2.35 needs to be modified. In Cartesian co-
ordinates, the source term W was normalized by the volumes of the individual
cells. In the cylindrical coordinate system, the source term is normalized accord-
ingly by the volume of a cylindrical armulus:
22 Ji:im Bartels, Michael KUhn, and Christoph Clauser
3-D Cartesian
v
W, = A,1'k n [(f; +i ~f;)' -( '; +3"';-1 )'1 (2.42)
(x, y, z)-coordinate system 2- 0 cylindrical (r, z)-coordinate system
2.3.3 Discretization Schemes for Transport of Heat and Dissolved

Species
Eq. 2.17 for heat transport and Eq. 2.22 for species transport can be approximated
by finite difference equations in different ways. For both equations, SHEMAT of-
fers three different schemes which are presented and discussed in the following
section. The structure of the heat and species transport equations is identical,
where thermal conductivity divided by the product of density and specific heat ca-
pacity is the thermal diffusivity (i.e. diffusion coefficient).
Upwind Differencing Scheme
For advection dominated transport problems SHEMAT offers an upwind differ-

encing scheme, where the new value of concentration or temperature in a block is
calculated from the value in the upstream block and in the block itself. Thus, it is
independent of downstream values.
Calculating the mass or heat balance of the advective contribution (v x c) or
(v x T) across the block interfaces requires values of concentration or temperature
at the block interfaces. Straightforward upwind differencing then yields, e.g. for
flow from node i to i+ 1:
if v> 0
(2.43)
if v<0
The disadvantage of this scheme is that it comes with a comparatively large nu-
merical dispersion. On the other hand, this guarantees unconditional numerical
stability also in those cases where physical diffusion and hydrodynamic dispersion
are small and other schemes tend to oscillate.
lI'in Flux Blending Scheme
The Il'in scheme (Il'in 1969) belongs to the flux blending schemes, and combines
the pure upwind and the central differencing schemes (a=O.5 in Eq. 2.43). In the
Il'in scheme, the value of a depends on the local ratio of advection and diffusion
or dispersion expressed by the grid Peelet number Pe (Clauser and Kiesner 1987).
It is second-order accurate in space and unconditionally stable.
Eq. 2.17 is written for a control volume (i, j, k) of the dimensions ~~i' ~t;;j, ~\jIk
and a time interval ~t. Assigning a 1\ to ("old") quantities evaluated after the pre-
vious time step, Eq. 2.l7 is transformed to the fully implicit difference equation.
The left-hand side ofEq. 2.l7 then reads:
6.1J1 k 6.z k _ 1 z
fv )+ (1_ +l}r -Dr
_I {~+(Pf Cf2 v (I+u-l}r _+_1 {~+(Pf C
z )-
2 k I 6.1J1 k 6.z k
z
Uz k+1 '
A G
with
where
~Xn {Pr Cr Vx r (2.46)
2A~
for n=i, j, k.
Mean values for the thermal conductivity and volumetric thermal capacity of
adjacent blocks are calculated from the harmonic mean:
and A+ = 2An An+1 . (2.47)

n ~'
An +/\'n+1
{Pr cr v r {Pr cr)n {Pr cr)n_1 v-

2 {Pr cf )n + {Pf cr )n-I
and (2.48)
{Pr Cr )n {Pf cr )n+! v+
{Pr cr )n + {Pr Cr )n+1 .
The right-hand side ofEq. 2.17 reads
(T-T)( ~PfCf+(~~~)Pm cm )-H. (2.49)

R
The Il'in scheme introduces less numerical dispersion into the solution than the
pure upwind scheme. An additional advantage is that it adapts automatically to the
local strength and direction of the flow. It requires, however, more computation
time than the pure upwind scheme.
The 2-D vertical differential equation for heat transport in cylindrical (r, z)-
coordinates can be written as:
(2.50)
The 2-D vertical heat transport equation in cylindrical (r, z)-coordinates is

available only in combination with the Il'in scheme. The first and the second term
on the left-hand side of Eq. 2.50 have to be transformed to a finite difference
scheme in cylindrical symmetry, while the last one can be treated in Eq. 2.45 in
order to compute its contribution to the coefficients A-G, i.e. like the equation in
Cartesian coordinates,.
The first (conduction) term is transformed like the corresponding term in the
flow equation, Eq. 2.38:
~Ar or = (Arif (Ti -Ti-I)+(Arif (Ti+I-Td. (2.51 )

ri iJri 2 ri
The second (advection) term needs to be transformed into a modified difference

scheme, because the Darcy velocity v is defined at the block boundaries only,
while temperature Ti and distance ri are defined for the centers of each cell. There-
fore, the Darcy-velocity Vi at the center of a cell i is defined as the mean of the ve-
locities across the corresponding boundaries:
(2.52)
Again, the outer and inner boundaries of the model space are treated separately.
Both are no-flow boundaries by default, Thus, with Eq. 2.52, the advective term at
the inner boundary (i= 1) can be written as:
-- I
1 (Pf cdi v ri Ti = -1 -(Pf
1 cdl VI TI , (2.53)
ri i=1 rl 2
where (Pf Cf)1 is the harmonic mean of the volumetric thermal capacity at the
outer boundary of the innermost cell (i= 1).
Similarly, the advection term at the outer boundary (i=IO) becomes:
I (Pf cf)i v rj Ti I
-- = -1 -1 (Pf Cf )10-1 VIO-l TIO · (2.54)
ri i=1O rIO 2
With these results, the modified coefficients Cr,,, Er,,, and Dr,,, can be calculated
like the corresponding coefficients of the flow equation (see Eq. 2.39):
(2.55)
where (lc rt is defined like (Kr t in Eq. 2.38 and (Pf Cf t is defined like the
harmonic mean A~ in Eq. 2.47.
Smolarkiewicz Advection Scheme

The Smolarkiewicz advection scheme (Smolarkiewicz 1983) overcomes the prob-
lem of negative values for positive definite scalars (concentration, temperature) in
solving the advection equation while offering the advantages of small numerical
dispersion and low computational costs compared to flux-corrected transport
(FTC) methods (Smolarkiewicz 1983 and references therein) which are otherwise
comparably attractive.
It is a two-step method: The first step consists of a simple upwind advection
scheme such as the one described above. The second step corrects the error intro-
duced by the strong numerical dispersion of the first step. The amount of numeri-
cal dispersion is estimated for the case of uniform flow by a "numerical" diffusion
coefficient Knum:
Knum = 0.5 (ivi ':\x -':\t v

2 ). (2.56)
A diffusion velocity vdiffis derived from
K 8c
-~-' c>o
v diff == { c ax ' . (2.57)
o ; c=o
In the second step the velocity (-v diff ) is then used in an ordinary upwind
scheme as an "anti-diffusion", up-gradient velocity to compensate for this numeri-
26 10m Bartels, Michael KUhn, and Christoph Clauser
cal dispersion. The procedure can be repeated again to correct for the numerical
diffusion introduced by the second (correction) upwind step. In SHEMAT, how-
ever, only one correction step is carried out in order to save computation time.
2.3.4 Equation Solver
Explicit-Implicit time step weighting
The spatial finite difference terms can be evaluated explicitly, based on the known
values of the prognostic quantity after the previous time step, or implicitly, based
on the still unknown values after the following time step, or with a combination of
both. For instance, Eq. 2.35 for the hydraulic head is written in the most general
form, allowing both for implicit and explicit contributions:
-(1-0)) {Ah k_1 +Bh j_1 +Ch i_1 +Dh+Ehi+1 +Fh j+1 +Ghk+d
-Rh-{U-V+W'} (2.58)
=O){Ah k_1 +Bh j_1 +Ch i_1 +Dh+Ehi+1 +Fhj+1 +Ghk+d- Rh .
The corresponding form for Eqs. 2.44, 2.45 and 2.49 for temperature (or, in
analogy, for concentration) is:
-(1-0)) {A Tk _ 1 +B Tj_1 +C Ti_1 +D T +E Ti+1 +F Tj+1 +G Tk +l }
-R T-H (2.59)
= 0) {A Tk_1 + B Tj_1 + C Ti_1+ D T + E Ti+1 + F Tj+1 + G Tk+d - R T .
The choice of the time weighting parameterO) (0 ::; 0) ::; 1) determines to what
extend the heat transport equation is treated as explicit or implicit: Fully explicit
corresponds to 0) = 0, fully implicit to 0) = 1.
The explicit solution is faster and prone to less numerical dispersion, while an
implicit solution involves a matrix inversion which generally requires more com-
putation time and storage. It is, however, unconditionally stable, in contrast to an
explicit solution. The most popular combination of both is the Crank-Nicolson-
scheme (0)=0.5) which is unconditionally stable like all methods with 0) ~ 0.5 but
has less numerical dispersion than the fully implicit solution.
Explicit Solution
The explicit solution of Eqs. 2.57 or 2.58 with the Euler scheme for 0)=0 consists
of simply calculating new values of h(t+At), T(t+At), or c(t+At) from the values at
the previous time step 11, T , and c for each nodal grid point.
Strongly Implicit Procedure (SIP)

Solving the differential equations for flow, and transport (Eqs. 2.57-2.58) in an
implicit fashion (co ;::: 0.5), requires the solution oflarge systems oflinear algebraic
equations. The strongly implicit procedure (SIP; Weinstein et al 1996, Fletcher
1991) performs this in an iterative manner which is particularly efficient for
sparse matrices, such as the ones corresponding to Eqs. 2.57-2.58.
The SIP was developed to solve linear and non-linear elliptical differential
equations. Because the implicit or semi-implicit time integration applied to the
transport equations in SHEMA T yields an elliptical equation for each single time
step, the SIP can be applied to solve the time dependent parabolic differential
equations for heat and species advection and diffusion
An initial matrix of field values (H, T or c) is altered at every iteration step in
such a way that convergence is achieved for a new matrix of field values for the
new time t+.-1t. Iteration terminates when the changes between two iteration steps
is less than a specified convergence limit at all nodes.
Convergence of SIP can be controlled by the user via the setting of the conver-
gence limit (ERRx), a factor controlling relaxation speed (APARx) and a maxi-
mum number of iterations, where "x" stands for F, T or S denoting flow, heat
transfer and species transport.
A value of 1.0 for APARx is adequate for the most problems as an initial value.
It should be reduced if convergence is slow, typically to 0.1. However, it must be
greater than 0. In case of divergence, the value should be increased, typically to
2.0,5.0, or 10.0. The value must not exceed {(IO-l)2+(JO-l)2+(KO-I)2}/ 3.0, where
IO, JO, and KO are the maximum Problem dimensions
SIP shows a comparatively rapid decrease of convergence speed or even diver-
gence when problems become very large. Also, problems may occur if heat or
species transport is strongly advection dominated, such as in the propagation of
sharp fronts, when the parabolic character of the partial differential equation de-
creases or even vanishes, and the equation becomes hyperbolic.
2.3.5 Time Step Control
Time step control is available on an informational or an automatic level where the

time step size is adjusted according to the limits set by various critical numbers.
Automatic time step control for a certain sub-period is activated by specifying a
negative time step size for this period in the input file. In this case, time step size is
adjusted according to the following numerical stability criteria:
Courant Criterion
The Courant criterion guarantees that the numerical scheme applied to the advec-
tion term remains positively definite. This means that during each time step no
more heat or matter is lost at each node than was available at the beginning of this
time step. For a I-D problem in x-direction, this implies for the Courant number in
x-direction, Cox:
(2.60)
Corresponding expressions result for flow in y- and z- direction. These criteria are
satisfied by limiting the maximum time step size to:
0.9 L1t o1d
(2.61 )
where the use of 0.9 instead of 1.0 and the sum of the maximum Courant numbers
for the three coordinate directions invokes a safety offset from the critical value.
Neumann Criterion
The Neumann criterion guarantees that the numerical procedure does not invert
the temperature or concentration gradient by heat conduction alone, or by disper-
sion and diffusion alone, respectively.
For I-D heat transport in x-direction, this implies for the Neumann number in
x-direction, Ne x :
A L1t
Ne x heat = 2 ::s; 0.5
(2.62)
, P c (L1x)
Analogous expressions result for transport in y- and z- direction. These criteria are
0.45 L1t o1d
L1tNe , heat ="
L. max Ned(L1told)
( ). (2.63)
d=x,y,z Ifi,j,k
For I-D transport of dissolved species in x-direction, the corresponding Neu-

mann number is:
(D dispersion + Ddiffusion) L1t
Ne x species = 2 : : S ; 0.5 (2.64)
, ~(L1x)
Analogous expressions result for transport in y- and z- direction. These criteria are
0.45 L1t o1d
L1tN
e,speCles L
. = ---==-----,----...::.=---
max (Ned (L1t o1d )) . (2.65)
d=x,y,z If i,j,k
As for the Courant number, the use of 0.45 instead of 0.5 and the sum of the
maximum Neumann numbers for the three coordinate directions invokes a safety
offset from the critical value.
For explicit time integration, the implemented automatic time step control
should ensure stability. However, the solution may still show oscillations.
For implicit time integration, which by itself is unconditionally stable for all
time step sizes, limiting the time step size according to the Courant criteria is rec-
ommended all the same in order to avoid oscillations (see also the discussion of
the Pec1et number criterion in the section Run-Time Information).
If automatic time step control is used, time steps may not become smaller than
1 second. As a safety precaution, a simulation is automatically terminated after
100 time steps smaller than 10-6 times the total simulation period.
If time steps are prescribed by a positive value in the input file, and if
LINFO=l is set ("full runtime information" in the PS menu), some information is
displayed on the DOS-screen during run-time:
• current time step;
• the percentage of simulation time used up;
• the values of the Courant-, Pec1et- and Neumann numbers during this time
step for each coordinate direction.
This allows the user to terminate a simulation manually, adjust the time step size,
and restart from the beginning.
2.3.6 Process Coupling
In SHEMAT, the different flow, transport, and reaction processes can be coupled
in different ways. Table 2.5 lists the coupling mechanisms available between the
various process and the affected properties. All kinds of coupling listed in Table
2.5 may be switched on and off individually. Details are given below and in sec-
tions 4.1 and 4.2.
Table 2.5. Mechanisms of process coupling available in SHEMAT and affected properties
on:
flow heat species chemical
DEPENDENCE transport (T) transport (Cj) reactions (dc/dt)
(p, VDarcy)
of:
f(p): f(T): f(Ci): f(dc/dt):

flow
~r, Ill, Pr ~f' Ilr, Pf Pf ~~,~k
heat advection of heat: f(T):

transport (PfCt)V VT Ar, Af, Pf, Cf
species
advection of spe- sources/sinks of
transport
cies: (v/~)Vc reactive species
chemical f(T): f(CLi): Coupled

reactions dc/dt dc/dt reactions
30 lorn Bartels, Michael KUhn, and Christoph Clauser
Non-linear Flow and Heat Transport
Flow is non-linear because of the pressure dependence of the fluid properties den-
sity, viscosity and compressibility (see section 2.2.4). In this way, fluid flow is
also coupled back to itself.
Heat transport is non-linear because of the temperature dependence of the prop-
erties rock and fluid thermal conductivity and fluid volumetric thermal capacity
(see section 2.2.4). In this way, heat transport is coupled back to itself.
Coupling of Flow and Heat Transport
Flow depends on heat transport via the temperature dependence of the fluid prop-
erties density, viscosity and compressibility (see section 2.2.4).
Heat transport depends on flow in case of advective heat transfer and by virtue
of the pressure dependence of fluid thermal conductivity and fluid volumetric
thermal capacity.
In the case of steady-state simulations the temperature field is calculated from
its initial values and the previously calculated flow field. These new temperatures
are used for an update of the temperature dependent flow parameters before a new
flow field is calculated again. This kind of "outer iteration" is repeated until the
absolute temperature change at each node falls below a convergence limit. The
value of this limit is (500.*ERRT), where ERRT is the convergence criterion for
the "inner iterations" in the solution of the heat transport equation which can be
set by the modeler.
In the case of transient simulations fluid parameters are updated in the follow-
ing time step. Therefore the strength of coupling depends, in principle, on the time
step size. It converges, however, with decreasing time step size. As a conse-
quence, sufficiently small time steps are required to avoid this dependence on time
step size.
Coupling of Flow and Salt Transport
Fluid density depends on the concentration of dissolved salt, and this may induce
buoyancy driven free convection. This type of coupling is implemented via the
linear approximation
p = peT, P, ci,o =0) + L~c,i ci ' (2.66)

i
where ~c,i [g L,l mrnor l ] is the linear influence factor on the fluid density asso-
ciated with the different available inert salts (tracers). Typical density influence
factors [kg mor l ] for different salts are:
~(NaCl, 0-5000 mmol L,l, 20°C) = 0.043
~(KCl, 0-4000 mrnol L,l, 20°C) = 0.040
p(CaCh, 0-2500 mrnol L,l, 20°C) = 0.080
~(MgCh, 0-4000 mmol L,l, 20°C) = 0.070
The same iteration procedure as for the coupling of flow and heat transport is
applied to the coupling of steady-state, isothermal flow and salt transport. The
convergence limit of the outer iteration is (50. x ERRS), where ERRS is the con-
vergence criterion for the "inner iterations" in the solution of the heat transport
equation which can be set by the modeler.
Coupling Between Changes in Porosity and Permeability

The new relationship between permeability and porosity changes implemented in
SHEMAT is based on the assumption that the shape of the internal rock surface
follows a self-similar rule. Thus the theory of fractals can be applied. The fractal
relationship between permeability k and porosity ~ based on the Kozeny-Carman
equation was expressed by Pape et al. (1999) as a general three-term power series
in porosity where the exponents Df,i (i=l, 2, 3) depend on the fractal dimension of
the internal surface of the pore space:
k = A ~Df,1 +B~Df'2 +C~Df,3. (2.67)
The coefficients A, B, and C need to be calibrated for each type of sedimentary

basin or pore space modification, i.e. porosity change due to chemical reactions.
Eq. 2.67 reflects the fact that in different intervals of porosity different processes
dominate the changes in porosity and permeability. In SHEMAT this is approxi-
mated by Eq. 2.68 and the option available to the modeler to define different ex-
ponents for three different porosity intervals. In Eq. 2.68, ko and ~o denote the ini-
tial values which represent the same information as the coefficients in Eq. 2.67:
(2.68)
Further, a number of well established k-~-relations from the literature are

implemented and can be selected as an alternative to the fractal relation (Eq. 2.67).
They are summarized in Zarrouk and O'Sullivan (2001):
1. An equation of Weir and White (1996), for the deposition of spheres on a sur-
face in dense, rhombohedral packing; ~c is a critical porosity, below which the
permeability vanishes: '
(2.69)
2. The Blake-Kozeny equation (McCume et al. 1979) for flow in packed columns
and applied permeability changes due to matrix acidizing in hydrocarbon wells:
32 Jom Bartels, Michael KUhn, and Christoph Clauser
(2.70)
3. The Blake-Kozeny equation modified by Lichtner (1996) for the dependence of

permeability on porosity in a mixture of potassium-feldspar, gibbsite, kaolinite
and muscovite:
k =k (~/~ )3 [1.001-~021. (2.71)

o 0 1.001-~2
4. The Kozeny-Stein equation for the precipitation of silica in the vicinity of in-
jection wells (Itoi et al. 1987):
k=k 3 1-'"'1'_0
__ '"
'1'0 -'"'I' + _I + '1'0
'" -'" 1}
'I' +_
o(~/~o) (
l-~ )2{
3(1-~0) 4 3(1-~0) 2 .
(2.72)
5. The equation of Schechter and Gidley (1969) for permeability changes due to
matrix acidizing in hydrocarbon wells in limestone:
(2.73)
Non-linear Chemical Reactions
The chemical reaction model implemented in SHEMAT calculates the equilib-

rium concentration of each dissolved species and the amount of precipitation and
dissolution depending on the current concentration of each component. It is a
modification of the geochemical simulation code, PHRQPITZ (Plummer et al.
1988) and is described in detail in Chapter 4.1. It calculates geochemical reactions
in brines and other highly concentrated electrolyte solutions using the Pitzer virial
coefficient approach for the correction of activity coefficients. The Pitzer coeffi-
cients depend, in tum, again on the concentrations of the components. The original
PHRQPITZ code was extended to calculate temperature dependent Pitzer coeffi-
cients. The Newton-Raphson approach is used to solve a coupled set of algebraic
equations by generating successively improved estimates for the concentrations of
the involved species. For a number of minerals, reaction kinetics can be taken into
account if dissolution or precipitation of the minerals occurs too slowly and there-
fore chemical equilibrium is not established instantaneously. The kinetic reaction
rate depends linearly on the concentrations of the reacting ions and on the concen-
tration dependent supersaturation.
2.4 Input I Output
2.4.1 General Overview
SHEMAT execution is governed by a control file. Input data are entered via an
ASCII input file, and results are stored in an output file. Specific plot files can be
generated for certain kinds of post-processing software (Fig. 2.4). Generally, file
name length is limited to 36 characters.
mineral reaction data files(.dat)
t
control file (.ct!) :1 output file (.nlo)
: monitoring files(.001 ,... )
__ ~ SHEMAT 1------1~
input file(.nml) _:
1----+ plot files(.txt, .plt)
Fig. 2.4. Input files required and output files generated by SHEMAT
2.4.2 Control File
A control file (shemat. ctl) provides the name and type of the file with the de-
fault parameters, and a list of input files to be read. The control file lists the file
name of the file containing the default parameters, the name of the project and the
number identifying the type of the input file (Table 2.6). Comment lines start with
a hash mark (#) in the first column.
Table 2.6. Types of Input Files
File type File name suffix Comment

1 .dat old type of input file (up to SHEMAT version 4.0)
3 .nml new type of input file
This is an example of a control file:

# SHEMAT Control File
# Version 5.0 of FEB 1997
default.nml
# Insert name of default file here (of type 2):
default.nml
# Project:
# Input to aqua1 and aqua2 are independent runs.
# Insert name of project and type here:
aqua1 3
aqua2 3
# (The correct suffix will be added.)
34 Jorn Bartels, Michael KUhn, and Christoph Clauser
2.4.3 Input File
The graphical user interface Processing SHEMAT generates only new type (3) in-
put files. The old file type (1) is supported to maintain access to older models
which may be translated by SHEMAT into the new format. Therefore, only the
new format is documented here. The model expects all input in SI units.
Note that some parameters and quantities in the input file are not used in the
calculations of this current version of SHEMAT. They either belong to previous
versions and are no longer in use, or they are associated with future versions and
program features not yet implemented. For compatibility reasons, however, they
do appear in the fixed input file format. They are marked as "inactive" in the ex-
ample given below. An input file comprises the following sections:
1. Scalar parameters:
(a) model (name, dimension, type of simulation, etc.)
(b) groundwater flow
(c) heat transport
(d) species transport
(e) chemical reactions
2. time- and period-dependent parameters
3. arrays associated with flow and heat transport
4. arrays associated with concentrations and internal surface
Every single scalar and array is preceded by a line usually listing the internal
SHEMAT name after a hash mark (#) in the first column, followed by a line con-
taining the values themselves.
Scalar Parameters - Overview
Table 2.7 - Table 2. 11 summarize the scalar model parameters.
Table 2.7. Scalar model parameters
Name Unit Value

TITLE - Character vector for title and information
IPUTDI - Code for selection of plot files
LINFO - Information level
10 - Number of nodes in x-direction
JO - Number of nodes in y-direction
KO - Number of nodes in z-direction
IDIM - Size of array in x-direction
JDIM - Size of array in y-direction
KDIM - Size of array in z-direction
KEY - Key for selecting the type of problem to be solved
STAT - "STAT" steady state simulation else: transient simulation
KOPLNG - four-character string with coupling selector keyword
WARNG - Print P-T warnings from subroutine WATER
MXIT - Maximum number of time steps and solver iterations per time step
NPER - Number of simulation periods
Table 2.8. Scalar groundwater flow parameters
Name Unit Value

RHOF Fluid reference density taken at TREF
TREF Reference temperature
CREF Reference salinity for parameter updates
TOPF Top hydraulic boundary condition
BASEF Bottom hydraulic boundary condition
SEITEF Vector for lateral hydraulic boundary conditions
NFREE Total number of unconfined layers
KFREE Layer numbers of unconfined layers
IFLO "MASS" compute/print global & nodal mass balance; Inactive!
IQRE "RECH" constant recharge across upper boundary
GRAV m S'2 Gravitational acceleration
COMPF Pa' i Fluid compressibility at TREF
COM PM Pa' i Rock compressibility at TREF
VBASAL kg m'2 S' I Constant mass flow density across bottom into model
ERRF m convergence criterion for inner hydraulic iterations
OMF Time weighting in equation solution
APARF Relaxation factor in equation solution
Table 2.9, Scalar heat transport parameters
Name Unit Value

TOPT Top thermal boundary condition; Inacfil 'e,'
BASET Bottom thermal boundary condition
SEITET Vector for lateral thermal boundary conditions
CMAI J kg' l K'I ISl coefficient of rock speci fic heat capacity
CMA2 2nd coefficient of rock specific heat capacity
CMA3 3rd coefficient orrock specific heat capacity
HPF Wm') Fluid heat production rate
QBASAL Wm'2 Constant heat flow across bottom into the model
ERRT K convergence criterion for inner thermal iterations
OMT Time weighting in equation solution
APART Relaxation factor in equation solution
Table 2.10. Scalar species transport parameters
Name Unit Value

TOP Top concentration boundary condition; Inacfil'e'
BA ES Bottom conccntration boundary condition; InacfiJ'e"
EITES Lateral concentration boundary conditions; Inacfil'e!
RHO Reference density; Inactive!
MDIFS I Molecular di ffusion coefficient
MDIFDI Inacfil'e'
36 Jom Bartels, Michael Kiihn, and Christoph Clauser
MDIFD2 InaClive'
MDIFD3 Inaclive'
DIFTSI In Transverse dispersion length; Inaclive!
DIFLSI In Longitudinal dispersion length
ERRS Convergence criterion for inner transport iterations
OMS Time weighting in equation solution
APARS Relaxation factor in equation solution
Table 2. 11. Scalar chemical reaction parameters
Name Unit Value

ANZSUBS Number of substances (chemicals and tracers)
BET AC g L-' mmor' Influence factor of the different tracers on the fluid density
ANZCHEM Number of substances participating in chemical reactions
ANZMINS Number of minerals
FRACEXP Fractal exponents
IZV Parameters for REACTION module
SIEQ log (IAPlKeq) Saturation index
VMOL m3 mor' Molar volume
AD Fraction of internal surface covered by mineral
EACT J Activation energy
RATE mol s-' m-2 Reaction rate of minerals
Scalar Model Parameters
TITLE
Character string vector with title of simulation (dimension: 2)
IPUTDI
Character variable for selecting the kind of plot file used; sev-
eral types can be used at the same time (selection by an "X" at
appropriate position in the IPUTDI (Table 2.12).
Table 2.12. Code for plot files: IPUTDI
Program File name suffIX IPUTDI =

TecPlot® <name>.plt'- - - - - - X - - - - -'
TecPlot®-thermal quantities <name>.thm '- - - - - - - - X - - - '
Surfer® <name>.txt' - - - - - - - X - - - - '
LINFO
Selector for information level (Table 2.13)
Table 2.13. Information Level LINFO
Level Comment
1 full run-time debugging information
D limited run-time information
2 minimum run-time information
3 no run-time information
5 graphical on-screen run-time information (PC only)
KEY
Problem and numerical procedure selector keyword
(10 character word, presently 5 characters used); possible values
for characters 1-5:
Position: 1 2 345
F U U P C
- I I - K
S S
1. solve flow: 'F'

else no calculation
2. solve heat transport: 'U' upwind scheme
'I' 11' in scheme
's' Smolarkiewicz scheme
else no calculation
3. solve species transport: 'U' upwind scheme
'I' II'in scheme
's' Smolarkiewicz scheme
else no calculation
4. prescribed flow: 'P' prescribed flow (read from input)
else no calculation
5. solve chemical reactions: 'C' equilibrium reactions
'K' reaction kinetics
else no calculation
STAT
INST: transient simulation
else: steady-state
KOPLNG
Coupling selector keyword (4 character word):
'C---' flow and heat
'-0--' density = function of concentration
flow and chemical reaction, k =f(4)):
'--U-' - Kozeny-Carman-Pape
'--W-' - Weir and White
'--B-' - Blake-Kozeny
'--L-' - Blake-Kozeny, Lichtner's modification
'--V-' - Kozeny-Stein
'--S-' - Schechter and Gidley
'---P' rock thermal conductivity = f(T)
WARNG
38 Jom Bartels, Michael Kuhn, and Christoph Clauser
W ARNG: Prints warnings from subroutine WATER to the

screen if P-T conditions are in the critical, overcritical, or steam
region
Scalar Groundwater Flow Parameters

TOPF
Boundary condition for top of the model (4-character word):
'FREE' unconfined top aquifer, free groundwater table
'RECH' constant recharge rate in the top layer can be specified
else: no flow, except for constant head nodes, sources and
sinks
BASEF
Boundary condition for bottom of the model (4-character word):
'FLO_' constant vertical mass flow into the lowest layer
else no flow, except for constant head nodes, sources and
sinks
OMF
Time weighting in equation solution:
0< amf < I (e.g. 0.0 explicit; 0.5 Crank-Nicolson; 1.0 implicit)
APARF
Relaxation in equation solution:
1.0: no over/under-relaxation
0.0 < aparf <1.0: over-relaxation (i.e. faster conver-
gence)
1.0 < aparf < {(IO-l)2+(J0-l)2+(KO-l)2}/3: under-
relaxation (i.e. slower convergence)
ERRF
Convergence criterion of the iterative equation solver for inner
hydraulic iterations
Scalar Heat Transport Parameters
BASET
Boundary condition for bottom of the model (4-character word):
'WSD _' constant vertical heat flow into the lowest layer
OMT
See OMF
APART
See APARF
ERRT

heat transport iterations.
For non-isothermal flow models: A maximum temperature
change of (500. x ERRT) is the convergence criterion for the
outer iterations of flow and temperature field.
Scalar Species Transport Parameters
OMS
See OMF
APARS
See APARF
ERRS
transport iterations.
For isothermal steady-state flow and transport models: A maxi-
mum concentration change of (50. x ERRS) is the convergence
criterion for the outer iterations of flow and concentration field.
BETAC
~c [kg mor l ] is the linear factor describing the dependence of
fluid density on the concentrations in mmol L· l of the different
tracers/salts.
Scalar Chemical Reaction Parameters
FRACEXP
Three different fractal coefficients need to be specified. The first
coefficient accounts for the coupling of porosity and permeabil-
ity in the porosity range 0 - 1 %, the second in the porosity
range 1 - 10 % and the third in the porosity range 10 - 100 %.
The fractal coefficient for the 0 - 1 % porosity range is com-
monly equal to 1.
IZV
one-dimensional integer vector containing all information re-
quired for the call of the chemical reaction subroutine
CHEMEQ:
IZV(1): number of dissolved chemical species (includ-
ing pH)
IZV(2): number of minerals in reaction
IZV(3): charge balancing, O=imbalance, 1=via pH,
2=via ionic elements
40 J6m Bartels, Michael KUhn, and Christoph Clauser
IZV(4): reaction modeling, O=no reaction, 5=mineral

equilibria
IZV(5): not active
IZV(6): number of cation for charge balancing (if
IZV(3)=2)
IZV(7): number of anion for charge balancing (if
IZV(3)=2)
IZV(8 to 7+ANZCHEM): ion numbers from PITZER.DAT
IZV(8+ANZCHEM to 8+ANZCHEM+ANZMIN): mineral
numbers from data set PHRQPITZ.DAT
IZV(96-97): temperature threshold in % with
IZV(96)x 10-IZV(97)
IZV(98-99): concentration threshold III % with
IZV(98)x 10-IZV(99)
IZV(100): frequency of chemical reaction modeling
(1: always, 2: every 2nd time step, 3: ..... )
AO
Dimensionless scalar vector (dimension: 20) containing the frac-
tion ofintemal reactive surface occupied by each mineral (to be
multiplied with the total measured surface at each node,
AREAKT)
EACT
Activation energy (dimension: 20) for the thermally activated
molecular reaction at the pore surface where the dissolved mole-
cule is incorporated into the crystal structure (i.e. surface diffu-
sion)
RATE
Kinetic reaction rate factor (measured or estimated, dimension:
20), containing all unknown influences on the reaction rate (ex-
cept the proportion of the reactive surface, the thermal activation
and distance from equilibrium state which are all accounted for
in the kinetic equation used here)
Time and Simulation Period Parameters - Overview
Table 2.14 lists the time and simulation period parameters used by SHEMAT.
Table 2.14. Scalar Time and Simulation Period Parameters
Name Unit Value

NWELAR Number of wells of each simulation period
DELTATMP K Temperature shi ft at the upper boundary shift for each period
TMAXAR s Total simulation time at the end of each simulation period
DELTAR s Time steps for simulation periods
NUMTAR Maximum number of time steps for this simulation
TCON °C Constant injection temperature for recharge
SCON mmol L' I Constant injection salinity for recharge
IWL Number of wells in array
WELLAR m3 S'I Injection rate of the wells in the different periods
PUMPAR m Prescribed drawdown in well ; Inactil'e!
PMON IX Column number of monitoring point
PMON IY Row number of monitoring point
PMON IZ Layer number of monitoring point
PMO IFR Monitoring output frequency
Arrays - Overview
Table 2-15 lists the arrays used by SHEMAT.
Table 2.15. List of Arrays
Name Unit Value

DELX m Grid increments in x-i direction
DELY m Grid increments in y-j direction
DELZ m Grid increments in z-k direction
PRES MPa Pressure (for diagnostic output; PRES < 0: constant
concentration node!)
POR Porosity (POR < 0: constant temperature node!)
DICHTE kg m_ 3 Density of fluid (for diagnostic output only)
PERM m2 Permeability (PERM < 0: constant head node)
ROIICF J kg'l K' I Volumetric thermal capacity; Output OI7~) '
PHI m Head
VX ms'l Specified Darcy velocity in x-direction
VY ms'! in y-direction
Name Unit Value
VZ ms'! in z-direction
QRE ms'! Constant recharge rate at top and bottom boundary;
dimension (IMAX,JMAX,2)
QRELR Constant recharge rate at left and right boundary; di-
mension (2,JMAX,KMAX)
QREVH Constant recharge rate through front and back bound-
ary; dimension (IMAX,2,KMAX)
ANISOI Factor ofx-anisotropy of permeability
ANISOJ Factor ofy-anisotropy of permeability
TEMP °C Temperature
RHOCM Jkg'! K'! Volumetric thermal capacity
WLFMO Wm'!K'! Thermal conductivity in z-direction at 20 °C
42 J6rn Bartels, Michael KUhn, and Christoph Clauser
WLXANI Factor of x-anisotropy of thermal conductivity

WLYANI Factor ofy-anisotropy of permeabi lity
XA G 0
Dip angle of an inclined zone relative to x-direction;
Inac!il'e.'
YANG 0
Dip angle of an inclined zone relative to y-direction;
lilac! h 'e!
H Wm- 3 Heat production rate
CONCl mmol L- 1 Concentration ofH+
CONC2 mmol L- 1 Concentration of reacting substance 1
CONC3 mmolL- 1 Concentration of reacting substance 2
CONCANZCHEM mmo! L- 1 Concentration of reacting substance ANZCHEM

CONCANZCHEM+ I mmol L- 1 Concentration of tracer I
CONCANZSUB mmol L- 1 Concentration of tracer (ANZSUBS-ANZCHEM)

CONCMI mmo! L- 1 Concentration of mineral I per total volume
CONCMANZMlN mmol L- 1 Concentration of minera! ANZMlN per total volume

AREAKT m2 Total internal surface area
Example
The following file lists input data for a transient simulation of 2-D horizontal
model with one injection well in the center during one stress period in which one
tracer and five reacting species are transported, disregarding any kinetics.
# TITLE
Injection well, recharge rate 50 m3 h- 1 , anhydrite reactions
(Kuhn et al_ 1999) !title for output
# IPUTDI
1234567X9012 ! key for plot files
# LINFO
1 ! screen output information level
# 10
51 ! number of nodes in x-direction
# JO
51 ! number of nodes in y-direction
# KO
1 ! number of nodes in z-direction
# IDIM
51 ! i-dimension of arrays
# JDIM
51 ! j-dimension of arrays
# KDIM
1 ! k-dimension of arrays
# KEY
FII-C ! problem selector

# STAT
INST ! transient or stationary simulation
# KOPLNG
C-UP ! coupling selector
# WARNG
WARN ! allow T-P warnings from subroutine WATER
# MXIT
20000 ! max. number of solver iterations per time step
# NPER
1 ! number of simulation (stress) periods
# RHOF
99S.000 ! reference density
# TREF
20 . 0000 ! reference temperature
# CREF
120 . 000 ! reference salt concentration ; Inactive
! boundary conditions for FLOW:
# TOPF
NFLO ! top boundary
# BASEF
NFLO ! bottom boundary
# SEITEF
HEAD ! left boundary Inactive!
HEAD ! front boundary Inactive!
HEAD ! right boundary Inactive!
HEAD ! back boundary Inactive!
# NFREE ! number of unconfined layers
o
# KFREE
100*0 ! layer number of unconfined layer
# IFLO
MASS ! Inactive!
# IQRE
NIX ! on/off: recharge across upper boundary
# GRAV
9 . S0665 ! gravitational constant
# COMPF
0 . 440000E-OS ! fixed value for fluid compressibility Inactive!
# COMPM
0.999999E - OS ! rock compressibility
# VBASAL
0.0 ! constant basal mass flow density
! equation solver parameters FLOW:
# ERRF
0.0001 ! convergence limit for solver
# OMF
1.0 ! explicit / implicit weighting
# APARF
1.0 ! relaxation parameter (for convergence rate)
! boundary conditions TEMPERA TURE:
# TOPT
NFLO ! top boundary Inactive!
# BASET
NFLO ! bottom boundary
# SEITET
TEMP ! left boundary Inactive!
TEMP ! front boundary Inactive!
TEMP ! right boundary Inactive!
TEMP ! back boundary Inactive!
# CMAI
0.00000 ! 1sl coeff. of T -dependence of rock specific heat capacity
# CMA2
0.00000 ! 2 nd coeff. of T -dependence of rock specific heat capacity
# CMA3
0.00000 ! 3rd coeff. of T -dependence of rock specific heat capacity
# HPF
0.0 ! fluid heat production rate
# QBASAL
0.0 ! constant basal heat flow
! solver parameters TEMPERA TURE:
# OMT
1.0 ! explicit I implicit weighting
# APART
1.0 ! parameter for convergence rate
# ERRT
o. 01 ! absolute value of convergence limit
! boundary conditions SPECIES TRANSPORT:
# TOPS
NFLO ! top boundary Inactive!
# BASES
NFLO ! bottom boundary Inactive!
# SEITES
CONC ! left boundary Inactive!
CONC ! front boundary Inactive !
CONC ! right boundary Inactive !
CONC ! back boundary Inactive!
# MDIFSI
0.000000005E-08 ! molecular diffusion coefficient
# MDIFDI
0.000 Inactive!
# MDIFD2
0.000 Inactive!
# MDIFD3
0.000 Inactive!
# DIFTSI
0.5 ! transversal dispersion length Inactive!
# DIFLS1
o. 5 ! longitudinal dispersion length
! solver parameters TRANSPORT:
# ERRS
o. 0000001 ! absolute convergence limit
# OMS
1.0 ! explicit / implicit weighting
# APARS
1.0 ! parameter for convergence rate
! parameters for CHEMICAL REACTION:
# ANZSUBS
6 ! total number of substances
# BETAC
o. O. O. O. O. O. o. O. O. O. O. O. O. O. O. O. O. O. O. o.
O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. o.
O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. O.
O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. O. O.
O. o. O. o. O. O. O. O. o. O. O. O. o. O. O. O. O. O. O. O.
! Pc for each reacting substance and tracer
# ANZCHEM
5 ! number of reacting substances
# ANZMINS
1 ! number of minerals
# FRACEXP
l. ! fractal exponent 1
2.5 ! fractal exponent 2
4.85 ! fractal exponent 3
# IZV
5 1 0 5 0 0 0 4 6 14 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 o 0 0 0 0 0 0 0 0 000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 000 0 0 o 0 0 0 0 o 0 0 o 0 0 o 0 0 0 0
0 0 0 0 1 -2 1 -3 1
! parameters for CHEMEQ
# SIEQ
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0
! saturation index
# VMOL
0.000046 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
o . 0 O. 0 O. 0 O. 0 O. 0 O. 0 O. 0 ! molar volume
# AO
20*0. ! internal surface fraction of the minerals
# EACT
20*0. ! activation energies
# RATE
20*0. ! kinetic reaction rate of minerals
! time and period dependent parameters:
# NWELAR
1 99*0 ! total number of wells in each of the 100 periods

# DELTATMP
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ! top boundary temperature
shift for each period
# TMAXAR
345600.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
o. 0 O. 0 O. 0 O. 0 O. 0 O. 0 O. 0 O. 0 O. 0 O. 0 O. 0 O. 0 ! end of each pe-
riod
# DELTAR
1382.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ! time step in each of
0.0 0.0
the 100 periods (dt<O, automatic time step control)
# TCON
20. 99*0. 9900*0. ! temperature at each injection wells
in each of the 100 periods
# SCON
0.00010.1700.1700. O. 50. 94*0. 9900*0.
! species concentration injected at each well
# IWL
l300*0 1 l300*0 ! well position and well number
# WELLAR
l. 38999996706843E-02 99*0. 9900*0. ! pumping (-) / injection (+)
rate at each of the 100 wells in each
of the 100 periods
# PMONIX
27 29 32 36 40 44 48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 o 0 0 0 0 0 000 000 0 0 0 0 0 000 0 0 0 0 0 0 0 0 0 0
0 000 o 0 0 0 0 0 o 0 o 0 0 0 o 0 0 0 0 0 0 0 0 0 0 0 0 0 0
o 0 0 0 0 0 0 000 o 0 ! column number of monitoring point
# PMONIY
26 26 26 26 26 26 26 0 0 000 o 0 0 0 000 0 0 0 0 0 0 0 0
o 0 0 0 0 0 000 o 0 0 0 0 0 0 0 0 0 0 0 0 000 0 0 0 0 0 0
o 0 0 0 0 0 0 0 0 0 000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
o 0 0 0 0 0 0 0 0 0 0 ! row number of monitoring point
# PMONIZ
1 1 1 1 1 1 1 0 0 0 000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
000 0 0 0 0 0 0 0 000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
o0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
o 0 0 0 0 0 0 ! layer number of monitoring point
# PMONIFR
3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 I I ! monitoring output frequency
! ARRAYS:
# DELX
51*1. ! grid increments in x-direction
# DELY
51 *1. ! grid increments in y-direction
# DELZ
30. ! grid increments in z-direction
# PRES
52*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1
2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-
0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1
49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1
49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1
49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1
49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1
49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1
49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1
49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1
49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1
49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1 49*0.1 2*-0.1
49*0.1 52*-0.1 ! pressure (diagnostic output only); if negative, then
DIRICHLET concentration boundary condition
# POR
52*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15
49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-
0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15
2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15
49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-
0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15
2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15
49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-
0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15
2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15
49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-
0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15
2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15 49*0.15 2*-0.15
49*0.15 2*-0.15 49*0.15 52*-0.15 ! initial porosity; if negative, then
DIRICHLET temperature boundary condition
48 Jorn Bartels, Michael KUhn, and Christoph Clauser
# DICHTE
2601*1000. ! fluid density (diagnostic output only)
# PERM
52*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-13 2*-5.E-13 49*5.E-
13 2*-5.E-13 49*5.E-13 52*-5.E-13 ! initial permeability; if nega-
tive, then DIRICHLET head boundary condition
# RHOCF
2601*0. ! (diagnostic output only)
# PHI
2601*1500. ! initial head
# VX
2601*0. ! Darcy velocity in x-direction
# VY
2601*0. ! Darcy velocity in y-direction
# VZ
2601*0. ! Darcy velocity in z-direction
# QRE
5202*0. ! constant recharge rate at top and bottom
# QRELR
102*0. ! constant recharge left/right boundary
# QREVH
102*0. ! constant recharge fronUback boundary
# ANISOI
2601*1. ! factor of x-anisotropy of permeability
# ANISOJ
2601*1. ! factor of y-anisotropy of permeability
# TEMP
2601*100. ! initial temperature
# RHOCM
2601*0.7 ! rock volumetric thermal capacity
# WLFMO
2601*2.5 ! thermal conductivity in z-direction at 20°C
# WLXANI
2601*1. ! factor of x-anisotropy of thermal conductivity
# WLYANI
2601*l. ! factor of y-anisotropy of thermal conductivity

# XANG
2601*0 . Inactive! (anisotropy angle to x direction)
# YANG
2601"0 . Inactive! (anisotropy angle to y direction)
# H
2601*0. ! total rock heat production rate
# CONC 1
2601*0.0001 ! initial concentration H+
# CONC 2
2601*0. ! initial concentration ion 1 ( here Ca 2+)
# CONC 3
2601*1700. ! initial concentration ion 2 (here Na +)
# CONC 4
2601*1700. ! initial concentration ion 3 (here cr)
# CONC 5
260 1*0. ! initial concentration ion 4 (here SOl)
# CONC 6
2601*0. ! initial concentration tracer 1
# CONCM 1
1300*1000. O. 1300*1000. ! initial concentration mineral 1
# AREAKT
2601*0. ! total internal surface area
2.4.4 Output File
The output file with the suffix .nlo has exactly the same structure as the input
file. Additionally, the values of the arrays PRES (pressure) and orCHTE (density)
now contain fluid pressure and density calculated from the thermodynamic state at
the end of the simulation period. This facilitates a restart of simulations. Changes
of the parameters prior to a restart are supported by the user interface Processing
SHEMAT.
At the end of each specified simulation period (number XX) an output
file <proj ectname>. nlo is written in a folder PERIODXX. The output
file at the end of the entire simulation is written directly into the model folder.
This file is the default data source of the spatial visualization tool of Processing
SHEMAT. The output file in the PERIODXX-folders and the input (.nml) file can
also be visualized by this post-processor by selecting them in its browser window.
2.4.5 Plot Files
Types
Table 2.16 lists the supported plot software for which input files can be generated.
Table 2.16. Types ofpossihle plot files

Visualization Software File name suffix
TecPlot®-ASCII - GENERAL <projname>.pJt
TecPlot® -ASCII - THERMAL QUANTITIES thm_<projname>.plt
Surfer® and all x-y-z-f-column directed input formats <projname>.txt
-GENERAL
File Format
Plot files consist of a specific header for the visualization software and data col-
umns in specific order. Table 2.17 shows the structure of the GENERAL plot file:
Table 2.17. Column order in "GENERAL" plot file

Column A B C D E F
Quantity
x y z I~ 10g(lvl)
v
I~ 10g(lvl) Nlog (H)
Unit [- ] [-] [-]
G H I J K L M N
Head T v Darcy, x V Darcy, y V Darcy, z PERM POR Cl
[m] [OCJ [m a-I] [m a-I] [m a-I] [m2] H [mmol L- l ]
0
C2 CANZSUB CMIN I CMIN 2 CMIN ANZMIN
m-
[mmol L-1J [mmol L- 1] [mmol L- l ] [mol 3] [mol-m-3] [mol m- 3] [mofm-3]
The order of the dissolved substances in the "GENERAL" plot file is: first all
inert tracers followed by the selected reacting components according their occur-
rence in the PITZER. DAT data file. Mineral concentrations are written in the or-
der in which they appear in the mineral component selection list in Processing
SHEMAT (REACTION>ROCK COMPOSITION) according to the PHRQPITZ. DAT
data file.
Table 2.18 shows the structure of the THERMAL QUANTITIES plot file:
Table 2.18. Column order in "THERMAL QUANTITIES" plot file
Column A F G H I J
Quantity x
Unit m]
2.4.6 Output Grid
Coordinates of the output grid nodes are calculated according to the block-
centered grid structure for the centers of the grid blocks for which the prognostic
variables are computed, starting from the block center [L1x(1)/2; L1y(1)/2); L1z(I)/2]
in the lower-left front comer. For consistency with the other quantities, Darcy ve-
locities, internally calculated across block boundaries, are interpolated to the block
centers for output in plot files.
2.4.7 Monitoring Files
Monitoring permits to observe the variation of selected quantities with time at one
or more locations in the model and to write them to a file as functions of time for
plotting. Monitoring is performed during simulation. The frequency of monitoring
(every PMONIFR th step) can be specified separately for each stress period.
Run-time data are written to a file named "sherna t.rnon". At the end of each
simulation period files are generated or updated for each monitoring position. The
name convention is <proj ectnarne>. <nurn> with "nurn", indicating the num-
ber of the monitoring point.
Monitoring files contain a header and one row for every time step at which
monitoring information is stored in columns as shown in Table 2.19 (note that
there is no option to monitor and store to disk other variables than those listed in
Table 2.19):
Table 2.19. Column order in monitoring files
Column A B C D E F
Quantity t dt h v Darcy, x V Darcy,{ V Darcy, z
Unit [d] [d] [m] [m a-I] [m a-] m a-I]
G H I J K L M
$ K k T Az C1 C2
[-] [m S-I] [m2] [0] [Wm- I K- 1] [mmol L- 1] [mmol L- 1]
CANZSUB CMIN 1 CMIN2 CMINANZMIN

[mmol L- 1] [mmol L- 1] [mol m- 3] [mol m- 3] [mol m- 3] [mol m- 3]
Visualization of the monitoring information is supported by the post-processing

tools of Processing SHEMAT.
2.4.8 Run-time Information
Full run-time information (L/NFO=1)
For users who are already somewhat familiar with SHEMAT the simulation pro-
gress can be followed on the DOS-Screen which is displayed after the program
start. Additional information can be to obtained by pressing the break key:
1. a report that the input file was read correctly;
2. the problem size and an estimate of the memory size required;
3. type: steady-state or transient;
4. all important subroutines called during the simulation write a message to
the screen, reading: "subroutine xxx working ... ";
5. number of the current stress period, time step number and size and the per-
centage of the total simulation time TMAX already used at this moment;
6. iteration progress of the equation solver (SIP); if the maximum change af-
ter the iteration step has reached a new minimum its value is reported;
otherwise a dot is printed. This way, the convergence rate can be
monitored by the number of dots. After convergence is reached the number
of "inner" iterations required by the solver is reported;
7. The minimum, maximum and average values of the Courant-, Neumann-
(see section 2.3.5) and Peciet numbers for each direction;
8. These numbers must not exceed certain critical values to guarantee a stable
or oscillation-free solution. If the critical numbers are exceeded, a message
is displayed on the screen.
The Peelet number Pe is a measure of the strength of advection relative
to diffusion in a transport problem. The grid Peelet number criterion PeLl
guarantees that the numerical solution of the transport problem remains free
of oscillations when a central spatial difference discretization is used. For
1-D heat transport in x -direction, this implies for the grid Peelet number in
x-direction, Pe'\:
(2.74)
Pex,
L\
heat = Vx PfAcf I1x _< 2.0,
where A is the bulk thermal conductivity ofthe saturated rock. For I-D spe-
cies transport in x-direction one obtains:
L\ v x I1x (2.75)
Pe x, species - - - - " - - - - - : s ; 2.0.
(D dispersion + D diffusion)
Equations 2.73 and 2.74 also define a minimum distance between nodes
required to keep the numerical dispersion comparable to or smaller than the
physical dispersion (Kinzelbach 1983);
9. CPU-time spent for the previous call ofthe chemical reaction module;
10. The concentration and temperature change thresholds for re-calculating the
chemical equilibrium concentrations;
11. The percentage of nodes skipped by the reaction module during the last call
because of the criteria described under (10);
l2.Report on file dumps and names of the plot files;
13. Total CPU-time for entire run.
After the end of a simulation, the DOS-screen remains visible until an Enter
or Return key is pressed. This allows to view the last printed information.
Note, that invoking this runtime information mode may increase considerably
the total computation time
Limited run-time information (LlNFO=O)
Information is provided
• about the type of simulation (steady-state/transient) and the period number;
• at every 100th step: percentage of the run completed and time step size;
• about items 8, 11, and 13. from LINFO= 1 (see above).
Minimum run-time information (LlNFO=2)
Information is provided
• about the project name and the total simulated time;
• about items 11 and 13 from LINFO= 1 (see above).
No run-time information (LlNFO=3)
Not implemented, same as minimum run-time information.
On-screen information (LlNFO=5)
For simulations on PC (under MS-Windows), SHEMAT provides a temporary file

(counter.asc) with run-time information (time step, percentage done) which is
graphically displayed by Processing SHEMAT. This feature is only available if
SHEMAT is started from its Processing SHEMAT environment.
2.5 Practical Modeling: Remarks, Explanations and

Instructions
Most of these explanations are of general character. Some of the instructions,

however, refer directly to quantities in the ASCII input file. Experienced users
may write or modify such an input file on their own. Most users, however, will
find it more convenient to use the Processing SHEMAT preprocessor to make the
appropriate parameter selections and definitions.
2.5.1 Problem Size
Problem size of the 3-D rectangular model domain and the number of nodes is not
restricted by internal limits of the simulation code. It is written in FORTRAN90
and uses dynamic array sizes. It is, therefore, limited by the available hardware
only. However, for very large numbers of nodes and implicit time integration,
convergence of the equation solver (SIP) may seriously deteriorate or even vanish
(see also section 2.5.5 below). A rough estimate of the memory requirements is
given at model start on the DOS-screen.
2.5.2 Remarks on Flow Input Parameters
This model solves the non-isothermal fluid flow equation, Eq. 2.9, and the heat
and species transport equations, Eqs. 2.17 and 2.22, in sequence, either for the
transient or for the steady-state case. The hydraulic equation is the ground water
flow equation cast in terms of hydraulic reference potential h (or this equation
multiplied by the layer thickness, if it is an unconfined aquifer). For input, use
compressibility (Pa"), permeability (m2), recharge rate (m sol), pumping rate (m3
sol) and bottom mass flow rate (kg m-2 sol); The program will automatically per-
form the calculation of the temperature dependent fluid density and the necessary
conversions to hydraulic conductivity and specific storage. Water recharged into
the model via the boundaries is assumed to be at the boundary temperature.
2.5.3 Boundary Conditions and Wells
NO-FLOW lateral, upper and basal boundary conditions are implemented by de-
fault. NEUMANN and DIRICHLET boundary conditions can be specified in re-
spect to hydraulic head, temperature and concentrations for all outer boundaries
and parts of these boundaries. Dirichlet conditions always apply to the boundary
nodes, not to the outer margins of the boundary cells themselves.
Internal DIRICHLET conditions (constant heads, temperatures, concentrations)
can be defined by specifYing constant values for nodes, lines or regions. Internal
NEUMANN conditions (constant fluxes) can be prescribed by single or connected
wells with constant recharge per layer [m3 sol], temperature [0C], and concentra-
tion [mmol L-'l
Constant hydraulic flow conditions can be specified by assigning a recharge
[m-3 m- 2 sol] to the boundary or parts of it. Constant fluxes of heat or dissolved
species can be specified by combination of a hydraulic flow boundary condition
and a constant temperature or concentration value at this boundary or parts of it.
Constant value regions are best assigned graphically using Processing

SHEMAT. In the input/output files (.nml/ .nlo) and internally this informa-
tion is stored in the negative sign of the following quantities:
• Constant head: negative permeability at this node;
• Constant temperature: negative porosity at this node;
• Constant concentration: negative pressure at this node.
Constant concentration means that all concentrations are held constant at a
node. It is not possible to hold constant the concentrations of the various trans-
ported components and tracers individually.
Note that specified sources and sinks have priority and always override
Dirichlet boundary conditions: i.e. if wells, constant recharge, or basal mass flow
are specified for a boundary node, a given constant head boundary condition will
be ignored for this node. Equally, if fluid or rock heat production are specified for
a boundary node, a given constant temperature boundary condition will be ignored
for this node. A scalar bottom heat flow rate can be specified by QBASAL (W m- 2)
by setting BASET = 'WSD'.
The following parameters may be modified between individual stress periods:
• number of active wells;
• recharge rate, temperature of the wells;
• temperature at the upper boundary by a uniform and constant ilT.
Concentrations are fixed at each individual well. Wells are specified in a model
by selecting values for
• the number of active wells (NWELAR, maximum: 100) in the stress period,
(maximum: 100);
• the production (-) or injection(+) rate in this period (WELLAR);
• the injection temperature in this period (TCON).
• the concentration of each transported species (SCON, maximum: 100).
Production temperature and concentration are calculated from the mass
weighted heat and species transport from the neighboring nodes. Injection tem-
perature needs to be prescribed. Injection concentration can be either specified or
automatically calculated from the mass weighted mean of all producing wells.
2.5.4 Time
Steady-State Simulations
To use this program for steady-state simulations, set ISTAT = 'STAT'. For fluid
flow, the program will default the hydraulic storage coefficients to 0.0; for heat or
species transport, it will solve the accordingly modified equations.
Processing SHEMAT automatically sets fully implicit time integration.
Transient Simulations
In transient simulations the time step can be prescribed or automatically adjusted

according to numerical stability criteria. If, however, these criteria are violated at
the end of a time interval due to the strong coupling and non-linearity of all in-
volved processes, the calculations will be automatically repeated for this time in-
terval with a shorter time step.
Setting Flow type to "prescribed" allows to simulate transient heat and
species transport based on a simplified or previously calculated steady-state flow
field.
Continued Transient Simulation
Transient simulations can be easily re-started by renaming the output .nlo file
with the suffix of an input file (.nml). Processing SHEMAT offers the option to
do this automatically, while saving the result files of the first run. Further, changes
of parameters before restarting the simulations are possible when importing the
output file and converting it into the format required by Processing SHEMAT.
Repeat Criterion
The value for ERRT* 5 00., the repeat criterion for coupled computations, defines
the maximum allowable temperature change between two steady-state outer itera-
tions. It has to be selected according to the problem's requirements. For steady-
state runs, a good value may be 0.5 K. A parameter update will be performed prior
to the next outer iteration if the maximum absolute temperature difference be-
tween two consecutive outer iterations exceeds the repeat criterion.
2.5.5 Convergence
Hydraulic Convergence Criterion
The value of ERRF, the hydraulic convergence criterion for the iterative solution,
determines the smallest resolvable Darcy velocity from forced convection and has
to be selected according to the problem's requirements. A reasonable value for a
first try is 10- 5 m.
Thermal Convergence Criterion
The value of ERRT, the thermal convergence criterion for the iterative solution of
the heat transfer equation, determines the smallest resolvable Darcy velocity from
free convection and has to be selected according to the problem's requirements. A
reasonable value for a first try is 10-2 K.
Species Convergence Criterion
The value of ERRS, is the convergence criterion for the iterative solution of the
transport equation. A reasonable value for a first try is 10-4 mmol L- 1•
Relaxation Factor
The recommended standard value for the relaxation factors aparf, apart, and
apars is 1.0. Over-relaxation (faster convergence) is achieved for values less
than 1.0, under-relaxation (slower convergence), which may be desirable when di-
vergence occurs, is achieved for values greater than 1.0. The suggested range is
0.l-1O.0. The maximum permissible value is (IQ2+J02+K02)/3.
2.6 Code Verification
All of the SHEMAT verification examples may be either fully or partially in-
stalled from the installation CD: Within the main installation window, simply
click on the button "SHEMAT Verifications".
2.6.1 Theis Problem 2
• Application field: Code verification

• Problem class: Isothermal flow
• Dimension and size: 2-D; Cartesian horizontal and cylindrical,
36 x 36 nodes and 36 x 3 nodes
• File name on CD-ROM: Theis_xy.psl and TheisJz.psl
Problem Description
The Theis problem is a comparatively simple test to compare the numerical solu-
tion of the flow equation with an analytical result. Theis (1935) calculated the
transient lowering of the water table in an aquifer resulting due to a pumping well.
The aquifer is assumed to be horizontal, confined, of uniform thickness and in-
finite lateral extent, and of homogeneous and isotropic hydrologic properties.
Segol (1994) provides a detailed summary of different approaches to the Theis
problem.
Analytical Solution
The variation in space and time of the hydraulic potential h in such an idealized
aquifer can be expressed as:
2 courtesy of Roland Wagner, Applied Geophysics, Aachen University (RWTH)

58 JOm Bartels, Michael Kuhn, and Christoph Clauser
her, t)
Q
41tL1zK
1 exp( -~) d~,
r2 S ~
4ru,K (2.76)
where r is the radial distance from well; t is time; ho the reference potential at infi-
nite radial distance; ~z the aquifer thickness; K the hydraulic conductivity, Q the
pumping rate; S the storage coefficient. The well function W(u) is available in
tabulated form for different values ofu (see e.g. SegoI1994).
Model Description and Assumptions
The horizontal distance between the nodes increases continuously from 0.15 m
for the innermost cell (i= I) to 10m for all cells with i>8. Vertical cell size (aquifer
thickness) is 20 m.
The cylindrical model consists of three layers. The two outer layers are im-
permeable. They are introduced because the equation solver cannot solve pure I-D
problems.
The transient simulation for a confined aquifer is performed for a total simula-
tion time of 3 liz days in 10000 time steps. The other characteristics of the simula-
tion are summarized in Table 2.20-Table 2.23:
Table 2.20. Numerical settings
Feature Setting
Minimum and maximum grid resolution 0.15 m ... 10 m (horizontal); 20 m (vertical)
Flow - time weighting co= 1.0 (implicit)
L'1t / total simulation time 30.24 s / 3.5 days
Table 2.21. Fluid flow properties
Parameter Value
Initial head Om
Fixed constant temperature field 20°C
Porosity 0.10
Permeability 10,12 m 2
Rock compressibility 10'8 Pa'!
Table 2.22. Boundary conditions
Component Setting
FLOW Head=const
Wells -0.004 m3 S'I
Table 2.23. Characteristic numbers
Number Value
Maximum l-D Courant numbers 0.3 - 0.4
Maximum resolved Darcy velocity 5000 m d- 1
Results and Discussion
0 .----------------------------.
-5
-10
.sc
~
!i:
o -15
'0
!i:
~
o -20
- - - Analytical solution
- -&8- Cylindrical model
-25 - -8-8- Cartesian model
20 40 60 80 100
Distance from Well [m]
Fig. 2.5. Drawdown after 3 Y, days, calculated with a cylindrical FD scheme (open circles)
and a Cartesian FD scheme (open boxes). The solid line shows the analytical solution
Fig. 2.5 shows the lowered water table in an aquifer after 3Y2 days of pumping.
The drawdown is calculated in Cartesian and in cylindrical coordinates. The Theis
analytical solution (Eq. 2.76) is plotted for comparison. The difference between
the two numerical solutions is very small for distances of more than 20 cm from
the well. There is, however, an appreciable difference between the numerical and
the analytical solutions for distances of less than 10 m from the well. For larger
distances this difference vanishes.
Fig. 2.6 illustrates that the deviation between simulation and analytical solution
does not vanish during the simulation period. In contrast, it increases with time,
because the impermeable boundaries of the model become relevant, violating the
assumption of an infinitely extended aquifer.
o ~----------------------------~
ai - - - - Analytical solution
S - -90- - Cylindrical model
.gE -2
- -80- - Cartesian model
Q)
()
c
C1l
§ -4
o
E
l.()
ro -6
E
c
~
o -8
"0
~
~
o
1 2 3
Time [days]
Fig. 2.6. Drawdown at 15 m distance from the pumping well, calculated with a cylindrical
FD scheme (open circles) and a Cartesian FD scheme (open boxes). The solid line shows
the analytical solution
2.6.2 Rotating Cone Test
• Application field: Transport code verification

• Problem class: Advective transport
• Dimension and size: 2-D, 100 x 100 nodes
• File name on CD-ROM: rc3x.psl
Problem Description
This is a standard test to evaluate the amount of numerical dispersion of a numeri-
cal advection scheme. A concentric tracer concentration distribution with its
maximum value at its center (blue in Fig. 2.7) is rotated around a point offset by
25 m from the center of this distribution (red in Fig. 2.7). A surface plot shows the
concentration as a cone. The test requires 6 rotations with an initial concentration
maximum 00.87 units and a 30 m cone diameter. The angular rotation velocity is
0.1 S·l. A maximum Peelet number of approximately 105 indicates that transport is
almost completely dominated by advection.
Fig. 2.7. Rotating cone test: Six rotations of a concentric tracer distribution of 30 m diame-
ter; initial peak concentration: 3.87; angular velocity: 0.1 S·I; grid resolution: 1 m
Analytical Solutions
In case of pure advection without any dispersion, the shape of the cone and its
maximum value would be preserved. Any changes are due to numerical disper-
sion.
The model consists of a 100 m x 100 m domain discretized in aIm x 1 m equi-

distant grid. The transient simulation was performed for a simulation time of about
6Yz minutes in 3768 time steps using the fully explicit time scheme. The other
characteristics of the simulation are summarized in Table 2.24-Table 2.26:
Feature Setting
grid resolution 1m
transport- time weighting (0=0.0 (fully explicit)
~t I total simulation time 0.1 s I 376.8 s
Component Setting
transport C=const.
Number Value
Max. Peelet number
Max. Courant number

Fig. 2.8 shows the model results after 6 rotations. In the result of the II'in scheme,
which becomes a pure upwind scheme at these high Peelet numbers, the known
disadvantage of strong dispersion becomes obvious. The maximum of3.87 units is
not conserved and reduced to a value of 0.25. The initial amount of tracer has
practically disappeared (dispersed and advected out of the model domain). This is
due to the finite difference approximation of the upwind scheme which introduces
an additional, spurious diffusion term into the finite difference transport equation.
This limits the applicability of the upwind scheme to problems with slow advec-
tion and moderate gradients of temperature or concentration.
Special care is required in simulations involving chemical reactions of multiple
species where the numerical dispersion may introduce strong artifacts. In the Smo-
larkiewicz scheme the additional dispersion term introduced by the upwind
scheme is partially compensated for in a second step. The bottom panel in Fig. 2.8
shows that the maximum is preserved much better in this case (93 % of the initial
value). A disadvantage here is the deformation of the cone. This, however, may be
acceptable in view of the well preserved maximum value. Fig. 2.9 illustrates this
superior conservation of steep gradients by a comparison of the variation of the
concentration at the initial peak location for the Il'in and Smolarkiewicz schemes.
The Smolarkiewicz scheme requires 10 % more computation time than the Il'in
scheme and 50 % more than pure upwinding. Therefore it is a case-to-case deci-
sion which scheme is best suited for a particular problem. Generally, the Smo-
larkiewicz scheme is better suited if sharp fronts are advected through the model
domain or if the chemical equilibrium concentration of the reacting species de-
pends strongly on the background concentration of other transported species. If the
maximum Peelet number varies significantly with time, the Peelet number con-
trolled Il'in scheme should be preferred because it adapts automatically to the ex-
tent to which advection dominates and, to a certain degree, optimizes between un-
desired numerical dispersion and instability or artificial oscillations. In case of
elearly advection dominated problems upwinding is preferred over the Il'in
scheme (which is practically identical for this case) because of lower computa-
tional cost.
027 1
0246
0222
0197
0172
0"8
0123
0098
0074
0049
0026
0000
360
327
296
262
229
196
1114
131
098
066
033
000
Fig. 2.8. Final concentration distribution calculated with the Il'in-(upwind) scheme (top)
and the Smolarkiewicz scheme (bottom); note the different scaling ofthe concentration-axis
4.000E+OO
3.000E+OO
2.000E+OO
1.000E+OO
O . OOOE+OO'-"'---~------'----~---.3100---...310_'-
0.000 0.001 0.002 0.003 0.004
Time [days]
5.000E+OO
4.000E+OO
3.000E+OO
I
t
..H
2.000E+OO
h
t·
1.000E+OO
O.OOOE+OO ....
0.000
------'-"'---·-010--"--"'--....--'-
0.001 0.002 0.003 0.004
Time [days]
Fig. 2.9. Concentration at position x=50 m, y=75 m (initial peak) calculated with the Il'in
(upwind) and Smolarkiewicz schemes (top and bottom, respectively).
2.6.3 Henry's Problem 3
• Application field: Code verification, Coastal aquifers

• Problem class: Density driven transport
• Dimension and size: 2-D vertical, 5000 nodes
• File name on CD-ROM: henry.psI
3 courtesy of Heinke St6fen, Water Management and Water Supply, Technical University
Hamburg-Harburg (TUHH)
Problem Description
Henry's Problem (Henry 1964) is a simplified case of salt water intrusion into a
coastal aquifer. Henry's scenario of a saltwater intrusion has become the favorite
test case for all codes designed to model density (solute) driven flow. Therefore, it
is used to demonstrate that SHEMAT is capable of solving density driven flow
problems.
const. concentration const. concentration

c=O no flow c=1
~ ~----------------------------~
no flow p = pf*g*(h-z)
q=6.6E-5 mls
hO = z+ pf/pO*(h-z)
2.00
Fig. 2.10. Boundary conditions and dimensions ofthe numerical model
Cooper (1959) suspected that the conditions in coastal aquifers are not static.
He assumed that saltwater flows in a perpetual cycle from the seafloor into the
zone of diffusion in a coastal aquifer and back to the sea. In 1960, Henry pre-
sented an analytical description of this situation. He considered the mixing of flu-
ids with different densities and derived a quantitative description of the dynamic
balance between fresh and saline fluids in coastal aquifers, the steady-state flow
pattern associated with saltwater intrusion. The model domain is a 2-D vertical
cross section through the aquifer with one vertical boundary located near the sea
shore.
Fig. 2.10 shows the boundary conditions associated with numerical simulations
of Henry's problem. For flow they consist of impermeable boundaries at the top
and bottom. Hydrostatic pressure is assumed for the vertical boundary at the sea.
At the vertical on-shore boundary, the aquifer is recharged with freshwater (c=o)
at a constant flow rate. At the coast, the normalized concentration is held constant
at c= 1. The reference density Po is set equal to the freshwater density, and Pf de-
notes the saltwater density.
Analytical Solution
Henry (1964) derived the following system of partial differential equations where
Q is the net freshwater discharge per unit length of the sea shore, 0 the normalized
concentration, and '1' the stream function:
a V2 tp = 80 b V2 0- 8tp 8E> + 8tp 80 =0

8x' 8z8x 8x8z '
(2.77)
with a =
Il Q and b = D ,
kgL1ph Q
This so-called "analytical solution" to the problem is actually a numerical solution
using the spectral method. The diffusivity D in Henry's problem comprises more
than only molecular diffusion. The mixing effects caused by an inhomogeneous
flow field, usually referred to as hydrodynamic dispersion, are parameterized in
the diffusivity as well (Holzbecher 1998). Fig. 2.11 and Fig. 2.12 illustrate the
semi-analytical solution ofEq. 2.77:
1.0
YIH 0.9
Q) Q)
0 0
0.5 ~Q)
~
~ +"'
·S 0.5 H .;:c
~
I.... 0.5
---
---
Q)
+"'
co
~ ~ 0.3 ....
,.... .... ....
~
..c:: , .... ;1 .... co
CI) , ,,' .... 0.0 .... Q)
C/)
~ / -"' .,
u..: 0.1 I
... 0.05· -
0
1.0 2.0
XlH
Fig. 2.11. Isolines of the stream function 'I' and associated flow vectors of the
semi-analytical solution of Henry (1964)
1.0
YIH ....
Q)
Q)
0
.... 0
~~ ~Q)
~
~ ,, +"'
.S
0.5 " ~'J. H .;:c
~
I....
I
I " Q)
+"'
co
~ I ~
I co
~ ... ~
Q)
(j)
~
u..:
0
1.0 2.0
XlH
Fig. 2.12. Isolines of the normalized salt concentration 0 of the semi-analytical solution of
Henry (1964)
The characteristics of the simulation are summarized in Table 2.27 -Table 2.30:
Table 2.27. Model parameters for the Henry's problem
Component Setting
Porosity 0.35
Permeability 1.33610.9 m2
Temperature 20 DC
Diffusions coefficient of dissolved salt 6.6 10.6 m2 S·I
@c 25 kgmor l
Feature Setting
Grid resolution 0.02m
Transport- time weighting (0=1.0 (fully implicit)
At / total simulation time 8.64 - 259.2 s / 6 days
Component Setting
Transport C=const. at fresh water and at sea
water boundary; impermeable else
Number Value
Max. Pec1et number 5.3 (first period)
Max. Courant number 21.3 (last period)
0.8
0.6
Z
0.4
0.2
00 0.5 1 1.5 2
X
Fig. 2.13. Hydraulic potential (isolines) and flow field (arrows) of the SHEMAT
simulation (St5fen 2000)
0.8
0.6
Z
0.4
0.2
00 0.5 1 1.5 2
X
Fig. 2.14. Steady-state salt concentration of the SHEMAT simulation (St6fen 2000)
Fig. 2.11 and Fig. 2.13 compare the stream functions and flow field, and Fig.
2.12 and
Fig. 2.12 the salt concentrations of Henry's solution and the numerical simula-
tion with SHEMAT, respectively. The outflow offreshwater at shallow depth and
inflow of saline water in the deeper aquifer part can be seen at the right boundary
in
Fig. 2.12. The numerical results agree reasonably well with Henry's solution.
2.6.4 Elder's problem
• Application field: Code verification

• Problem class: Density driven transport
• Dimension and size: 2-D vertical, 88 x 50 nodes
• File name on CD-ROM: eldem.psl, elderi.psl, elders.psl
Problem Description
Elder's problem was set up according to a laboratory experiment and numerical
calculations by Elder (1967). Heat convection in a porous medium was modeled in
a Hele-Shaw cell experiment, where a viscous fluid was trapped between two
closely spaced vertical plates and heated from below. A typical "fingering", non
steady-state pattern was observed.
Invoking the analogy between heat and salt induced density driven transport,
parameters for a standardized numerical experiment were derived from this ex-
periment (see Kolditz et al. 1998, Diersch 1994). On a 2-D vertical cross section
of 600 m x 150 m, a permanent salt source of constant normalized concentration
c=l and a length of300 m is located at the center of the top boundary. The bottom
of the model has a fixed concentration of c=O. All boundaries of the cross sections
are no flow, except for the two top comer points, where a constant pressure ofP=O
is prescribed (Fig. 2.15).
1 - - - - 300 m - - - - l..
1011
.. II>4!
T
150m
1
t - I - - - - - - - - - 6 0 0 m -------~~
...
Fig. 2.15. Dimensions and boundary conditions of the model for the simulation of Elder's
problem (from Voss and Souza 1987)
Heavy brine in the vicinity of the source starts to sink and forms convection
cells. In the course of evolution of this instability the typical "fingers" are formed,
which structure allows statements about the quality of the model code.
Component Setting
Flow - time weighting (0=1.0 (fully implicit)
Transport - time weighting 0)=0.0 (fully explicit)
Flow boundaries head=O ill (upper left & right cell)
else: no flow
Initial head O.
Grid resolution L1X = 6.81815 ill, L1Z = 3 ill
L1t I total simulation time 70 - 87 h I 20 years
Table 2.32. Model parameters for Elder's problem
Component Setting
Porosity 0.1
Permeability 0.4845xlO,12 m2
Temperature 20°C (viscosity = 10'3 kg m'l S'I)
Diffusion coefficient of dissolved salt 3.565xlO,6 m2 S'I
Dispersion length lO,5 m
Reference density 1000 kg m,3
~c 200 kgmor l
The simulations were performed on different, successively finer grids to illustrate

the effect of grid refinement on the solutions. The numerical settings and the
model parameters of the simulation are summarized in Table 2.31-Table 2.32:
Experiment and Analytical Solutions
lCJGCS I L~~ [Z!!Sl ;

L~I I21DJ 12Jf§S Ii
Fig. 2.16. Variation of the salt concentration, c, with time in Elder's problem, obtained us-
ing the FE code FEFLOW (WASY 2000). Isolines represent the levels c=0.2 and c=0.6 for
different grid refinements (shown as column headings). Rows show snapshots at different
simulation times. The result for 10 years is highlighted for later comparison with the result
obtained with SHEMAT

Fig. 2.17 shows salt concentration and flow field after 10 years calculated with the
Smolarkiewicz advection scheme for 88 x 50 grid nodes. The typical asymptotic
flow pattern (Fig. 2.16) with 4 symmetrical advection cells and upward flow in the
center is obtained already at this resolution. Thus, the numerical dispersion in
SHEMAT's Smolarkiewicz advection scheme is sufficiently small so that results
for density driven flow are comparable to those of other accepted models.
SHEMAT: Smolarkiewicz advection scheme
o 50 100 150 200 250 300 350 400 450 500 550 600
Reference Vectors:
x
0.094 9.7
Fig. 2.17. Salt concentration and velocity field in m a-I after 10 years (x- and z-distance in
m)
Fig. 2.18, Fig. 2.19, and Fig. 2.20 allow a comparison of the performance of the
different transport schemes implemented in SHEMAT. All simulations were run
on a 88 x 50 model grid. The concentration pattern, illustrated by the two charac-
teristic isolines c=O.2 and c=0.6, is also used as an indicator of the flow field. The
upwind scheme in Fig. 2.18yields only 2 x 2 symmetric advection cells with
downward flow in the center comparable to the low resolution result obtained with
FEFLOW (Fig. 2.16). This poor result is due to the comparatively large numerical
dispersion characteristic for upwind schemes which, on the other hand, yields a
more stable numerical solution.
In contrast, the results of the calculations using the Il'in and Smolarkiewicz
schemes (Fig. 2.19 and Fig. 2.20) only differ in the initial stage of the simulations
and agree very well for times of 10 years and more.
SHEMAT: lI'in advection scheme

150
12
100
4a
N 75
50
25
0 50 100 150 200 250 300 350 400 450 500 550 600
X
JL..
15
125
100
10 a
0.<
N
o:J;
0 50 100 150 200 250 300 350 400 450 500 550 600
X
15
125
100 15 a
N 7
50
25
0 50 100 150 200 250 300 350 400 450 500 550 600
X
15
125
10
20 a
q~
N
25
0 50 100 150 200 250 300 350 400 450 500 550 600
X
Fig. 2.19. Evolution of the salt concentration with time, calculated using SHEMAT's Il'in
advection scheme. Isolines are shown for c=O.2 and c=O.6 (x- and z-distance in m)
74 J5m Bartels, Michael Kuhn, and Christoph Clauser
SHEMAT: Smolarkiewicz advection scheme

150
125
100 4a
N 75
50
25
0 50 100 150 200 250 300 350 400 450 500 550 600
X
150
..)L..
125
100 10 a
0.<
N 75
o·
5
25
0 50 100 150 200 250 300 350 400 450 500 550 600
X
15
125
10 15 a
N
25
0 50 100 150 200 250 300 350 400 450 500 550 600
X
15
20 a
N ~'Y
5
25
0 50 100 150 200 250 300 350 400 450 500 550 600
X
Fig. 2.20. Evolution of the salt concentration with time, calculated using SHEMAT' s Smo-
larkiewicz advection scheme. Isolines are shown for c=O.2 and c=O.6 (x- and z-distance in
m)
3 Pre- and Post-Processing with "Processing
SHEMAT"
Michael KUhn and Wen-Hsing Chiang
3.1 What is Processing SHEMAT?
Processing SHEMAT (PS) is a graphical user interface for the finite difference
code SHEMAT. PS is based on an interface for MODFLOW, Processing
MODFLOW version 5.0, by Chiang and Kinzelbach (2001).
PS comes complete with a professional graphical pre- and post-processor, the
3-D finite difference fluid-flow, heat and species transport code SHEMAT, and
the chemical reaction module.
3.1.1 Professional Graphical Data Input Features
PS checks the final models for potential problems prior to starting the simulation.
PS can use the computer's entire available memory. The model grid can be
shifted, rotated, and refined. Model data can be specified either for each finite-
difference cell individually or for constant parameter zones.
PS can import Processing Modflow (PM5) files. PS can read in geo-referenced
raster graphics (bitmaps) and vector graphics (DXF or Line Maps) as background
sitemaps. PS exports results into Surfer® and TecPlot® data files'.
3.1.2 Sophisticated Modeling Tools
The results of a simulation are distributions in space and time of, for instance, hy-
draulic head, Darcy-velocity, temperature, species and mineral concentration,
permeability, and porosity. The Result Viewer permits a visual check of the input
data and simulation results. It can plot logs of selected parameters versus depth at
defined locations of the model. The Converter can edit TecPlot® result files or
export ASCII files from the 3-D diagrams of the Result Viewer for import by the
Data Editor. The Digitizer permits to digitize, shift or delete grid points and as-
sign values to each of these points. The Field Interpolator reads data and interpo-
lates them to the model cells. The model grid may be irregularly spaced. The Field
Generator generates fields with heterogeneous parameter distributions. It allows
, Surfer and TecPlot are registered trade marks of Golden Software Inc. and Amtec Inc., re-
spectively.
76 Michael KUhn and Wen-Hsing Chiang
the user to simulate the influence of unknown small-scale heterogeneities in a sta-

tistical way. The Field Generator is based on Mejia's (1974) algorithm. The
Permeability Estimator allows to infer the initial permeability of a given domain
in the model from available supplementary data.
3.2 Modeling Environment
A toolbar with buttons representing PS operations or commands is displayed be-

low the menus. The Toolbar is a shortcut for the pull-down menus. To execute
one of these shortcuts, move the mouse cursor over the toolbar button and click on
it. PS contains the menus File, Grid, Type, Time, Flow, Heat, Transport, Reac-
tion, Models, Tools and Help. The Value and Options menus are available only
in the Grid Editor and Data Editor. PS uses a menu system to assist in control-
ling the modeling process.
It is strongly recommended to proceed through the menu from left to right

and through the pull-down menus from top to bottom.
If you specified a data set for your model, the corresponding item of the menu
will be checked. If you do not know whether all model data are correctly speci-
fied, you can try a test run by selecting the menu item Create SHEMAT Input
File... from the Models menu. PS will then check and tell which parameters or
model data are lacking.
3.2.1 Units
Table 3.1. Units of properties used in Processing SHEMAT and SHEMAT
Property Unit
Length
Time
Permeability
Porosity
Pumping rate m3 S'l
Rock compressibility Pa'l
Volumetric thermal capacity MJm,3 K'l
Thermal conductivity Wm'lK'l
Dispersivity m
Chemical diffusion coefficient 10'8 m2 S'l
Temperature °C
Tracer concentration mmolL'l
Fluid composition mmolL'l
Mineral content mol m,3 ( with respect to rock volume)
Internal surface area m2
3 Pre- and Post-Processing with "Processing SHEMAT" 77
PS assumes that data are provided in the units listed in Table 3.1.
3.2.2 Toolbar
Clicking the different Toolbar buttons of the Grid Editor corresponds to:
Leave the Grid Editor
Assign Value: Allows to move the grid cursor and to assign values to the grid.
Zoom In: Allows to drag a zoom-window over a part of the model domain.
Zoom Out: Forces the Grid Editor to display the entire worksheet.
Rotate Grid: To rotate the model grid, click the mouse on the worksheet and
hold down the left button while moving the mouse.
Shift Grid: To shift the model grid, click the mouse on the worksheet and hold
down the left button while moving the mouse.
Duplication On/Off: If Duplication is selected, the size of the current row or

column is copied to all rows or columns over which the grid cursor passes.
Duplication is on when the button is displayed as pressed.
Clicking the different Toolbar buttons of the Data Editor corresponds to:
Leave the Data Editor
Assign value: Allows to move the grid cursor and to assign values to cells.
Zoom In: Allows to drag a zoom-window over a part of the model domain.
Zoom Out: Forces the Grid Editor to display the entire worksheet.
Activate Cell-By-Cell Input mode.
Activate Zonal Input mode.
Local Display Mode: switch to the local display mode.
Real-World Display Mode: switch to the real-world display mode.
Duplication On/Off: If Duplication is selected, the cell value of the current

cell is copied to all cells over which the grid cursor passes. Duplication is on,
when the button is displayed as pressed.
Layer Copy On/Off: If Layer Copy is selected, moving to another layer will
copy the zones and cell values of the current layer to the new one. Layer Copy is
on, when the button is displayed as pressed.
3.2.3 Grid Editor
The first steps in modeling are: (1) define the goal of the simulation; (2) select a
computer code (here: SHEMAT); (3) collect the required data; (4) develop a con-
ceptual model of the system; (5) define the spatial discretization of the model do-
main.
In the block-centered finite difference method an aquifer system is represented
by a discretized domain consisting of an array of nodes and associated finite dif-
ference blocks (cells). Fig. 3.1 shows a spatial discretization of an aquifer system
with a mesh of cells and nodes at which all field variables are calculated, such as
hydraulic head, temperature, concentration, porosity, and permeability. The nodal
grid forms the basis of the numerical model. One or more model layers can repre-
sent stratigraphic units. In SHEMAT, all cells in a layer share a common constant
thickness. Similarly, all cells in a column or row share a uniform width. However,
these constant values may vary from column to column, row to row, and layer to
layer. Cells are addressed in index notation [I, J, K] in respect to column, row, and
layer numbers, respectively. For example, the address of the cell located in the 2nd
column, 6th row, and 15t layer is [2, 6, 1]. Please note, that the node numbering
convention used in PS deviates from that in SHEMAT (see section 2.2.1) Users of
the package SHEMATIPS need not be concerned with these details, however, as
both conventions are being made compatible internally.
Columns (I)
234567891011 1213
1
2
Layers (K)
3
4
5
Fig. 3.1. Spatial discretization of an aquifer system and notation of cells
To generate or modify a model grid, choose Grid>Mesh Size .... If a grid does
not yet exist, a Model Dimension dialog box (Fig. 3.2) will ask you to specify the
number of layers and the numbers and widths of columns and rows of the model
grid and the orientation of your model layers (horizontal or vertical). Alterna-
tively, a vertical cross-section in cylindrical coordinates can be selected. After
these selections have been confirmed by clicking the OK button, the Grid Editor
displays a worksheet with a plan view of the model grid (Fig. 3.3). Using the En-
vironment Options dialog box, you can adjust the coordinate system, size of the
worksheet, and position of the model grid to the real-world coordinates of your
study site. By default, the origin of the coordinate system is the lower left comer
of the worksheet, and the size of the worksheet is twice that of the model grid.
IIilModel DimenSion ~,
Model Development - - - - - . . ,
r. Horizontal r Vertical r Cylindrical
r L_ .
~ umber: I~
OK
Cancel
~
oIumnsa
Numbe!: 130
Help
Size Iml: 1100
Rows ~;:::::===l
Number: 130
Size Iml: 1100
Fig. 3.2. The Model Dimension dialog box
Worksheet
Grid cursor
Position of mouse cursor [x,Y]

Position of grid cursor [J,I]
Refinement of row I
Refinement of column J
Width of row I
Width of column J
Fig. 3.3. The Grid Editor

The first time you use the Grid Editor, you can insert or delete columns or
rows (see below). After leaving the Grid Editor and saving the grid, you cannot
anymore insert or delete individual columns or rows, but still subsequently refine
the existing model grid by calling the Grid Editor again. At each call, you may
change the size of any column or row.
In grid refinement, all model parameters are conserved. For instance, if a cell
containing a pumping well is divided into four cells, all four new cells will again
contain wells, and the sum of their pumping rates will be equal to that of the pre-
vious single well.
Changing the width of a column or row
1. Click on the Assign Value button. The grid cursor will appear only if the
Assign Value button is pressed. You don't need to click this button if it is al-
ready displayed as pressed.
2. Move the grid cursor to the desired cell using the arrow keys or by clicking the
cursor onto the desired position. The widths of the current column and row are
displayed on the status bar.
3. Press the right mouse button once; the Grid Editor will pop up the Size of Col-
umn and Row dialog box (Fig. 3.4).
4. Type the new values into the dialog box and click OK.
Inserting or deleting columns or rows
Inserting or deleting columns or rows is possible only at the very first use of the
Grid Editor, as long as clicking OK has not saved the model dimensions.
1. Click on the Assign Value button.

cursor on the desired position.
3. Hold down the Ctrl-key and press the up or right arrow key to insert a row or
a column; press the down or left arrow key to delete the current row or column.
Refining a column or row
Columns or rows can be refined only after the grid has been saved at least once.
1. Click on the Assign Value button.

cursor on the desired position.
3. Hold down the Ctrt-key and press the up or right arrow key to refine a row or
a column; press the down or left arrow key to remove the refinement. The re-
finements of a column or a row are shown on the status bar.
li!~5iZe of Column and Row

Size - - - - - - - - - - , r-----...,.
Column:
OK
Row: 1100 Cancel
Refinement - - - - - - - - - , Help
Column: ._ _ _ _..J
Row:
Layer:
Number of Columns = 30
Number of Rows =30
Current Position (Column. Row) = (23. 9)
Fig. 3.4. The Size of Column and Row dialog box
3.2.4 Data Editor
The Data Editor is used to assign parameter values to the model cells. To start the
Data Editor, select a corresponding item from the Grid, Flow, Heat, Transport,
or Reaction menus. For example, for assigning initial temperature to model cells,
select Initial Temperature from the Heat menu. When the Data Editor is active,
it shows a plan view of the first model layer. You can navigate between layers by
pressing the PgDn or PgUp keys; alternatively, you can click on the Current
Layer edit field in the tool bar, type the new layer number, and press Enter.
The Data Editor provides two display modes - Local and Real-World, and
two input methods - Cell-by-Cell Input and Zonal Input.
In the Local display mode, the display is zoomed to the model grid as shown in
Fig. 3.5. In the Real-World display mode, the entire worksheet is displayed as
shown in Fig. 3.6. Similar to the Grid Editor, you can adjust the coordinate sys-
tem, the worksheet size, and the position or the model grid to the real-world coor-
dinates of your site using the Environment Options dialog box. Regardless of the
choice of the display modes, the mouse position ([x, y] in the status bar) is always
displayed in real-world coordinates.
value associated with cell [J,I,K]

position of the mouse cursor (In real world [x,Y] coordinates)
position of the grid cursor (in cell indices (J,I,K))
period number, if current data is time-dependent
""';hl-o;;;;;n.r;-!-r- = =I--,""' ..."" ........ Icurrent parameter
Fig. 3.5. The Data Editor (local display mode)
_ x
Worksheet
Fig. 3.6. The Data Editor (real-world display mode)

Input Methods
To activate the Cell-by-Cell input method, click on the ~ button or choose Op-
tions>Input Method>Cell-by-Cell.
To assign a new value to a cell:
1. Click on the Assign Value EI

button; you don't need to click this button if it is
already displayed as pressed.
cursor on the cell. The value of the current cell will be shown in the status bar.
3. Press the right mouse button once. The Data Editor shows a dialog box.
4. Type the new value into the dialog box, and click OK.
To check or modify a cell value:
1. Double-click a cell; the Data Editor will highlight cells with identical values.
2. Hold down the Shift key and press the left mouse button to open a Cell Infor-
mation dialog box (Fig. 3.7) for checking (not editing) the user-specified data
of the cell under the grid cursor.
3. Hold down the Ctrl-key and press the left mouse button to open a Search and
Modify Cell Values dialog box (Fig. 3.8). This allows displaying all cells
whose value falls within the Search Range (to be specified). Cell values can be
easily modified using the specified Value and the Options selected. For exam-
ple, if Add is used, the user-specified value will be added to the current cell
value. The Parameter drop-down menu shows the available parameters. Select
the parameter to which the subsequent Search and Modify operation applies.
i Cell InformatIOn .;;

Cell position: [62. 77)
Initial Head: 1500 Fluid: I

Initial Temperature:I 58 Tracer: I 0
Property Zone: I Flow Boundary: I
Permeability: I 5.4E-13 Thermal Boundary: I
Effective poros~y: I .239 Transport Boundary: I
Fig. 3.7. The Cell Information dialog box
The Zonal Input method allows assigning parameter values to zones of several
cells. To activate this method, click on the button or choose Input
Method>Zones from the Options menu.
Paramelef:
[Search. Range=] ~rrrOPtion' J

Replace OK
Min.: 11500 Add
Cancel
Ma><.:11500 Multiply
r. DIsplay Only Help
Fig. 3.8. The Search and Modify Cell Values dialog box
To draw a zone:
1. Click on the Assign Value G button; you don't need to click this button ifit is
2. Click the cursor on a desired position to anchor one end of a line.
3. Move the cursor to another position, then press the left mouse button again.
4. Repeat steps 2 and 3 until the zone is closed or press the right mouse button to
abort.
To delete a zone:
1. Click on the Assign Value G button; you don't need to click this button if it is
2. Move the cursor into a zone. The boundary of the zone will be highlighted. The
value(s) of the current zone will be shown on the status bar.
3. Press the Del key.
To assign a new value to a zone:
1. Click on the Assign Value G button; you don't need to click this button ifit is
2. Move the cursor into a zone. The boundary of the zone will be highlighted. The
value(s) of the current zone will be shown on the status bar.
3. Press the right mouse button once. The Data Editor displays a dialog box.
4. Type the new value into the dialog box, then click OK to assign the new value
to the cells in the zone.
Note that PS always uses cell data for computations. Thus, if you omit to assign
the zone data to the grid cells, the previous cell values will still be in use.
To modify a zone:
1. You may shift a node of a zone by pointing the mouse cursor at the node and
pressing down the left mouse button while moving the mouse.
2. In case of several zones, some may intersect or even overlay others. If you
move the mouse cursor into a covered zone, the boundary of this zone will not
be highlighted. In this case, move the mouse cursor into this zone, hold down
the Ctrl-key and press the left mouse button once. The Data Editor will then
rearrange the order of the zones and the "hidden" zone will be accessible.
Time Dependent Data
Up to now Well is the only parameter for which time dependent rates can be
specified. In case of more than one stress period, a Time Dependent Data dialog
box appears after clicking on the Leave Editor button. This dialog box allows
specifying model data for transient simulations:
1. You can edit model data for a particular stress period by selecting a period in
the table and clicking on the Edit Data button. After model data have been
specified for a given stress period, the Data flag in the corresponding row is
checked.
2. You may click on the Use flag to check or uncheck it. If the Use flag is
checked, the data of the corresponding stress period will be used for the flow
simulation. If the Use flag is not checked, the data of the previous stress period
will be used. The Use flag of a stress period is automatically deactivated if the
corresponding model data are not available.
3. Use Copy Data, to copy model data from one stress period to another.
~ Trme Dependent Data '. ~

Ta edit the model data I", a spec~ic stress period. select a period
from the table below then press ''Edit Data".
Period Data Use Edit Data

~ 1 181 181
2 181 181 Copy Data
3 181 0
4 181 181 Leave Editor
Cancel
Help
Fig. 3.9. The Time Dependent Data dialog box
Fig. 3.9 shows an example in which time dependent data are specified for stress
periods 1, 2, 3, and 4. The data specified for the first two periods will be used
throughout the first three periods. The data for the third period will not be used
because the Use flag is unchecked for the third period. The data for the fourth pe-
riod will be used for the rest of the simulation.
3.2.5 Value
The Value menu appears only in the Data Editor.
Array...
Use the Browse Array dialog box (Fig. 3.10) to examine cell values. The spread-
sheet displays a series of columns and rows, which correspond to the columns and
rows of the finite difference grid. The cell data are shown in the spreadsheet. The
Column Width drop-down menu is used to change the display width of the col-
umns of the spreadsheet. You may edit the cell data within the Browse Array dia-
log box. You may also assign a value to a group of cells by using the mouse to
mark the cells and then enter the desired value.
You may save the cell data by clicking the Save... button and specifYing the file
name and the file type in a Save Array As ... dialog box. There are four file types,
ASCII array (wrap form), ASCII array, Surfer® files (local coordinates) and
Surfer® files (real-world coordinates). An ASCII array file may be loaded into the
spreadsheet at a later time. The ASCII array file has three columns containing the
(x, y) coordinates and the value of each cell. If the file type is Surfer® files, the
origin of the coordinate system for saving the file is set at the lower-left comer of
the model grid. If the file type is Surfer® files (real-world), the real-world coordi-
nates of each cell will be saved. The real-world coordinate system is defined by
Options>Environment.
To load an ASCII array or a Surfer® GRD-file: Click on the Load... button. The
Load Array dialog box appears (Fig. 3.11). Click on and select a file type (i.e.,
ASCII array or Surfer® GRD) and a file from an Open File dialog box.
Note that Surfer® GRD-files assume evenly spaced grids. In case ofirregu-
larly spaced grids you may use the Field Interpolator to interpolate results
to an evenly spaced grid.
SpecifY the starting position. As shown in Fig. 3.12, the starting position indi-
cates the column and row at which an array will be loaded. Numbers of rows and
columns of the loaded array need not be identical to those of the finite difference
grid. This allows replacing only part of the cell data by the array. For example, the
Field Generator might be used to generate an array of heterogeneous data from a
statistical simulation and load it into a sub-region of the grid.
Before a loaded matrix is inserted into the spreadsheet, its values will be modi-
fied according to the option specified. Select one the following Options:
Replace: Spreadsheet cell data are replaced by those of the ASCII matrix.
Add: Spreadsheet cell data are added to those of the ASCII matrix.
Subtract: Spreadsheet cell data are subtracted from those ofthe ASCII matrix.
Multiply: Spreadsheet cell data are multiplied by those of the ASCII matrix.
Divide: Spreadsheet cell data are divided by those of the ASCII matrix. In case
of a zero cell value in the ASCII matrix, the corresponding spreadsheet cell
value remains unaltered.
,=. Browse Array ~~ ~

Parameter: Column Width:
1Temperature ::oJ 114 3
~:
12 13 14 15 16
58
..
1 58 58 58 58
2.J58 58 58 58 58 58
2.J58 58 58 58 58 58
~58 58 58 58 58 58
2...J58 58 58 58 58 58
.£J58 58 58 58 58 58
2..J58 58 58 58 58 58
~58 58 58 58 58 58
~58 58 58 58 58 58
J.QJ58 58 58 58 58 58
J..!.J 58 58 58 58 58 58
JlJ58 58 58 58 58 58
J.lJ58 58 58 58 58 58
J.!J58 58 58 58 58
•
11; II;Q I;Q I;Q I;Q I;Q
1l::::L.:~~:~;::;: :::i1 Save... OK Cancel Help
Fig. 3.10. The Browse Array dialog box
to load Array ,'1

File: C:\Data\ Temperature.dat
Start Position - - - - - - - , Options
Column (J ): Row ( I ) : r. Replace OK
11 11 r Add Cancel
Maximum Numbers: r Subtract
Column= 216; Row= 104 r Multiply Help
r Divide
Fig. 3.11. The Load Array dialog box

~- Starting position
finite difference grid
Fig. 3.12. The starting position of a loaded ASCII array
Reset Array...
Using Reset Array... a new value can be specified in the Reset Array dialog box.
The new value will be assigned to all finite difference cells of the current layer.
Zones
The Zones menu allows saving or loading the zones into or from a Zone file. All
zones in the layer being edited can be deleted by selecting Zones Delete All. Us-
ing Zone files, you can transfer zonal information between parameters or between
models with different grid configuration.
Points
The Points menu appears only when using the Digitizer (main menu) to digitize,
shift, or delete points, and to assign values to each of these points. The Points
menu allows deleting all digitized points or saving or loading the points into or
from an XYZ file.
Search and Modify...
Use the Search and Modify dialog box (Fig. 3.13), to modify automatically part
of the cell data or to create solid fill plots based on the cell data. The items of the
dialog box are described below:
Trace Table: You define a search range and its attributes in an active row of
the table. A row is active when the Active flag is checked. The search range is
given by the minimum (lower limit) and the maximum (upper limit). The color in
the Color column will be assigned to those finite-difference cells with values
within this range.
You can assign regularly spaced search ranges to all active rows by clicking on
one of the headers Minimum or Maximum, and then enter a minimum and a maxi-
mum value into the Search Level dialog box.
The colors can be set automatically for a gradual change from one color to an-
other. For this, click on the header Color of the table and assign a minimum color
and a maximum color into the Color Spectrum dialog box. To select individual
colors, click on the colored cell (a ~ button appears), then on the ~ button, and
select a color from a Color dialog box.
According to the user-specified value (in the Value column) and the operation
option (in the Options column), you can easily modify cell values. The available
options are listed below:
- Display Only: No operation other than display.
- Replace: The cell values are replaced by the user-specified value.
- Add: The user-specified value is added to the cell values.
- Multiply: The cell values are multiplied by the user-specified value.
Ignore Inactive Cells: If checked, the Search and Modify operation will only
be applied to active cells.
Maps ... : You may display background maps (DXF, Line Map, or geo-
referenced raster graphics) by using the Maps Option dialog box.
Save... and Load ... : The entries in the Trace Table can be saved or loaded in
trace files.
• . Search And Modify , 'L'

Parameter: Iinitial Hydraulic Heads :.::1 P' Ignore Inactive Cells
Maps.. , I Load ... OK Cancel Help
Fig. 3.13. The Search and ModifY dialog box

3.2.6 Options
There are four menu items in the Options menu: Maps, Environment, Display
Mode, and Input Method. The use of the menu items Maps and Environment is
described below; refer to chapter 3.2.4, Data Editor, for a description of how to
use the menu items Display Mode and Input Method.
Maps ...
The Maps Options dialog box (Fig. 3.14) allows displaying up to five background
DXF-maps, three line maps and one geo-referenced raster (bitmap) graphic. The
options in this dialog box are grouped under two tabs - Vector Graphics and
Raster Graphics:
Vector Graphics: A DXF-file contains data, which describe in detail various
CAD entities. An entity is a line or symbol placed on a drawing by the CAD sys-
tem. PS supports the following entities: LINE, POLYLINE, POINT, ARC,
SOLID, CIRCLE and TEXT. All other entities will be ignored. There is no maxi-
mum for the number of entities. A Line Map consists of a series of polylines. Each
polyline is defined by a header line and a series of coordinate pairs.
To import a DXF-map or a Line map
I. Select the Vector Graphics tab.
2. Click on any of the DXF File or Line Map File edit fields with the right mouse
button, and select a file from a Map Files dialog box.
3. If necessary, use a scale factor to enlarge or reduce the display size of the map.
Then use the values in X and Y to shift the scaled map to the desired position.
For details, see Scaling a vector graphic below.
4. Click on the colored button in the front of the edit field and select a color for
the DXF-map from a Color dialog box. The color will be assigned to a DXF-
graphics entity only if the entity's color is not yet defined in the DXF file. A
line map will always use the selected color.
5. Check the check box next to the edit field. The map will be displayed only if
the box is checked.
Scaling a vector graphic: X and Y should be 0 and Scale should be 1, if a DXF
file is generated for PS. Because of different length units, DXF files created by
some drawing or CAD software cannot be imported into PS without modifying the
scale factor and the X, Y values. If these values are incorrect, a DXF-map will be
displayed too small, too large, or outside the worksheet. In this case, use the Envi-
ronment Options dialog box to define a worksheet of sufficient size to display
the map within this worksheet. Then, check the units on the imported map by
moving the mouse within the map and check X and Y coordinates displayed in the
status bar. Choose two points whose real-world distance is known and check their
current distance according to their coordinates shown in the status bar. If this dis-
tance is incorrect, compute an appropriate scale factor and import the map again.
After establishing the correct scale factor the scaled DXF-map can be moved to
the desired position by selecting appropriate values for X and Y. This procedure of
how the use X, Y, and the scale factor for scaling and shifting a map is illustrated
in Fig. 3.15 for a triangle.
Raster Graphics: Raster graphics saved in Windows Bitmap (* .bmp) or JPEG
(* .jpg) formats can be imported and geo-referenced.
To import a raster graphic
1. Click on the Raster Graphics tab.
2. Click on the open file button. and select a file from a Raster Graphics dia-
log box.
The map is displayed in the Maps Options dialog box (Fig. 3.16), and its size
can be enlarged or reduced:
- To zoom in, hold down the Shift-key and click on the map with the left mouse
button.
- To zoom out, hold down the Ctrl-key and click on the map with the right
mouse button.
- To display the entire map, hold down the Alt-key and click on the map with
the left mouse button.
- To move a part of the image to the center of the display, simply click on the de-
sired position with the left mouse button.
To set geo-reference points:
1. Enter the (x, y) coordinates into the corresponding Point 1 or Point 2 edit fields.
Please note that the two geo-reference points must not lie on a vertical or hori-
zontalline.
2. Click on the Set buttons for Point I and Point 2. The mouse cursor turns into
crosshairs.
3. Place the crosshairs at a point with known (x, y) real-world coordinates and
click on the left mouse button.
4. Repeat steps 2 and 3 for the second reference point.
I~ Maps Options :"
Vector Graphics I Raster Graphics I

DXF File
Filename X Y Factor
p I c:\Data\Map. d~f 10 10 11
rl 10 10 11
rl 10 10 11
rl 10 10 11
.-J r I 10 10 11
Line Map File
Filename X Y Factor
.-Jr I 10 10 11
. rl 10 10 11
rl 10 10 11
Click the right mouse button on the filename fields to select files
OK Cancel Help
Fig. 3.14. The Maps Options dialog box
Y Y
____________________-+X
x
triangle before scaling and triangle after scaling and shifting
shifting by a scale factor sand
displacements X and Y, respectively
Fig. 3.15. Scaling a vector graphic

,~ Maps OptIOns ~
VectOI GIaphics Rastel Graphics I

Fiename: Ic:\temp\hamburg.jpg
lr~' ,.1 1
Point~2~===:-----;-]
r
Rash~1
X= 13000 5 et I
y=r::"lo---- --=:J . y= --=:J
G,aphic
Visible 13000
Ir:::::::::~:~:: : : : :11 Cancel Help
Fig. 3.16. Importing a geo-referenced raster map
Environment...
The Environment Options dialog box allows configuring the coordinate system
and modifying the appearance of the model grid. Available settings are grouped
under three tabs: Appearance, Coordinate System, and Contours. Checking the
box Display zones in the Cell-by-Cell mode forces PS to display the user-
specified zones in the Cell-by-Cell input mode.
Appearance (Fig. 3.17) allows changing the visibility and display color of each
specified component. A component is visible if the corresponding Visibility box is
checked. To select a new color, click on the colored cell, then click on the button,
and select a color from a Color dialog box.
Coordinate System is used to define the size and location of the area of inter-
est (the worksheet) and to define the location and orientation of the model grid
(Fig. 3.18).
As illustrated in, the worksheet is a window to the real-world. Your model grid
is placed onto the worksheet. Size and location of the worksheet are defined by
specifying the (real-world) coordinates of its lower-left and upper-right comers;
i.e., by the coordinates (X], Y 1) and (X2' Y2) as shown in and Fig. 3.19. The loca-
tion and orientation of the model grid are defined by the coordinates (Xo, Yo) of its
upper-left comer, and an azimuth (in degrees), subtended counterclockwise by the
positive x-directions of the real-world and the model grid.
Contours: The Data Editor displays contours based on the cell data. The Con-
tours table (Fig. 3.20) allows controlling the levels, labels and colors of the dis-
played contours. Checking the following boxes results in the effects described be-
low:
Visible: Contours are visible.
Display contour lines: Contour lines (and labels) are displayed.
Fill contours: The space between contour lines is filled using the color defined
in the Contour Level Table.
Orient label uphill: The top and base of contour labels point uphill and down-
hill, respectively.
Ignore inactive cells: Data of inactive cells will be disregarded for contouring.
Parameter: Select the quantity to be contoured from this pull-down menu.
Contour level table: You may click on each cell of the table and modity individ-
ual values or you may click on the header button of each column of the table to set
a uniform value for all cells of the column.
- Level: To produce contours on regular intervals, click on the header of this col-
umn. A Contour Levels dialog box allows specitying the contour range and in-
terval. By default, this dialog box displays the maximum and minimum values
of the current layer. After having confirmed changes by clicking on OK, the
contour levels in the table are updated accordingly.
Line and Fill: Defines contour line color and fill color between two contour
lines. Clicking on one of the headers prompts the Color Spectrum dialog box
(Fig. 3.21) for defining contour colors corresponding to a gradual change from
a minimum to a maximum color. To change the minimum or maximum color,
simply click on the button, select a color from a Color dialog box, and confirm
by clicking on OK.
- Label: Use the Contour Labels dialog box (Fig. 3.22) to define the display
frequency of contour labels. Specity the first contour line to be labeled (First
labeled contour line), and how often contour lines are to be labeled (Labeled
line frequency). After confirming changes by clicking on OK, the table is up-
dated accordingly. You may also tum labels on or off individually by clicking
on the or off boxes, respectively.
- Label height specifies the label text size in the model's length unit meter.
- Label spacing specifies the distance between two contour labels size in the
model's length unit meter.
Label Format: The Label Format dialog box (Fig. 3.23) allows specitying the
format for the labels as follows:
- The Fixed option displays numbers at least one digit to the left and N digits to
the right of the decimal separator, where N is the value specified (Decimal dig-
its).
- The Exponential option displays numbers in scientific format and E is inserted
between mantissa and exponent.
- Decimal digits determine the number of digits to the right of the decimal sepa-
rator. For example, if decimal digits = 2, the value 1241.2 will be displayed as
1241.20 for the fixed option or as 1.24 E+03 for the exponential option.
- Prefix is a text string to precede each label.
- Suffix is a text string to follow each label.
Restore Defaults: Clicking this button, PS sets the number of contour lines to 11
and uses the maximum and minimum values of the current layer as minimum and
maximum contour levels. The label height and spacing will be set to a hundredth
and a tenth of the diagonal length of the entire model area, respectively.
Load and Save: Load or save the settings of the current contour level table from
or into a separate contour file, respectively .
• Environment Options
Appearance I Coordinate System I Contours I
r Display zones in the cell·by·cell mode

Cancel Help
Fig. 3.17. The Appearance tab of the Environment Option dialog box
Fig. 3.1S. Defining the location and orientation of the worksheet and model grid
• Environment Options ~,~
Appearance Coordinate System 1Contours 1

Grid POSition ~ Worksheet I Coordinate S,ste18
Xo= 0I [><2. Y2
Yo= 11500
A= lo
Worksheet Size
xl· lo
Yl ·l o
X2= 13000 (A-Rotation angle in degree)
Y2·1 3000
,..,r- txt Yl)
r 0 i sploy zones in the cell-by-cel mode

I[~~gK J Cancel Help
Fig. 3.19. The Coordinate System tab of the Environment Options dialog box
• Environment Options ).,
Aopearance I Coordi'late System Contours I

P VisiJIe P Display contour lines r Fil contours
P Orient labels uphill P Ignore inactive eels
Parameter: "'IT,-emper--at-
... -e---------------3---r
·
r Display zones III the ceI-by-cei mode

1c.: :"qC JI Cancel Help
Fig. 3.20. The Contours tab of the Environment Options dialog box
Ii ! . Color Spectrum
II 11
OK Cancel Help
Fig. 3.21. The Color Spectrum dialog box
[;jContour Labels
Fist labeled contour line: I~
Labeled line frequency: I'

OK Cancel I
Fig. 3.22. The Contour Labels dialog box
. Label Format '
r Fi>eed r.~
Decimal digits: 12
Preli>r:'--I- - -,
Self",: 1
OK Cancel I
Fig. 3.23. The Label Format dialog box
3.3 Menu System
3.3.1 File
New Model...
Select New Model to create a new model. The New Model dialog box allows
specifYing a filename for the new model on any available folder or drive. A PS
model requires the file extension ".psl". File names with up to 36 characters can
be used. It is good practice to save every model in a separate folder to store the
model and its output data. This permits to run several models simultaneously
(multitasking).
Open Model...
Use Open Model to load an existing PS or PM5 (Processing MODFLOW 5)

model. Once a model is opened, PS displays the file name of the model on the title
bar.
Save As...
Use Save As, to save your model under a different name. You can also save a
Processing MODFLOW 5.0 file (PM5) as a PS file (PSI).
Set File Manager Path ...
A File Manager Path can be specified. This path is used every time an open or
browse dialog box opens.
Model Information ...
A Model Information dialog box provides brief information about your model.
You can input a simulation title in the dialog box. The maximum length of the
simulation title is 132 characters, starting with the keywords "horizontal", "verti-
cal", or "cylindrical". The keywords are set by the program automatically depend-
ing on the user-defined model grid. The Model Information can also be printed.
Save Plot As...
Use Save Plot As to export the content of the worksheet into graphics files (Fig.
3.24). Three graphics formats are available: Drawing Interchange File (DXF),
Hewlett-Packard Graphics Language (HP-GL) and Windows Bitmap (BMP). DXF
is a fairly standard format developed by Autodesk Inc. 2 for data exchange between
CAD systems. HP-GL is a two-letter mnemonic graphics language developed by
Hewlett-Packard. Most graphics- or word-processing software as well as graphics
output devices could process these graphics formats.
To save a plot, use the Format drop-down menu to select a graphics format.
Then, enter a filename into the File edit field, or click on [!] and select a file
from the dialog box, and confirm by clicking on OK. Note that for the real-world
display mode only the BMP-format can be used .
. . Save Plot As ~~
Format:
JIMW@"I!§!iI=IIIN
Fie:
c:\dokumente und einstellungen\administrator\eigene dat ~ I
OK Cancel Help I
Fig. 3.24. The Save Plot As dialog box
Import Mode/...
Old SHEMAT input (* .nml) and output (* .nlo) files can be imported, and PS gen-
erates a complete model from these files.
Print Plot...
This menu item is only activated in the Data Editor. Selecting this item prompts a
Print Plot dialog box with a preview window. The options are:
- Use full page: The plot is scaled to fit the paper, conserving the original aspect
ratio.
Center on page: The plot is placed in the center of the page.
Image Size (millimeters): Specify the width and height of the printed image in
millimeters.
Margins (millimeters): Specify the left and top margins of the image in milli-
meters.
2 AutoCAD is a registered trademark of Autodesk Inc.

- Printer: A Printer dialog box allows selecting an installed printer and specify-
ing the print quality, the paper size, source, orientation, and other print parame-
ters.
- Print: Print the plot shown in the preview window.
- Close: Close the Print Plot dialog box without printing.
3.3.2 Grid
Mesh Size...
Allows generating or modifying a model grid. See Grid Editor. You have to se-
lect whether you want to perform the simulation in vertical or horizontal direction
or if you want to generate a cylindrical model. After leaving the Grid Editor the
selection of the direction of your model layers is fixed and cannot be changed
anymore.
Layer Type ... / Cross-section Options...
Select Layer Type or Cross-section Options to open the Layer (horizontal

model) or Cross-section (vertical model) Options dialog box. Fig. 3.25 shows the
dialog box and its elements.
The layer types are:
- Type 0, a confined layer for flow.
- Type 1, an unconfined layer for flow.
~ Layer Optoons
Layer Type Thickness [ •

1 0:Confined 13
2 0 :Confined 10
3 0 :Confined 35
4 0 : Co
nfined 35
5 0 :Confined 40
6 0 :Confined 40
Fig. 3.25. The Layer Options dialog box

Additionally, the thickness of the different layers has to be defined. Note that at
present only constant layer thicknesses are permissible. If you are using a PM5 file
with varying layer thickness, the mean value is calculated and applied to all cells
of the layer.
Cross-sections of vertical models are treated as confined aquifers by default and
there is no choice in this respect. Only the thickness of the cross-section needs to
be defined.
For vertical cross-sections in cylindrical symmetry, the Layer Type / Cross-
section Options dialog box is disabled, because there is only one vertical layer of
cylindrical symmetry.
Property Zones
Definition of constant property zones. As default value 1 is assigned to all cells.

You can define 15 different zones in total. The property zone distribution is used
for fluid flow, heat and species transport properties as well as chemical rock prop-
erties. You can also choose to adapt several properties (like e.g. porosity or per-
meability) individually, which means independent from the property zones.
3.3.3 Type
Settings ...
Select the kind of simulation to perform in the Definition of Simulation Type

dialog box (Fig. 3.26) by checking one or more of the following boxes:
Groundwater Flow
Heat Transport
Species Transport
Chemical Reactions
For Groundwater Flow there is a choice between Simulated Flow and Pre-
scribed Flow. For Prescribed Flow you need to define or load a Darcy flow field
(vx, vy, vz).
For Heat and Species Transport a choice is required in respect to the numerical
treatment of the advection term in the transport equation:
- I1'in: The Il'in-flux-blending scheme (Clauser and Kiesner 1987) is a combina-
tion of a central differences and an upwind term in which the amount of up-
winding is controlled by the size of the local grid Peelet number. This way the
local strength of the advection term in the transport equation is accounted for
automatically. The resulting system of linear equations can be solved explicitly,
implicitly, or by a weighted combination of both using the "strongly implicit
procedure" (SIP) (Weinstein et al. 1969, Fletcher 1991). The Il'in scheme can
be used with explicit, implicit or a weighted combination of both time steps.
The case where an implicit and explicit time step are weighted equally is iden-
tical to the Crank-Nicolson scheme, known for its unconditional stability (in
contrast to explicit time steps) and its reduced numerical dispersion (in respect
to fully implicit time steps). For more information refer to the SHEMAT docu-
mentation (Chapter 2).
- Upwind: In the Upwind scheme the first and second derivatives are approxi-
mated by upwind differences. The truncation error of the second derivative is of
second order but the truncation error of the first derivative is of first order. The
disadvantage of this scheme is the amount of numerical dispersion introduced
by the truncation error. This scheme is effective for advection-dominated but
not too demanding problems. For more information refer to the SHEMAT
documentation (Chapter 2).
- Smolarkiewicz: The Smolarkiewicz method (Smolarkiewicz, 1983), combines
an initial upwind step with a second correction step, in which the analytically
determined amount of numerical dispersion of the initial step is subtracted. This
scheme can be used only with explicit time steps (for species or heat transport).
For more information refer to the SHEMAT documentation (Chapter 2).
Among the three schemes, only the Smolarkiewicz scheme performs well for ex-
tremely advection-dominated transport problems with steep gradients or fronts to
be preserved.
For Chemical Reactions there is a choice between calculating only the thermo-
dynamic equilibrium or additionally considering chemical reaction kinetics.
;' ''' Definition of Simulation Type
Check Characteristics for the SHEMAT Simulation
r;; GrOl.fldwater Flow

r FIowFieId
.. Simulated r Prescribed J
Advection AJgor~hm
r;; Heat Tr""sfer [
.. Ifin
r Smofarkiewicz
r Upwind
----
r;; Species Transport

[ IT:::~--
r Upwind
-----
Fig. 3.26. The Definition of Simulation Type dialog box

Coupling ...
In the Process Coupling dialog box (Fig. 3.27) select the processes to be coupled.
All processes involved, i.e. groundwater flow, heat transport, multi species trans-
port, and geochemical reactions can be coupled via (1) the dependence of the ma-
terial and thermodynamic properties on temperature, pressure and species concen-
trations, and (2) by solving simultaneously the flow and transport equations for
these quantities (compare 2.3.6 Process Coupling).
The first kind of coupling accounts for the
- dependence of the fluid properties density, heat capacity, thermal conductivity,
compressibility on temperature; this way free convection flow due to tempera-
ture gradients can be simulated;
- dependence of fluid density on the concentration of dissolved species; this way
density driven flow due to concentration gradients can be simulated;
- dependence of rock thermal properties on temperature (compare Eq. 2.28 and
section 2.2.4: Physical Properties);
- dependence of the chemical equilibrium on temperature and species concentra-
tion;
- dependence of the reaction kinetics on temperature;
- changes in porosity due to the precipitation and dissolution of minerals;
- fractal relationship between permeability and porosity.
The fractal model is based on the observation that the shape of the internal sur-
face of rock pores follows a self-similar rule. Thus the theory of fractals can be
applied. The fractal relationship between permeability k and porosity ~ was ex-
pressed by Pape et al. (1999) as a general three-term power series in porosity:
k=A~D[" +B~Df2 +C(lO~tf3, (3.1)
where the exponents D f , ), D f ,2, and D f, 3 depend on the fractal dimension of the in-
ternal surface of the pore space; generally, D f , 1=1. The coefficients A, B, and C, in
tum, need to be calibrated for each type of sedimentary basin or porosity change
due to chemical reactions. Eq (3.1) reflects the fact that in different porosity
ranges different processes are responsible for porosity and permeability changes.
In SHEMAT this is approximated by Eq. (3.2) and by defining different expo-
nents for the three porosity intervals 0 %-1 %, 1 %-10 %, and 10 %-100 %:
~ )D[,"
k = ko (~ ; n= 1, 2, 3 . (3.2)
Table 3.2 lists typical values for the fractal exponent of different types of sandstone. In Eq.
(3.2), (leo, <1>0) denote the initial values representing the same information as the coefficients
A, B, and C in Eq. (3.1).
Table 3.2. Values for the fractal exponents Dr, n (Eq, 3.2) for different types of reservoir
sandstones
Dr,n Rock Type

1 Common value for the 0 %-1 % porosity range in most sandstones
3 Clean sandstone with smooth equal sized grains e.g, quartz cemented
Fontainebleau Sandstone with a porosity ~ > 8 %
4.85 Sandstone cemented by anhydrite on a geological time scale
12 Result of sandstone core flooding laboratory experiment with dissolu-
tion and subsequent precipitation of anhydrite
The coupling is due to the fact that chemical reactions act as a source or sink in re-
spect to the transport of dissolved species. In SHEMAT this is approximated by
calculating subsequently the transport of dissolved species and then the change in
their concentrations due to mineral reactions between the reservoir rock and the
fl
reservoir fluid.
;'11, Process Coupling ..
Permeability· POIOSIty Couping-

r. Fractal Kozeny-Carman (Pope eI "I, 1999)
Coupi,g via temperature dependence
on (porosity 0 ·1"~ J1
'" Flow & Heat Trampart 012 (poros~y 1 ·1 o:t~ 1'2.5
'" Rock Thefmal Propertie•• I (temporal ...)
013 (porOSIty 10 ·100:t~ ~
AO:175O A1 : ~ A2 :1 (J,0025 (" Deposition on sphere. in rhorrbohedral

packing (W.. andWlie 1996)
Rock density [kg/m') : ~
r-o-o
Blake-Kozeny. packed coUnns and matrix acidizing
(" in hyaocarbon wei. (McCurne eI aI. 1979)
Coupling via C«lCeI'ltralion dependenc.
r Density. I (C«lCeI'ltration) (" Blake-Kozeny.: 101 mi>ctt.<. 01 K4efdspar. gibbsit• •

kaofinit• • and muscovit. (Lichtner 1996)
'" Flow & Chemicaf Reactions '" Kozeny-Stein: pr~ation 01 sica near
(Permeability· POIosity Coupling) , iiection wei (ftOl eI aI. 1987)
(" Malrix acidi2ing in imestone (Schechter and
Gdey 1969)
Fig. 3.27. The Process Coupling dialog box
Further, a number of well established k-~-relations from the literature are im-
plemented and can be selected as an alternative to the fractal relation (Eq. 3.1).
They are summarized in Zarrouk and or Sullivan (2001):
1. An equation of Weir and White (1996), for the deposition of spheres on a sur-
face in dense, rhombohedral packing; ~c is a critical porosity, below which the
permeability vanishes (Eq. 2.68).
2. The Blake-Kozeny equation (McCume et al. 1979) for flow in packed columns
and applied permeability changes due to matrix acidizing in hydrocarbon wells
(Eq.2.69).
3. The Blake-Kozeny equation modified by Lichtner (1996) for the dependence of

permeability on porosity in a mixture of potassium-feldspar, gibbsite, kaolinite
and muscovite (Eq. 2.70).
4. The Kozeny-Stein equation for the precipitation of silica in the vicinity of in-
jection wells (Itoi et al. 1987; Eq. 2.71).
5. The equation of Schechter and Gidley (1969) for permeability changes due to
matrix acidizing in hydrocarbon wells in limestone (Eq. 2.72).
Info/Result...
The Info/Result dialog box (Fig. 3.28) allows to specify the amount of informa-
tion displayed on the screen during a simulation and which additional result files
will be created. Interfaces for Surfer® and TecPlot® are available.
1~ Info I Results "
r Runtine In/OHnatioo Level Result Fie Formal
I r no run-time inform<llion Program Filename
r minirrum run-lime informal ion ~ Surfer <projeclname>.1.1

r limiled run-Irme informalion ~ TecPlol <projeclname>.plt
r. f"'-ili6:~J_iitE.iiii"i.ii<i.r.l r Thermal Prop. <projeclname>.Ihm
r on screen information (PC front-end)
Fig. 3.28. The Info/Results dialog box
3.3.4 Time
Stress Periods ...

Use the Time Parameters dialog box (Fig. 3.29) to specify temporal parameters,
including the length and number of stress periods, and the number of time steps.
The table in this dialog box contains the columns Period, Active, Length,
Time Step, Frequency, Temperature Shift. In SHEMAT, the total simulation
time may be composed of several stress periods which, in turn, are divided into
time steps. Check the Active flag to activate a stress period. For each stress pe-
riod, you can specify time dependent parameters; at present this applies only to
pumping rates and a constant temperature boundary condition. The length of the
stress periods and the number of time steps is relevant only for transient, not for
steady-state simulations. Monitoring Frequency specifies how often the results at
the monitoring points are saved. For instance, a monitoring frequency of 2 means
that the results at the monitoring points are saved every second time step. The time
dependent constant temperature boundary can be varied between stress periods us-
ing different values for Temperature Shift. The value specified in Temperature
Shift is added to the initial constant temperature specified for the top of the model
domain.
Simulation Time Unit: Select the basic time unit for the simulation from a
drop-down menu. Checking Auto Update Period length and selecting a new time
unit recalculates the period length to the chosen time unit.
Simulation Flow Type: Select steady-state or transient flow simulations from
the Simulation Flow Type group.
Save... and Load ... : Save or load the contents of the table into or from a time
parameter file.
~ TIme Parameters ~
Period Active Length Tine Steps MonitOfing Temperature
Fr c Shift
1 181 87 1588 10 0
2 181 19 347 10 0
3 181 11 201 10 0
4 181 6 110 10 0
5 181 4 73 10 0
6 181 8 146 10 0
7 181 10 183 10 0
8 181 10 183 10 0
Siaoulation Ti_ Unit S ....lation Flo .. T,pe

Iyears :::1 r Steady·State
P Auto Update Period Length r. Transient
Tetal Period Number = 8

Tetal Tine Steps = 2831
Tetal Simulation Time =1.55E+2years
LoarL I Save... I OK Cancel Help
Fig. 3.29. The Time Parameters dialog box
Solver Parameters ...
Three Solver Parameters need to be set in the Solver Parameter dialog box (Fig.
3.30):
Time weighting varies from 0-1, where 0 corresponds to fully explicit and 1
to fully implicit time steps; 0.5 corresponds to the Crank-Nicolson scheme and is
often a good initial choice.
Relaxation factor varies between 0 and [(1-1 )2+(J-l )2+(K-l )2]/3, where I is the
number of columns, J the number of rows, and K the number of layers. A relaxa-
tion factor of 1.0 corresponds to neither over- nor under-relaxation, a relaxation
factor < 1 to under-relaxation (faster convergence), a relaxation factor> 1 to over-
relaxation (slower convergence). The suggested range for the relaxation factor is
0-10. If your simulation diverges, try a larger relaxation factor.
Convergence limit is the maximum change, which is tolerated between two

time steps. When this limit is reached, no further iterations are performed for the
current time step.
Maximum Number of Iterations per time step limits the number of permis-
sible iterations .
.# Time weighting / Rela)(atlOn / Absolute convergencemterlon
Reia>ration in equation solve! I Convergence imit- - - - .
faster <factor <slower I absolute value
l
Flow
FIow
r.l
t~O----
r ItOE -04
[HeatI , , , , , , ,-:-I
, J
,,0
[Heatr.o=---
ItO
J
r Trampoit
o r Transpoo- - -1 [
TranSpoit
J
l """'"'' I _ 11.0 ItOE-06
------'
Maxirum Ntrnber of Iterations per time step 20000
Fig, 3.30. The Solver Parameter dialog box
Monitoring ...
Monitoring points can be specified in the Monitoring dialog box (Fig. 3.31).
Monitoring Point: The name of the point is given in Node Name; this name is
shown in the Data Editor. Check the Active flag to activate a monitoring point.
For a horizontal or vertical model development, the location is specified in X-
(easting) and Y- (northing) coordinates and a layer number or in X- (easting) and
z- (towards the top) coordinates and cross-section number, respectively.
Save, Load and Clear: Click on the Clear button to clear the monitoring table.
Using the buttons Save and Load, you can save or load the contents of tables into
or from a monitoring file from another project.
OK: Click on the OK button to save the current monitoring points for the cur-
rent project.
Note that rows can be inserted or deleted in the table by pressing the Ctrl+Ins or
Ctrl+Del key. SHEMAT accepts up to 100 different Monitoring Points.
,.,.,. POints of Momtorlng ~

Monitoring 1
No. Node Name Active X (easting) Y (northing) Z (Layer) A
71 71 0 3679.545 4327.074 1
72 72 0 3664.66 4306.002 1
73 73 0 3667.141 4291 .128 1
74 74 0 3894.138 4158.502 1
75 75 0 3986.55 4364.006 1
76 76 0 3614.795 4491 .238 1
77 77 0 3574.481 4534.001 1
78 78 0 3987.17 4491 .054 1
79 79 0 3999.574 4333.018 1
80 80 0 3840.8 4291 .128 6
81 Schi 181 5205.228 6714.568 12
82 v. 181 3409.616 6039.646 12
83 'Wen. 181 4478.225 5710.995 12
84 Hi. 181 1367.543 1896.019 12
85 85 0 0 0 1
86 as 0 0 0 1.
Save... Load... aear
OK Cancel Help
Fig. 3.31. The Points of Monitoring dialog box
3.3.5 Flow
Initial Hydraulic Heads
SHEMAT requires initial hydraulic heads at the beginning of a flow simulation.

The initial heads are first guesses in the iterative solution procedure. In some tran-
sient problems satisfactory solutions for the individual time steps may require ini-
tial heads specified reasonably close to the correct results.
At constant-head cells these initial hydraulic heads remain unaltered during the
flow simulation. Therefore, their values should be selected with special care. All
other initial heads can be set with more freedom.
For an unconfined layer (layer type I), the initial hydraulic head of a constant-
head cell must exceed the elevation of the cell bottom.
Note that SHEMAT performs all calculations in equivalent hydraulic heads.
The equivalent hydraulic head values refer to a reference density. Equivalent hy-
draulic head (ho) is defined as:
1 h
ho(z)=z+- fPr dz. (3.3)
Po z
Under the assumption that the fluid density remains constant in the depth inter-
val (h-z), this simplifies to:
In Eqs. (3.3) and (3.4), h is the elevation of the water table, Pf the fluid density,
Po the reference density and z the elevation above datum. The datum in SHEMAT
is always set to the bottom of the model.
Flow Boundaries
Different boundary conditions are identified by a number code. Choose between:

- 1, for an impermeable boundary (NFLO);
- 2, for cells with a specified flow into or out of the cell (FLO);
- -1, for constant-head cells (HEAD, marked in blue in the Grid Editor).
The default code for all cells is 1, which means impermeable boundaries for the
boundary cells and active cells for all inner cells. For constant-head cells, the ini-
tial hydraulic head remains unchanged during the simulation. The initial hydraulic
head is specified by choosing Initial Hydraulic Heads from the Flow menu. A
constant-head boundary exists whenever an aquifer is in direct hydraulic contact
with a river, a lake or a reservoir in which the water level is known. It is important
to know that a constant-head boundary corresponds to an unlimited source or sink
of water. In some situations, this may be unrealistic. Therefore, care must be taken
when using constant-head boundaries. If you want to define recharge/leakage
across a boundary you have to specifY flag 2 and adjust the value for the cells in
Flow>Flux.
Note that for internal cells number code "1" corresponds to an active cell.
Number codes "-1" and "2", however, have the same meaning for internal
and boundary cells.
Reference Density...
~ FlUId Reference DenSity
P Check to define refelence density
I 1217.29 [kglm'[
Fig. 3.32. The Fluid Reference Density dialog box

Check the Check to Define Reference Density flag for defining a reference den-
sity in kg m- 3 • The default value is 998 kg m- 3 (Fig. 3.32).
Initial Permeability / Porosity

In SHEMAT, data is assigned to cells usually by defining rock properties for the
different Property Zones. Fig. 3.33 shows the Fluid Flow Rock Properties dia-
log box where you can specity initial porosity and permeability as well as rock
compressibility. Anisotropic permeability is defined by the size of the three major
axes of the permeability tensor. At present, SHEMAT assumes the permeability
tensor to be aligned along the coordinate axes. The size of the two horizontal ma-
jor axes is defined by a factor relative to the size of the vertical major axis.
Note that SHEMAT uses the vertical permeability and the anisotropy fac-
tors to calculate the horizontal permeability.
SHEMAT uses a constant and uniform rock compressibility [Pa- 1] for all prop-
erty zones. However, for soils and unconsolidated rocks, the stress-strain relation-
ship is neither linear nor elastic. The soil compressibility is therefore not constant
but rather a function of the applied stress and also depends on the loading history.
Table 3.3 shows a selection of typical compressibilities for water and various
unconsolidated and consolidated rocks.
Table 3.3. Compressibilities of water and various rocks (Freeze and Cherry 1979)
Material Compressibility I Pa-' J

Clay 10-6 _ 10-8
Sand 10-7 _ 10-9
Gravel 10-8 _ 10- 10
Jointed Rock 10-8 _ 10- 10
Sound Rock 10-9 - 10-11
Water 4.4 X 10-10
~ FlUId Flow Ro[k PropertIes <,
Define Dermeabi~ty and Dorosity for adferent oroperty zones

Zone 1 Zone 2 Zone 3 Zone 4
~ Porosit~ [.J 0 .3 012
. 0.12 0.25
Permeabilit~ [m'1 2.7E·14 2.7E·14 2.7E·13 1E·12 1
Anisotrop~ x·Direction 1. 1. 2.0 2.0 1
Anisotrop~ ~·Direction 1. 1. 2.0 2.0 1
~ I I •
Rock Compressib~lity (valid for all available zones) [1/PaJ : 4.5E·10
Fig. 3.33. The Fluid Flow Rock Properties dialog box

Initial permeability and porosity can be specified via Property Zones

(Grid>Property Zones) or individually and independent ofthe property zones via
the Data Editor. When specifying permeability and porosity it is recommended
(1) to use Property Zones and (2) then modify these values individually. Initial
Permeability/Porosity>Defined by Property Zones overwrites the individually
defined properties, particularly when definition by property zones is used again af-
ter assigning properties individually. This is indicated by removed check marks.
Table 3.4. Porosities of different rock materials (Freeze and Cherry 1979)
Rock Type Porosity [-)

Unconsolidated Rocks
Gravel 0.25 - 0.40
Sand 0.25 - 0.50
Silt 0.35 - 0.50
Clay 0.40 - 0.70
Consolidated Rocks
Fractured basalt 0.05 - 0.50
Karst limestone 0.05 - 0.50
Sandstone 0.05 - 0.30
Limestone, dolomite 0.00 - 0.20
Shale 0.00 - 0.10
Fractured crystalline rock 0.00 - O.lO
Dense crystalline rock 0.00 - 0.05
Table 3.5. Permeabilities of different rocks (Freeze and Cherry 1979)
Rock Type Permeability [m 2)

Unconsolidated rocks
lO·7 _ lO-10
Gravel
Clean sand 10-9 _ 10- 13
Silty sand lOlO _ lO-14
Silt, loess lO-12 _ 10- 16
Glacial till 10- 13 _ lO-19

Unweathered marine clay lO-16 _ lO-19
Consolidated rocks
lO-16 _ lO-20
Shale
Unfractured metamorphic and igneous rocks lO-17 _ 10-20
Sandstone lO-13 _ lO-17

lO-13 _ lO-16
Limestone and dolomite
lO-11 _ lO-15
Fractured igneous and metamorphic rocks
Permeable basalt lO-9 _lO-14
Karst limestone lO·9 _ lO-13
(The Darcy is another unit commonly used for permeability: 1 Darcy::::; 10-12 m2).
Porosity: If the total volume V is divided into the volume of the solid portion Vs
and the volume of voids Vy, the porosity n is defined as n=VyN. The effective po-
rosity (with respect to flow through the medium) is usually smaller than the total
porosity, because part of the fluid in the pore space is (partially) immobile. This
112 Michael Kuhn and Wen-Hsing Chiang
may be due to dead-end pore channels or to adhesion, i.e., the attraction of mole-
cules in the fluid to the adjacent solid surface of the porous rock, such as in clay or
other finely texture rocks. Typical values for porosities are given in Table 3.4.
Permeability: Table 3.5 shows typical permeability ranges for different soil and
rock types. SHEMAT calculates hydraulic conductivity based on rock permeabil-
ity and temperature and pressure dependent fluid properties.
Prescribed Flow Field
If Prescribed Flow is checked in Type>Settings, the components (vx, vy, vz) of

the Darcy flow field have to be specified in the Data Editor. In this case no input
is required for flow boundaries, fluid recharge, and well parameters. Therefore
these items are dimmed in the corresponding menus.
Flux
A constant Flux can be specified across the Top/Bottom, Front/Back and

Left/Right boundaries. The values in [m S·I] are set in the Data Editor. SHEMAT
interprets these values as source terms.
Note, that for a recharge or leakage across a boundary the boundary condi-
tion's numerical code must be set equal to 2 (FLO).
Well
Injection or pumping wells are defined in the Data Editor using the Cell Value
dialog box (Fig. 3.34) to specifY:
- the Recharge Rate of the Well [m3 S-I]
- and the Temperature of Recharged Water [QC].
~ (ell Value .,
Recharge Rate of the Well [m 3/s[:

A
IIIiiD
Temperalure of Recharged Water re[:""12""-
0 ---
ICurrent Position [Column. Row) = [26. 26)
OK Cancel Help
Fig. 3.34. Cell Value dialog box
The injection or pumping rate of a well remains constant during a given stress
period and is independent of both the cell area and the head in the cell. SHEMAT
assumes that a well fully penetrates the entire cell. SHEMAT can also simulate
wells that penetrate more than one model layer. In this case, the injection or pump-
ing rate for each layer has to be specified. The total injection or pumping rate for a
multi-layer well is equal to the sum of the layer rates. The Temperature of Re-
charged Water has to be specified only when modeling flow and heat transport.
The Temperature of the Recharged Water and the Recharge Rate set in this
dialog box is identical to the Temperature and Recharge Rate set in Heat>Well.
Note that positive and negative rates apply to injection wells (shown in
blue in the Grid Editor) and pumping wells (shown in red), respectively.
3.3.6 Heat
Initial Temperatures
SHEMAT requires initial temperatures at the beginning of a heat transport simula-
tion. The initial temperatures are first guesses in the iterative solution procedure.
In some transient problems satisfactory solutions for the individual time steps may
require initial temperatures specified reasonably close to the correct results.
At constant-temperature cells these initial temperatures remain unaltered during
the heat transport simulation. Therefore, their values should be selected with spe-
cial care. All other initial temperatures can be set with more freedom.
Thermal Boundaries

- 1, for an insulated boundary (NFLO);
- 2, for cells with a specified heat flow into or out of the cell (WSD);
- -1, for constant-temperature cells (TEMP, shown in blue in the Grid Editor).
boundary cells and active cells for all inner cells. For constant-temperature cells,
the initial temperature remains unchanged throughout the simulation. The initial
temperature is specified by choosing Heat>Initial Temperature Field.
Note that code 1 for inner cells (not boundary cells) means an active cell.
Code -1 and 2 have the same meaning for inner and boundary cells.
Thermal Rock Properties ...

In SHEMAT, data is assigned to cells usually by defining rock properties for
the different Property Zones.
114 Michael Kiihn and Wen-Hsing Chiang
Fig. 3.35 shows the Thermal Flow Rock Properties dialog box where you can
specify thennal capacity (the product of specific heat capacity and density), heat
production rate, thennal conductivity, and anisotropy factors in x- and y-direction
relative to the vertical thennal conductivity (z direction). The thennal conductivity
anisotropy factors may differ from those specified for penneability.
Note that SHEMAT uses the vertical thennal conductivity and the anisot-
ropy factors to calculate the horizontal thennal conductivity.
Typical values for rock thennal conductivity are listed in Table 2.2. Table 3.6
presents additional values for thennal conductivity, specific heat capacity and
density for different soil and rock constituents. Fluid and rock thennal conductiv-
ity can be weighted according to either an arithmetic or geometric mean (see also
Chapter 2) according to the selection in the Thermal Rock Properties dialog box
(Fig. 3.35).
Table 3.6. Thermal rock properties of soil constituents (Tindall and Kunkel 1999)
Soil or Rock Thermal Conductivity Specific Heat Capacity Density

Constituent [Wm'!K'] [J kg'! K'] [kg m·3]
Mineral clay 2.9 800 2650
Quartz 8.8 800 2660
Soil organic matter 0.25 2500 1300
.. . Thermal Rock Properties . ,l

Define the Thermal Rock Properties for the different Property Zones
~
Property
.. Zone 1
1.575
Thermal Conductivity [W/(m K)) 2.5
Zone 2
2.3
2.0
Zone 3
2.3
2.0
Zone 4
2.06
2.9
Zo
2.0
2.9
Heat Production Rate [W/ml) O. O. O. O. O.
Anisotropy ~-Direction 1. 1. 1. 1. 1.
Anisotropy y-Direction 1. 1. 1. 1. 1.
~1 I ~
Weighting between fluid and rock thermal conductivity: r. linear r geometric
OK Load Help Clear Cancel
Fig. 3.35. The Thermal Rock Properties dialog box

Fluid Heat Production ...
For the fluid, too, a heat production rate can be defined in the Fluid Heat Produc-
tion dialog box (Fig. 3.36).
, " • • 'I
Entel a constant fluid heat production rate [W1m') OK

Cancel
Fig. 3.36. The Fluid Heat Production Rate dialog box
Constant Heat Flow ...
Use the Basal Heat Flow dialog box (Fig. 3.37) to define a constant value. Typi-
cal continental values range from about 0.02 - 0.12 W m-2 .
Basal Heat flow _'
Entel a constant heat flow [W1m') OK

Cancel
Fig. 3.37. The Basal Heat Flow dialog box
Well
Injection or pumping wells are defined in the Data Editor using the Cell Value
dialog box (Fig. 3.34) to specify:
- the Recharge Rate ofthe Well [m3 S-I];
- and the Temperature of Recharged Water [QC].
The injection or pumping rate of a well remains constant during a given stress
period and is independent of both the cell area and the head in the cell. SHEMAT
assumes that a well fully penetrates the entire cell. SHEMAT can also simulate
wells that penetrate more than one model layer. In this case, the injection or pump-
ing rate for each layer has to be specified. The total injection or pumping rate for a
multi-layer well is equal to the sum of the layer rates. The Temperature of Re-
charged Water has to be specified only when modeling flow and heat transport.
The Temperature of the Recharged Water and the Recharge Rate set in this
dialog box is identical to the Temperature and Recharge Rate set in Heat>Well.
Note that positive and negative rates apply to injection wells (shown in
blue in the Grid Editor) and pumping wells (shown in red), respectively.
3.3.7 Transport
Tracer...
PS can handle up to five different, chemically inert tracers. Check the active box
and set an initial tracer concentration here or define an individually distributed
tracer distribution in Initial Tracer Distribution. The Tracer dialog box is
shown in Fig. 3.38; ~c [(kg m- 3 density of solution)/(mmol tracer/L solution)] is
the influence factor of the different tracers on the density of the fluid, with
P =: Po + ~c c. (3.5)
Note that using Eq (3.5) requires checking Density = f (concentration) in

the Process Coupling dialog box (Fig. 3.27).
A value of ~c= 1 means that the fluid's density is influenced by the additional
weight of the tracer without altering the volume. A value of ~c > 1 means that the
density of the solution increases more than by the weight of the tracer alone; the
additional increase in density is due to a decrease in volume of the solution. A
value of ~c<l means that the density of the solution increases less than by the
weight of the tracer; this is due to a volume increase of the solution. A value of
~c=O means that the weight of the tracer does not influence the density of the fluid
(no coupling between transport and flow via concentration dependence). Table 3.7
shows typical values for the density influence factor ~c of different salts.
Table 3.7. Density influence factor ~c of different solutes

Tracer Density influence factor [kg mor i ]
NaCI (0-5000 mmol L- 1 at 20°C) 0.04
KCI (0-4000 mmol L- 1 at 20°C) 0.04
CaCh (0-2500 mmol L- 1 at 20°C) 0.08
MgCI2 (0-4000 mmol L- 1 at 20°C) 0.07
C Tracer :
T.ace. Active Concenllation [mmol/Ll BetaC '

[ka/moll
1 ~ 25 0.04
2 I!!I 10 0.08
3 0 0 0
4 0 0 0
5 0 0 0
OK Cancel I Help
• Density = Dens~y(T) + BetaC ' dela Concenhation
Fig. 3.38. The Tracer dialog box
Initial Concentrations
SHEMAT requires initial concentrations at the beginning of a species transport

simulation. The initial concentrations are first guesses in the iterative solution pro-
cedure. In some transient problems satisfactory solutions for the individual time
steps may require initial concentrations specified reasonably close to the correct
results.
At constant-concentration cells these initial concentrations remain unaltered
during the species transport simulation. Therefore, their values should be selected
with special care. All other initial concentrations can be set with more freedom.
You can define the initial tracer distribution either as the spatial distribution of
a tracer of constant concentration defined in the Tracer dialog box Fig. 3.38
(Transport>Initial Tracer Concentration>Constant Concentration), or by as-
signing individual concentrations to specific cells (Transport>Initial Tracer
Concentration>Variable Concentration).
Constant Concentration: To define the spatial distribution of up to five tracers in
the Data Editor, use the following number codes to identity the tracers in cells:
- 0 for no tracer
- 1-5 for up to active tracers.
Note that you have to identity tracers as active by checking the correspond-
ing checkbox box in the Tracer dialog box (Fig. 3.38).
Variable Concentration: Select a tracer, click edit, and define concentrations

[mmol L· I ] in appropriate cells.
Transport Boundaries

- 1, for an impermeable boundary (NFLO),
- -1, for constant-concentration cells (CONC, shown in orange in the Grid Edi-
tor).
boundary cells and active cells for all inner cells. For constant- concentration cells,
the initial concentration remains unchanged throughout the simulation. The initial
concentration is specified by choosing Transport>Initial Tracer Distribution.
Note that code 1 for inner cells (not boundary cells) means an active cell.
Code -1 has the same meaning for inner and boundary cells.
Dispersion / Diffusion...
Use the Transport Properties dialog Fig. 3.39 box to define homogeneous values
in the entire modeling domain for dispersivity [m] and effective diffusion coeffi-
cient [10- 8 m2 sol] for the transported species. Note that due to the 5- and seven-
point difference stencil implemented in SHEMAT in 2-D and 3-D, respectively,
longitudinal dispersion is equal to transverse dispersion.
Dispersion and diffusion across the model boundaries can be enabled or dis-
abled (default) via the check box.
Yau ..-d 10 specify !he folowing vUs wtich ale vafid for aI
ploperty zones (aspersion) eo wei eo ... assolved species
(rnoIec:UaI dIfusion coelficienl)
Dispersion Length (m]: 1.5
Molecular Dlfusion Coe/f. (10'S m'/st. 0.5
r Enable aspersion I dijfusion across boundaries
Fig. 3.39. The Transport Properties dialog box
Well
Injected Concentration(s) ... : In species transport it is possible to define the con-
centrations of the injected active tracers and, if reaction is simulated as well, of
chemical species (Fig. 3.40).
Available chemical species depend on the current data set and the selected spe-
cies in solution species (Reaction>Fluids Composition). Values have to be en-
tered in [mmol L- l]. Fig. 3.40 shows the active wells, their positions (column, row,
layer), and pumping rates. In this example the species are: H+, Ca2+, Mg2+, Na+,
K+, and cr. Ifno tracer or ion concentrations are specified, pure water will be in-
jected into the well.
Note that the concentration ofH+ (pH value) is in mmol L- 1; a pH-value of

7 corresponds to a concentration of 10-4 H+ mmol L- 1•
Re-inject Produced Water: Check this if SHEMAT is to re-inject the produced

water. The mean value of all solutes in the different, actively pumping production
wells is used for re-injection into the recharge wells. This is only important for
species transport. If Re-inject Produced Water is selected, the option Injected
Concentrations cannot be used.
~ Concentration of Injected SpeCies <~ ,
Const«lt species conc:_ation ImmolIlld.wing ~ CoItm'l Width:

IM~ 100 active species' 100 actove welsl
14 ::1
Well iii I k
Rate 1m'/sI
1st Peroo
H+ CA+2 MG+2 NA+ K+ Cl-
i 1 100 118 1 0 .02728 0.00144 359.1 95.66 4039 17.52 4943

2 137 54 1 ·0.0139 0 0 0 0 0 0
- 3 77 31 1 ·0.0139 0 0 0 0 0 0
-
.,, •
Fig. 3.40. The Concentration ofInjected Fluid dialog box
3.3.8 Reaction
Two data files are required to simulate chemical reactions. The first one,
PHRQPITZ.DAT, contains the thermodynamic data for the elements, aqueous
species, and minerals. The second one, PITZER.DAT, contains values for the in-
teraction parameters ofthe Pitzer equations, used for calculating the species activi-
ties. Using these data files makes it possible to apply the chemical reaction module
CHEMEQ to other reactions than presently intended without the need to change
the source code. This data base can be easily expanded provided additional reli-
able data are available (for the structure, refer to Plummer et al. 1988).
Please note, that when manipulating these files it is of utmost importance to
maintain the data base's internal consistency.
initial Internal Surface
Simulating kinetically controlled chemical reaction requires input of an initial in-

ternal surface area in m2 m- 3 using the data editor. For instance, the internal sur-
face range for Bentheim sandstone is 468,000 - 650,000 m2 m- 3• Table 3.8 lists
typical ranges in m2 kg-I for the internal surface for some minerals and soils.
Table 3.8. Internal surface area of porous media (Tindall and Kunkel 1999)
Porous medium
Montmorillonite 700,000 - 800,000
Clay soil 150,000 - 250,000
Silty clay loam 120,000 - 200,000
Silt loam 50,000 - 150,000
lllite 80,000 - 120,000
Loam 50,000 - 100,000
Kaolinite 80,000
Sandy loam 10,000 - 40,000
Silt soil 5,000 - 20,000
Rock Composition
You can define the Rock Composition both for the different Property Zones and
individually for each cell and mineral.
You may select minerals available in the current data set; minerals unavailable
in the current data set cannot be used. Such an attempt will cause a run-time error
in SHEMAT. The dialog box is shown in Fig. 3.41.
Note that the chosen minerals are subject to chemical reactions (precipita-
tion or dissolution reactions) during the simulation only if you check the
active box in Reaction Properties.
~ Rock CompOSition ";;.
Mineral content in rrdI~ of the stedic Prop rtyZone

Mineral.Zone 1 Zone 2 Zone 3 Zone 4 Zone 5 Zone 6 2.
ANHYDRIT 76.5 50. O. O. 33. O. (
CALOTE 1170. 2500. O. 0. O. O.
O. 21 . 15. O. O. O.
~~ • CALOTE ·1
CARNAlU ..l
CELESTIT
DOLOMITE .1
I
j
4 I
I
.f
Fig. 3.41. The Rock Composition dialog box
Defined by Property Zones ... : Choose the minerals and set the mineral concen-
trations in mol m- 3 rock volume. Save and Load: Save or load the contents of the
table in or from a Rock Composition file.
Set Rock Composition individually: Choose a mineral, click edit and define
the concentrations in mol m- 3 in the Data Editor.
Fluids Composition...
In each type of reaction, an initial solution must be specified. Use the index cards
for the six available solutions to define the chemical reactions, the total concentra-
tions of elements, and other required information, such as pH (Fig. 3.42):
~ Fluids Composition J:'

r Solution 4 T Solution 5 T Solution 6
Formation Waler TIL-___S::..:o::.:lu:::tio:::.n.:...:2=--_ _T..I...-_ _--.:S::..:o::.:lu:::tio:::.n.:...:3=--_~
Fluid Number 1 Description IStralsund (mean lIaluesJ58"C)
pH/5.B5 Temperature ["C1 158. 0 Units of Conc. lmmol/L :::.I

pe~ Density [kg/L111.176 INA+CL- ..:.J
Element Concentration as Species Molar Weight
~ CA 352.5 CA+2 40.08
MG 93.90 MG+2 24.305
NA 3965. NA+ 22.9898
K 17.20 K+ 39.0983
BA O. BA+2 137.33
SR O. SR+2 87.62
Si O. Si02 60.0843
CL 4852. CL- 35.453
C 0.927 CO2 44.0098
S 3.843 S04-2 96.06
Salle Load Cancel Help
Fig. 3.42. The Fluids Composition dialog box
Elements: This column contains the names of he chemical elements available

in the aqueous model data base (PHRQPITZ.DA T);
Concentration: User specified concentration;
as Species: This column contains the aqueous species in the aqueous model
data base in respect to the elements used in the reaction calculation;
pH: User specified pH of the solution - required for all solutions;
pe: User specified pe of the solution. We suggest entering a value of 4.0, as re-
dox reactions are currently not available in the CHEMEQ reaction calculations;
Temperature: User specified temperature of the solution in 0 C - used only for
pure CHEMEQ reaction calculations (see Models>CHEMEQ);
Density: User specified density of the solution in kg L· 1; - used only for pure
CHEMEQ reaction calculations. If no density is specified, a value of 1.0 is as-
sumed. Incorrect density values may lead to large errors in the conversion of con-
centration units.
Molar Weight: Gram formula-weight of the aqueous species.
Units: Units used for concentrations: choose between mmol L- 1, mg L- 1, ppm
and mmol kg-I (solution). The program performs all calculations in terms of
mmol L- I. For conversions the program uses the gram formula-weight (Molar
Weight), in g mOrl.
Note that the user must convert the units to mmol L- I before the calcula-
tions.
Load: Fluid compositions can be loaded from PHRQPITZ- (Plummer et al.

1988) or PHREEQE- (Parkhurst et al. 1980) input files (* .in). Thus CHEMEQ
calculations available from other simulations can be used. The installation CD
contains several input solutions, corresponding to the fluid compositions at several
exploited hot water aquifers and geothermal prospects in Germany (Neustadt-
Glewe (GtNG.in); Neubrandenburg (GtNB.in); Stralsund (GtSs.in». Additionally
fluids compositions from other PS models can be loaded from the corresponding
data files (* .flu).
Elements with initial zero concentration are ignored in the transport simulation.
Therefore, remember to initialize the elements of the minerals used to a value dif-
ferent from zero; if the actual concentration is unknown a very small value may be
used.
Fluids Distribution
Define the distribution of up to 6 different fluids (defined in Fluids Composi-

tion .•. ) using the Data Editor. Number codes 1-6 identify the different solutions).
The default value is 1.
Reaction Properties ...
The Reaction Properties dialog box contains two index cards, corresponding to
reactions in thermodynamic equilibrium and kinetically controlled reactions:
The elements of the thermodynamic Equilibrium index card (Fig. 3.43) are:
Mineral: The phases of the minerals selected in Rock Composition will be
maintained at their user-defined saturation index (see below).
Active: Check if the mineral is to react with the solution during the simula-
tion.
Saturation Index: Saturation index desired in the final solution. It is defined

as: (log (Ion Activity ProductlK)), where K is the equilibrium constant. A
value of 0.0 corresponds to a solution in equilibrium with the mineral, a
value of 1.0 to ten-fold supersaturated solution. The saturation index can also
be used for specifying partial gas pressure.
Molar Volume: Mineral molar volume in m3 mor l ; Table 3.9 lists molar
volumes of some minerals.
~ Specify Reaction Properties -',
Kinetic
Mineral Active Saturation Index Molar Volume 1m'/mol]

[ioQ[lAP/KIl
ANHYDRIT ~ 0.0 0.000046
CALCITE ~ 0.0 0.000037
Charge Balance INEUTRAL 3 INA+ 3 /CL- 3
OK Clear Cancel Help Options
Fig. 3.43. The Reaction Properties dialog box: Thermodynamic Equilibrium index card
Table 3.9. Molar volume of different minerals
Mi neral Molar volume 1m3 morl l

Anhydrite 4.6 X 10,5
Barite 5. 19 X 10-5
Calcite 3_7 X 10-5
Gy psum 5.5 X 10- 5
Hal ite 2.8 X 10- 5
Quartz 2.27 X 10- 5
Charge Balance: Reactions are calculated using the CHEMEQ code which
is principally used to simulate reactions compatible with measured concen-
trations in water analyses. Generally, these calculations are left with an ap-
parent electrical imbalance as a result of analytical errors. Because
CHEMEQ uses the electrical neutrality criterion in solving for pH, it is im-
portant to consider this apparent charge imbalance. Only perfect chemical
analyses correspond to an electrically neutral initial solution. Experimental
errors correspond to an electric imbalance.
Two options are available in the computations: (1) to maintain a charge imbal-
ance, or (2) to force charge balance; care should be taken in choosing the appro-
priate option and interpreting the results:
(I) Selecting Imbalance in the Charge Balance drop-down menu yields a simu-
lated final solution with the same electrical imbalance as the initial solution.
(2) Charge balance can be forced in two different ways:
(i) Select pH to prompt SHEMAT to adjust the pH of the initial solution to
achieve an electrically neutral solution;
(ii) In case that the pH of the initial solution is relatively well known it may
be reasonable to add relatively inert ions like K+ or cr to balance the
charge. In this case, select Neutral and suitable cations and anions from
the drop-down menus, for instance K+ and CI-.
If none of the two alternatives yields satisfactory results, one might attribute the
charge error either to the most uncertain concentration in the analysis (e.g. carbon
or sodium) or to a known aqueous species for which analytical data are lacking.
Charge imbalance is a meaningful clue to the errors in analyses, and a large er-
ror may render a solution unsuitable for reaction simulations. By using the various
options of the program, you can investigate the significance of analytical errors
and their effects on reaction simulations. We recommend using CHEMEQ for trial
runs of the chemical reactions alone (Models>CHEMEQ) before running the
fully coupled SHEMAT simulations.
The elements of the Kinetic index card (Fig. 3.44) are:
~ Specify Reaction Properties '_
Equilibrium Kinetic
ANHYDRIT I ~ I 1.0 I 1.0E-03 ! _..1QUl....
OK Clear Cancel Help Options
Fig. 3.44. The Reaction Properties dialog box: Kinetic index card
- Kinetic: Check this to perform kinetic calculations for this mineral.

- Portion of Surface: 0 - 1: the mineral's fraction of the initial internal surface.
- Reaction Rate: Reaction rate [mol sol m-2] of the mineral for molecular surface
processes associated with precipitation.
- Activation Energy: Activation energy [J] for molecular surface processes as-
sociated with precipitation.
The governing equation involving kinetic for a single precipitating or dissolv-
ing mineral species i is:
11cmin, i = dt Mj
A r -E~t/kB T
react 0 e
( Cion (t) - Ceq
(t))/C e(t)
q' (3.6)
where Areact = Atotal x min, i , and

- Atotal: measured total pore space surface [m2 m- 3];
- x min , i = o... 1 : fraction of total surface covered by mineral i;
- llc min , i : concentration of mineral i [g L- l];
- dt: time interval [s];
- Mj : molar weight of mineral i;
- ro: reaction rate [mol sol m- 2];
activation energy for the molecular surface processes associated;
with precipitation;
- kB : Boltzmann constant [J K];
- T: absolute temperature;
concentration and equilibrium concentration of one ion
pair species in mineral i [mmol L- I ].
The Options button brings up the Calculating Options for the Chemical
Reaction Module dialog box (Fig. 3.45):
;;t; CalculatIng OptIons for the Chemical Module

Please be YefJ' careful using these switches!
OTHERWISE lARGE ERRORS IN MODELING

RESULTS COULD BE EXPECTED
Frequency 01 Chemical Reaction Modemg per

Transport step:
Tempe! ature threshold fOl are-calculation

of the PitZe! coefficients and acceptable
changes in a cell between consecutive time steps:
11 *10 ~ I'T
Threshold fOl acceptable concentration changes
changes in a cell between consecutive time steps: 11 *10~ IT
OK Cancel I
Fig. 3.45. The Calculating Options for the Chemical Module dialog box
You can define the frequency in which chemical reaction is modeled relative to
the transport simulations. Selecting a frequency of 2 means that geochemical cal-
culations are performed only every other transport step. This may not affect too
much the result of the chemical calculations, but can save much computation time.
You can also set a temperature threshold for a re-calculation of the Pitzer coef-
ficients as well as a threshold for acceptable concentration changes in a cell be-
tween consecutive time steps. This too saves computation time because it mini-
mizes the number of cells in which chemical reactions need to be calculated.
Use these settings wisely -large errors might result if used inappropriately!
3.3.9 Models
CHEMEQ ...
CHEMEQ permits to calculate geochemical reactions in brines and other highly

concentrated electrolyte solutions using the Pitzer virial-coefficient approach for
activity-coefficient corrections. Reaction-modeling capabilities include calculation
of aqueous speciation and mineral-saturation as well as mineral solubility.
You may use CHEMEQ for trial runs of chemical reactions. CHEMEQ runs in
a DOS window and requests the name of an input file. Data available from a spe-
cific PS-model is written to files named "fluidl.in" to "fluid6.in". Type the file
name for which you want to perform the calculations. Output is written accord-
ingly to files named "fluid1.out" to "fluid6.out". All *.in and *.out files are ASCII
files and can be easily processed by any editor. For more information on
CHEMEQ refer to the SHEMAT documentation (Chapter 2) and to the
PHRQPITZ (Plummer et al. 1988) manual.
CHEMEQ performs two calculations when used for a trial run. During the first
calculation the apparent saturation index for the selected chemical species concen-
trations and minerals is calculated at the specified temperature and pH. In the sec-
ond step the specified saturation index is used in calculating the chemical species
concentrations equilibrated at the specified temperature and pH. The program de-
termines if a mineral precipitates or dissolves, and calculates the resulting chemi-
cal species concentrations.
Create SHEMA T Input File
An input file for a SHEMAT simulation run will be created, if all data are avail-
able which are required for the chosen simulation type. If this is not the case PS
terminates the procedure. A screen message informs whether or not an input file
has been created.
RunSHEMAT
Run a SHEMAT simulation using the input file of the current project. SHEMAT
is started in a new DOS Window and runs independently of Processing SHEMAT.
Thus you may either exit the graphical user interface while SHEMA T is still run-
ning or you may open, edit and even run in parallel another model.
In the DOS Window, a variable amount of information is displayed during the
simulation depending on the selections made in the Type>Info/Result dialog box;
Fig. 3.46 shows the DOS Window corresponding to the selection of on screen in-
formation (PC front-end): The only information displayed is the total simulation
time in hours, the CPU time of the current time step in seconds, and a message if
result files were written at the end of a simulation period (as for PERIOD2 in Fig.
3.46).
:; ,hemal I!III~
Fig. 3.46. DOS window of a SHEMAT simulation. The amount of information displayed,
total time and CPU time, corresponds to the selection on screen information (PC front-
end) in the Type>Info/Results dialog box.
When on screen information (PC front-end) is selected the program

Timelnfo also displays in a separate window the simulation progress in per cent,
the folder where the simulation is running, and the current simulation period (Fig.
3.47). The message "Simulation has just started" is shown immediately following
the start of a simulation.
Every minute TimeInfo updates the data in the display window from the file
"counter.asc". The size of this window can be decreased and enlarged, but please
keep in mind, that the window is updated only every minute (be patient).
U SHEMA T Run Time Information Il!!lIiI EJ

SinUaIion has just started or,
~ 50 72 7. done Il!!lIiI EJ
Folder: RunTine I Period 3
•••••••••••••••
Fig. 3.47. Simulation status displayed by Timelnfo, corresponding to the selection of on
screen information (PC front-end) in the Type>Info/ResuIts dialog box.
The end of a simulation is announced both in the DOS Window (Fig. 3.48) and
separately by TimeInfo (Fig. 3.49); you need to confirm both. If the DOS Window
does not show the message RUN O.K. a run-time error occurred in the simulation.
,; s he mal IIII~
Fig. 3.48. Dos window at the end of a SHEMAT simulation. In this case full run-time in-
formation had been selected in the Typellnfo/ResuIts dialog box.
U SHEMAT Run Time Information Il!!lIiIEJ

5irruIation Irished
I••••••••••••••••••••••••••••••
Fig. 3.49. End of simulation announced by TimeInfo.
Serialized Run
SHEMAT allows using a previous simulation result for a continuation run. Choose
an "* .nlo" SHEMAT result file in the Models>Serialized Run dialog box. PS
will copy and rename it as an "* .nml" input file. Old format files (e.g. "* .nml" and
"* .nlo") will be saved under a different name, which can be chosen.
3.3.10 Tools
Permeability Estimator - Permeability Porosity Relations for

Geological Zone Initialization
Overview. Depending on existing data from measurements in the laboratory or in

boreholes, different relations are available which permit to estimate the initial
permeability of a given domain in the model. A total of seven different methods
are classified according to the input parameters required (Fig. 3.50); note that in
any case a value of porosity is required.
1. Fractal exponents and coefficients (fractal Kozeny-Carman). The fractal re-
lationship for an average sandstone (discussed in section 4.2) may be applied if no
other information is available except for porosity and the fact that no secondary
diagenetic cementation occurred:
k=A~+B~2+C(10~)1O. (3.7)
The values of A=31, B=7463, and C=191 are derived from a calibration with a
large set of measurements of k and ~ in the laboratory; the default values of 1, 2
and 10 for the exponents result from a fractal approach assuming a self-similar
pore space structure (Pape et al. 1999). The user can modify them.
2. Capillary bound water fraction, tortuosity, and a fractal exponent. Depend-
ing on the ratio of the volume fractions of free fluid, ~ff and capillary bound water,
~cb, where ~ = ~cb+ ~ff' permeability k is estimated from two different relations:
k=C (100 ~ff t r ,3

[nm 2 ] { ~ff > 0.75 ~ .
(3.8)
k=_1 (10002 ~ff+502 ~cb) ~ff < 0.75 ~
8T
Tortuosity T is defined by:

T=F~, (3.9)
where F is the electrical formation factor. It can be obtained either from the ratio
of the electrical resistances Rt and Rf of the bulk rock and the pore fluid, respec-
tively:
(3.10)
or from Archie's law:

F=~ (3.11 )
</>m'
where a is a lithology-dependent factor with values in the range of 0.6 - 2.0 (de-
fault: a=0.7); m is a cementation exponent, with values in the range of 1-3 (de-
fault: m=2.0).
</>cb can be determined with nuclear magnetic resonance (NMR) measurements
in the laboratory or in boreholes.
The exponent Df, 3 and coefficient C are identical to those discussed in method
5 for a series of sandstone cementation types. They are required if the free fluid
porosity dominates, i.e. for </>ff> 0.75 </>.
3. Tortuosity, internal surface, and fractal dimension. If the pore surface area
per pore volume, Spar [nm,I], the fractal dimension, D f [- ], and the tortuosity, T [-]
are known, k can be derived from
T (Spor )-2/(3-D )
k = 0.223.1 nm 2] .
r [ (3.12)
From nitrogen absorption (BET) measurements, Sm, the internal surface related to
mass is often known. It is related to Spor via density, p, by Spor = Sm P/ </> . Alterna-
tively, Spor can be determined from the volume fraction </>cb of capillary bound wa-
ter obtained from NMR measurements: Spor=</>cb/(50</»,or from the shale vol-
ume fraction, Vsh '
For fine-grained crystalline matrix cement, Spar [!lm,l] can be calculated from
the cement mineral fraction Vcem , and an average grain size of the cement crystal-
lites, rgrain,cem [!lm]:
I-</>{
Spor = - - 0.4+ [ 3 (3.13)
</> rgrain,cem
PS assumes default values of Df =2.36 in sandstone and Dr =2.0 for purely

quartz cemented sandstone with </> > 0.1. In an average sandstone Spor=4 !lm,l can
be assumed as a reasonable average value. The shale volume fraction Vsh can be
determined from measurements of the natural y-radiation.
Further, the volume fractions of shale or cement can be derived from the den-
sity of the sandstone, if the density contrast between quartz and the cement min-
eral and quartz is significant, and if there is only one type of cementation.
If p is the density of the bulk rock, the density of the pure mineral phase with-
out pores, Psolid , is
P
Psolid = 1- </> . (3.14)
In a shaly sandstone Vsh and VQF denote the volume fractions of shale and
quartz or feldspar relative to the solid volume (i.e. 1-</». Then VQF+ Vsh= 1, and the
relative shale volume Vsh is given by:
Vsh -- Psolid - PQF

(3.15)
Psh - PQF
In the same way, if Vcem is the cement mineral fraction of a cemented sand-
stone, VQF+Vcem=l, and one obtains the relative cement mineral volume Vcem as:
Vsh -_ Psolid - PQF (3.16)
P cem -PQF
Table 3.10 lists average densities for some common minerals.
Table 3.10. Density of some minerals useful for calculating the shale and matrix cement
volume fractions, Vsh and Vcem
Mineral Density [kg m-3 ]
Quartz PQ = 2650
alkaline feldspar PF = 2570
Plagioclase pp = 2620
(Quartz + feldspar) in very clean quartz sandstone PQF = PQ
(Quartz + feldspar) in average quartz sandstone PQF = 2630
Shale minerals Psh = 2630
Calcite Pcem = 2720
Anhydrite pcem = 2960
4. Fraction of clay minerals. If only the volume fraction of shale is known for
different ranges of the shale fraction (determined e.g. as described in method 3
above), one obtains the coefficients for Eq. 3.7, which are listed in Table 3.1l.
Table 3.11. Coefficients for equation 3.7 for different ranges ofVsh
A B c
<0.02 31 7463 191
0.02-0.10 155 37315 630
0.10 - 0.30 6.2 1493 58
>0.50 0.1 26 1
5. Structure of matrix cement minerals. If the porosity reduction in sandstone is

mainly due to cementation and not to compaction, the general relationship ofEq.
2.66 reduces to a single exponential term with appropriate combinations of coeffi-
cients and fractal exponents for different matrix cementation structures:
1. pure quartz sandstone with quartz cementation:
k=303(100<l»3.o5 [2] {<l> > 0.08 .

733 nm , (3.17)
k=0.0275 (100 <l» . <l> < 0.08
ll. pure quartz sandstone with coarse-grained anhydrite cementation:

k = 0.309 (100 <l> t 84 ;
(3.18)
iii. fine-grained (grain diameter 0 < 25 /lm) cementation formed on a technical
time scale (re-injection):
k=178(10~t.33; (3.19)
iv. calcite coating of grains formed on a technical time scale (re-injection):
k=42073(10~)5. (3.20)
6. Pore throat radii R25/R50 (from mercury injection). Required values are
tortuosity, T, and the quartile values of the pore throat radius distribution, R2S and
RSO (in nm), corresponding to a mercury saturation of the pore space of2S % and
SO %, respectively:
k = ~ (Rsof {RSO;::: (R2S)/2

8T
~
[2]
nm . (3.21 )
k = -(R2s)2 RSO < (R2S)/2
32 T
Note, that R25 is always larger than RSO because mercury needs to pass through
ever smaller pore throats with increasing mercury saturation.
If tortuosity is not available it can be calculated from the effective grain radius,
rgrain., and the fractal Dimension, Df , using the relation:
(3.22)
Reasonable default values for Df and rgrain are 2.36 and 200000 nm, respectively.
7. Particle size distribution. Permeability can be estimated from particle size dis-
tribution in various ways. The Kozeny-K6hler approach (see Langguth and Voigt
1980) requires values for the lower and upper limits of each grain size class i, Rli
and RUi, and its volume fraction, Vi, for computing an effective grain size, rgrain:
rgrain -_ LVi =:- - -

' . 1 _ 1 (1
/ . ' With. - + -1- , J (3.23)
LVi R[ R[ 2 Rli RUj
from which hydraulic conductivity K follows as K oc (rgrainf Relating the associ-

ated permeability k to that of an average sandstone with an average grain size of
200 000 nm (Pape et al. 1999) yields permeability k as:
k = [ rgrain )2 (ISS
200000
~+3731S ~2 +630 (10 ~)1O). (3.24)
Fig. 3.S0 shows the permeability estimator dialog box.

EsMIaIion method using por<*y•...

r. ... ~actal ~ and coefficient.(~actal K~)
r ... ~ boIn:lwaler ~action.lortuo.cy. and. ~actal"""""",,,
r ... Iortuo.cy. inner ....ace. and ~actal 0meNi0n
r ... II<lUne fraction of clay ......
r ... .welur. of cement ......
r ... por.th-oat radii R25IRSO (Hg porooimetry)
r ... partido size dstrbiion
r ... st- .. par_ _ - no esMIaIion
Curenl and estimated oermeaI>iIY and OJ _ . for esMIaIion
Curenl II Curenl +EIIIiMI8d Por<*y Fractal Fractal Coeff. ..!.

Zone
por(~~~
5.00E-13 112£·14
(-J
0.15 2
0 1 10"'f.i 2 31
-A-
(rrn'( -
7·
I r-+- 0.15
~ 0.15
~ 0. 10
5.00E·13
300E-13
0.15
0.10
2
2
10
10
31
31
7·
7·
-
- I-+- 0.5 1.00E·13 0.5 2 10 31 7·
- ~ O. O 100E·10 0.0 2 10
10 - ~~:
- ~_ 0.25
( 0.25
lOOE·12
lOOE·12
0.25
0.25
2
2 110
31
31
7·
7··
• ;1
Fig. 3.50. Permeability Estimator dialog box
The colored columns depict the number of property zones (yellow), the poros-
ity and permeability of the current model (orange), and the estimated permeability
(green). These columns are for view only and can't be edited directly. According
to the estimation method chosen, varying property columns (white) are active and
have to be filled in with data prior to estimation. As far as possible reasonable de-
fault values are provided. Permeability estimation as well as filling in property
values can be done either for one value or the whole column. To adapt the whole
column click the column header.
The Permeability Estimator dialog box (Fig. 3.50) has the following entries ad-
ditional to the property zone values:
- Estimate: Estimates permeability for the active row or entire column;
- Load: Load a permeability estimator table from another project or one certain
permeability estimate with all previously saved associated property values;
- Save: Save the estimated permeability of the active row with all associated
property values;
- Transfer: Transfer the estimated permeability of the active row to all property
zones (click the column header) of the current project;
- OK: Save all data and exit the permeability estimator;
- Help: Open the online help.
134 Michael Killin and Wen-Hsing Chiang
Digitizer
The Digitizer is based on the Data Editor. The Digitizer allows digitizing, shift-
ing, or deleting points and assigning values to points. An additional menu item
Points in the Value menu allows to delete all digitized points, or save or load the
points to or from an XYZ file, respectively.
The Field Interpolator reads XYZ files in the following format:
N line I; N is the number of digitized points (maximum: 10,000)
Xl, YI, ZI line 2
X2, Y2, Z2 line 3
Xi, Yi, Zi line (i+ 1)
XN, YN, ZN Line N+l (last line)

To digitize a point:
1. Click on the Digitize button you don't need to click this button if it is al-
ready displayed as pressed;
2. Click the mouse cursor at the desired position to set a point.
To shift a digitized point:
1. Click on the Digitize button
2. Point the mouse cursor to a digitized point, holding down the left mouse button
while moving the mouse;
3. Release the mouse button when the point is moved to the desired position.
To delete a digitized point
1. Click on the Digitize button;
2. Hold down the Ctrl-key and click the mouse cursor at the point;
To assign a value to a digitized point:
1. Click on the Digitize button
2. Move the mouse cursor to a point;
3. Press the right mouse button once.; the Digitizer displays a dialog box.
4. In this dialog box, type in the new value, then click OK.
Field Interpolator...
Numerical groundwater models require regionally distributed values for different

parameters, such as permeability, porosity, hydraulic heads, elevations of geologi-
cal layers, temperatures, or mineral and fluid concentrations, to name a few. These
values are required for each cell or element of the model domain. Usually, the
available data are irregularly scattered data points (Xi, Yi. ti), i=l, ... , N. Here, N is
the number of data points, Xi and Yi are the coordinates and ti is the parameter
value at point i. A basic problem is to estimate parameter values for each model
cell from this incomplete and scattered data.
A number of interpolation (or extrapolation) methods for solving this kind of
problems have been proposed. Some of the methods are used by commercial con-
touring software, e.g. GEOKRIG®, TECKON®, GRIDZO®, or Surfer®3. A com-
mon approach accepted by many modelers is first to produce machine generated
contour maps, which are then superposed onto the model grid to assign parameter
values to model cells. This process is indirect and somewhat cumbersome.
The Field Interpolator provides a more direct way for assigning cell values by
using the Kriging method and methods developed by Shepard (1968), Akima
(1978a, 1978b) and Renka (1984a, 1984b). The interpolation programs interpolate
data directly to each model cell. The model grid may be irregularly spaced. Inter-
polation results are saved in ASCII format, which can be processed by the Data
Editor. Depending on the chosen method and parameters of the interpolation the
results may differ. The Data Editor allows to create contour maps of the interpo-
lation results and to select an "optimum" result by inspection.
We do not present the underlying theory in this text, because it is sufficiently
described in the pertinent literature. Watson (1992), for instance, presents a guide
to the analysis and display of spatial data, including several interpolation methods.
Franke (1982) provides a brief review and classification of 32 algorithms. Ho-
schek and Lasser (1992) give a comprehensive discussion of theories in geometri-
cal data processing and extensive references in the area of data interpolation and
computer graphics techniques. Akin and Siemes (1988) and Davis (1973) discuss
the mathematical background of statistics and data analysis in geology.
Starting the Field Interpolator: The Field Interpolator runs independently
from PS; it is also part of the PMWIN5 4 package. To start the program, select
Field Interpolator from the Tools menu ofPS or use the Start button on the task
bar in Windows. The settings available for the Field Interpolator (Fig. 3.51) are
grouped under three tabs - Files, Grid Position, Search MethodiGridding Method.
3 GEOKRIG and TECKON, GRlDZO, and Surfer are registered trade marks of orland
available by Scientific Software Group, RockWare, and Golden Software Inc., respec-
tively;
4 3D Groundwater Modeling with PMWIN (Chiang and Kinzelbach 2000)
a fIeld Interpolator :,
Files J Grid Position 1 SearchlGriddinQ Method 1
PMWlN Model: 1c:\rnodeIs\i1jwelps1 ~ J

Input Fie: Ic:\models\measure.dat ~ J
OutptJ Fie: 1c:\rnodeIs\griddeddat ~ I
Fig. 3.51. The Field Interpolator dialog box
Files:
PS Model: If you access the Field Interpolator from the Tools menu of PS,
this field contains the file name of the current PS model. If "Open a model
first" is shown, click on 0 and select a PS model from a standard Open File
dialog box. A PS model file has always the extension ".psl".
Input File: An input file contains the data and may be created using the Di-
gitizer or other software. Click on @] to select an existing input file. An in-
put file must be in ASCII format and have the same structure as the XYZ
files produced by the Digitizer. The maximum number of data points is
2000.
Output file: An output file contains the interpolated data for each model cell
and is saved in the ASCII array format.
Grid Position: The model grid may be rotated and translated to any position by
specifying an azimuth and the coordinates (Xo, Yo) of the lower left comer of the
(horizontal) model grid,. The azimuth is measured in degrees counter-clockwise
from the positive x-direction. As grid position and coordinate system are usually
defined at the beginning of a model set-up, the grid position will be rarely changed
here.
Gridding Method: PS provides four gridding methods: Shepard's inverse dis-
tance method, Akima's bivariate interpolation method, Renka's triangulation
method, and the Kriging method. Select your preferred method from the drop-
down menu. A corresponding FORTRAN interpolation program, compiled on a
32-bit compiler, supports each gridding method.
Shepard's inverse distance: This method uses Eq. 3.25 to interpolate data for fi-
nite-difference cells:
(3.25)
3 Pre- and Post-Processing with "Processing SHEMA T" 137
where di is the distance between data point i and the center of a model cell, ~ is the
value at the i-th data point, F is the weighting exponent and f is the estimated
value at the model cell.
25
o data points
--F=1
20
Q)
- - F=2
:::J
ro> - - 'F = 4
2l
co
"0
"0
.l!l
co
"6 10
e-
.l!l
c
5
0
0 10 20 30 40 50 60
X[m)
Fig. 3.52. Effects of different weighting exponents in inverse distance interpolation
The weighting exponent must be greater than zero and less than or equal to 10.
Fig. 3.52 shows the effect of different weighting exponents. Five data points are
regularly distributed along the x-axis. For larger exponents, e.g., F == 4, the inter-
polated cell values approach the value of the nearest data point. The surface is
therefore relatively smooth near the data points. Smaller exponents, e.g. F == I, re-
sult in a rougher surface with peaks at the data points. Shepard (1968) suggests to
use a value ofF = 2.
Akima's bivariate interpolation: This method triangulates between data
points and performs an interpolation based on a bivariate fifth-order Hermitian
polynomial for the interpolation within each triangle. Cell values are estimated
based on a user-specified number of data points closest to the model cell.
Renka's triangulation: This method triangulates between data points and uses
a global derivative estimation procedure to approximate partial derivatives at each
point. Then a piecewise cubic interpolation function F(x,y) is determined whose
first derivates are continuous over the triangular domains. To some extent, it can
therefore also be used to extrapolate.
Kriging: The Kriging method was popularized by Matberon (1963) and is
named in honor ofD. G. Krige, a noted South-African mining geologist and statis-
tician. PS assumes the data to be stationary and isotropic. Then the Kriging
method estimates the value at a model cell from a user-specified number of
neighboring data points taking into account their correlation, which is expressed
by the variogram.
A variogram is a plot of the semi-variance y(h) versus distance h. The

variogram may used to define the relationship between data or to estimate the dis-
tance over which data are correlated. When you select Kriging as a gridding
method, a Variogram button pops up. Click on it to display the Variogram dialog
box (Fig. 3.53). Select a variogram model from the drop-down menu and specify
the parameters required by the selected variogram model. PS does not provide a
procedure for fitting the selected variogram curve to the measurement data. This
can be done using specific geostatistical software, such as VarioWin (Pannatier
1996) or GEO-EAS (Englund and Sparks 1991). If you are uncertain about the the
variogram type, use the linear variogram; Kriging with a linear variogram is usu-
ally quite effective.
r-:, . ...
rIVariograno N odel
Power or Linear
Paramelets -:-~-'-:-:-;:~===l
Correlation Length (a~ 10
Nugget Variance (Co~ 10
Power Factor (wt 11
Slope: 11 I
-
Cancel I OK I
Fig. 3.53. The Variogram dialog box
The meaning of the required parameters and the equations used by the pro-
grams are listed below:
Power law and linear variogram (Fig. 3.54):
y(h) = a Ihl'" + co' with a> 0; 0 < (J) < 2 ; (3.26)
Logarithmic variogram (Fig. 3.54):

y(h}=3aloglhl+c o ' with a>O; (3.27)
Spherical variogram:
y(h) = C [~-~l
2a 2a
+ Co
, with {
h:'S:a
(3.28)
y(h) = C+c o h>a
Gaussian variogram:
y(h) = C (1-exp[_h 2 /a 2 ])+c o ; (3.29)
Exponential variogram:
y(h) = C (l-exp[ -lhl/aJ)+c o . (3.30)
In these equations, C is the data variance - calculated automatically by the pro-

gram - a the correlation length, Co the nugget variance, and (0 the power factor of
the power model; (0 = 1 yields the linear model (Fig. 3.54); a or 3q are the slopes
of the power and logarithmic models, respectively.
Y (h) Y (h)
0.8 0.8
0.6 0.6
logarithmic
0.4 0.4
0.2 0.2
} Co
0 h 0 +-------------~------h
0 2 3 4 10
Fig. 3.54. Linear, power-law, and logarithmic variogram
Search Method: The interpolation algorithms offer three different search methods
for finding a user-specified number of data points for the interpolation of cell val-
ues. They are labeled SIMPLE, QUADRANT and OCTANT. The search radius
is assumed to be infinitely large.
a b
• •
• • •
•
• • •
Fig. 3.55. Search pattern used by: (a) Quadrant search (2 data points per sector), and
(b) Octant search (1 data point per sector)
The SIMPLE search method finds the data points closest to the model cell. The
QUADRANT or OCTANT search methods find the closest data points from each
quadrant or octant around a model cell (
Fig. 3.55). The number of data points used in a search is defined by the Data
Per Sector value. If fewer than Data Per Sector points are found in a sector, the
program uses the other nearest points found in the entire model. The valid range of
Data Per Sector is
- SIMPLE 3 <=Data Per Sector <=30
- QUADRANT 1 <=Data Per Sector <=7
- OCTANT 1<= Data Per Sector <=3
The default method is OCT ANT search. Octant or quadrant searches are usu-
ally used when the measurement points are grouped in clusters. These search
methods force the interpolation programs to use measurement data points distrib-
uted radially around the model cell. They usually introduce more smoothing than a
SIMPLE search. The entries in Search Method are ignored for Renka's trian-
gulation algorithm.
Field Generator...
Use the Field Generator (Frenzel 1995) to generate fields with a heterogeneous
permeability distribution. This supports stochastic modeling with PS. In stochastic
modeling, uncertainty due to unknown small-scale variability of the model pa-
rameters is introduced into the simulation by assuming that the parameters are
random variables. Permeability is commonly assumed to be log-normally distrib-
uted. We denote the hydraulic conductivity by X and its logarithm by Y=log(X).
When Y is normally distributed with a mean value 11 and standard deviation, then
X has a log-normal distribution.
rator .)
Output file name:

c:\modeJs\field ~ I
P.~•• --~======----------------~~~~;
Numbet 01 Realizations [1 to 999): 10
~----
Mean VO (Iogl 0 )[·30 to +30): 2
r-::-----,
Standard Deviation (!og10) [0 to 30): .5
.....,...----,
(Correlation LengIh.IF!eId 'Wdh) in the l-direction [0 to 1t .1
(Correlation LengthlFieid 'Wdh) in the J-arection [0 to 1t .....1::-----'
Numbet 01 eels in the l-direction [2 to 500t 30
r = ' " - - -,
Numbet 01 eels in the J-direction [2 to 500t 30
Help GO
Fig. 3.56. The Field Generator dialog box

Starting the Field Generator: The Field Generator runs independently from PS.
To start the program, select Field Generator from the Tools menu of PS or use
the Start button on the Windows task bar. A dialog box appears (Fig. 3.56). Spec-
ify the size of the field (number of cells), the desired number of realizations, the
correlation lengths as well as mean value and standard deviation of the log-
transformed data. From this input the program generates realizations of the hy-
draulic conductivity or transmissivity field. Each realization is saved in ASCII ar-
ray format under filename.xxx, where filename is the output file name specified in
the dialog and xxx is the realization number.
Note that filename should not be identical with that of your model, because
PS uses the same name convention to save some of its internal data files.
The generated field is log-normally distributed (to base 10). Using the Data
Editor, you can load the generated field into a region of the model grid where the
columns and rows are regularly spaced. The simulation of the permeability distri-
bution produced in this way is unconditional because the permeability values are
not constrained by any data.
In conditional simulation data reduce the spectrum of possible realizations. The
conditional generation of a single realization proceeds in five steps:
1. The parameter value for each model cell is interpolated from the measurements
using the Kriging method. The correlation length is determined from the data.
2. An unconditional generation is performed using the Field Generator with the
same correlation length (correlation scale).
3. The unconditioned values at the data points are used to interpolate again values
for each model cell by using the Kriging method.
4. The distribution from step 3 is subtracted from the distribution from step 2
yielding Kriging-residuals.
5. The Kriging-residuals are added to the distribution from step 1 yielding a reali-
zation, which has the same correlation length and passes through the measured
values at the data points.
Result Viewer...
The Result Viewer allows a quick inspection of results and displays results either
versus time or as spatial distributions. As these plots are not intended for immedi-
ate publication, use the available interfaces to commercial visualization packages
for generating presentation-quality plots. Select between Spatial Distribution,
Temporal Development, Monitoring Logs, and Mass Balance Boundary.
n SpatIal Dlstrobutlon
r rr
P",ameterlo oisplay Area
Pr......e r Porosity r DenUY r Permeability

Lave<lRow/Colurm:
Velocly!Xl r Velocly [YJ r Velocly IZl r Temper .....e

f1 .!l .!l
fB;
r T,acerl .. ANHYDRIT r Head r Other .. ~·Y r
r Plelerences- -
Fie : I c:\modeIs\i-oiwelnio
!l.lowse~
1
..I Qeld
Plot : r 20 Projection ":l) S..tace T~D II! ~~::] l!~ I

---
rr:l) S..face I
Conta..
Plot Properties
'" Zones '" Mesh P- X Mesh P- Y Mesh

P- Legend P- OoOOle Bufler '" Shaded r Solid
~ ~ r Conta..ed Floor
X: r xy r XZ X:Ji(XJ r X:~ r Spin
ro- r
Zooed Floor
Y: rxy r yz Y:Ji(XJ Perspective : f2.5
Y: Spin
Z: r XZ r yz Z: ~ r Spin
Fig. 3.57. The Spatial Distribution dialog box
The Spatial Distribution dialog box (Fig. 3.57) requires the following input:
Parameter to Display:
Select among pressure, head, porosity, density, permeability, velocity in x, y,
and z direction, temperature, element or mineral distributions to be displayed
as 2-D contours for a specified layer (Fig. 3.58) or cross-section (Fig. 3.59)
or as 3-D surface plots (Fig. 3.60).
Area:
o Layer/Row/Column: Specify the layer number.
o Plane: If more than one layer is available, views other than horizontal cross
sections (default) can be shown. Specify Y-Z or X-Z for vertical cross-
sections.
Preferences:
o File: Choose an input file for the Result Viewer. SHEMAT input- and out-
put files (* .nml, *.nlo) are valid. As a default, the output file (* .nlo) of the
current simulation is the input file for the Result Viewer, if available.
Otherwise the default file will be a SHEMA T input file (* .nml).
o Plot: Select between cross-sections (2-D projection) or a 3-D surface.
Tf8ttt I F 8Sb!!p cxro -!am I or! (c.....ls'www!;, pIP)
50
45
40
~35
..§,
...,1\1 30
'" 25
.S
...
."
g 20
"
;>- 15
10
10 20 30 40 50
X coordinate [m]
Fig. 3.58. Parameter distribution in a horizontal2-D cross-section
Projection/Plot Properties:
o Contour: Contour lines of the data distribution.
o Zones: Filled contours without isolines.
o Legend: Check this to display a legend in the chart
o Double Buffer: Double buffering is a graphics technique, which will reduce
the amount of flashing perceived by a user when a chart changes. When
double buffering is turned on, every time the chart changes, it will:
o Allocate (if necessary) and clear an off-screen bitmap.
o Render the complete chart to the off-screen bitmap.
When double buffering is turned off, the chart clears the screen image
every time a chart is changed (possibly causing a visual flash). Then, it
renders the complete image to the visible window (possibly allowing the
user to see the chart being drawn piece by piece). Turning off double buff-
ering can improve the chart's graphing performance and reduce its mem-
ory requirements.
o Grid Lines: Choose whether or not you want to display gridlines.
o Scale: Choose a scale factor for X and Y, respectively X and Z or Y and Z.
o 3-D Surface Plot/Plot Properties: Additional settings are required for the
3-D surface plot option:
o Mesh: The grid is projected directly onto the 3-D surface (requires
additionally "X Mesh", "Y Mesh" or both.
• X Mesh: Ifmesh is checked, the x-mesh is displayed in the chart.
• Y Mesh: If mesh is checked, the y-mesh is displayed in the chart.
o Shaded: Display of the data as a surface in 3-D.
o Solid: The data is displayed as the top surface of a block.

o Contoured Floor: Contours lines on the bottom of the chart.
o Zoned Floor: Filled contours (without isolines) below the chart.
o Perspective: Control of the effect of perspective when projecting the
unit cube onto the screen. Small values exaggerate the perspective ef-
fect, while large values diminish it. Valid values vary from I - 100.
o Angle: The angles for X, Y and Z define from which perspective the re-
sults are viewed.
In the display itself there are two options:
o Print: The plots can be printed as screen shots on a printer.
o Back: Return to the main menu.
400 1r==========~~~========~
350
~300
S
:::: 250
N .""-,'"
v200 ,.,
.,
'"
'":<.::.,., ...:n,
,.,
..
;::)
150
,"'"
< 100
50
o l=~~~~~~~~~
o 1000 2000 3000 4000 5000
X coordinate [m]
Fig. 3.59. Parameter distribution in a vertical 2-D cross section
Additionally the user can modify the displayed distribution interactively:

oRotation: Hold down the right and left mouse buttons and either
o move the mouse counterclockwise to rotate the view clockwise or
o press x, y, z or e to select an axis, and then move the mouse normal to
this axis.
o Translation: Press Shift, hold down both mouse buttons, and move the
mouse to shift the entire chart.
o Scaling: Press Ctrl, hold down both mouse buttons, and move the mouse
down or up to increase or decrease the chart's size, respectively.
o Zooming: Press Ctrl, hold down the left mouse button and move the mouse
to select the region to zoom into.
o Return to Default: Pressing "r", removes all interactive scaling, translation,

and zooming.
You may perform any of the operations for "both mouse buttons" with the cen-
ter button of a 3-button mouse.
AHHXDNIIIU(MBI'XOO-Iny '9(' {s\modeltpwd*!
X coordinate [m]
o '0 20 30 40 00
......
,,
...'"'"'"
'"'"
'""o
o 10 20 30 40 ~O
X eoordine l e (m]
Fig. 3.60. Parameter distribution in a 3-D surface plot
igenschaften von 3D (hart (ontrol .'~
PlotCube I
ChartLabels Bar ISurface I I View3D I Levels I
I
Control Axes I
ChartG roup Styles TitlesI I I Legend I ChartArea I
General I Border I Interior I Image I About I
r IsBatched
P' IsDoubleBuffered
Load. .. Save...
OK Abbrechen Ubernehmen ' _ _H_ilf_e _..J
Fig. 3.61. Properties on 3-D Chart Control dialog box

Press the right mouse button to open the Properties on 3-D Chart Control
window (Fig. 3.61, for further information about the graphic tool refer to help file
OLCH3D-U.hlp within the SHEMAT folder), where you may redefine the proper-
ties of the chart or save the chart. For saving the contents select Chart-
Group>Data and click on Save. The format can be transferred into PS ASCII
format by using Tools>Convert Result Files...>Convert Data to ASCII.
~ ... ~ ..... ..,.rw~_I~CX121

- - IOi2"3
I.P.---~ AHK'I1)NT~onY1 ,~rcJ .. Y2 + 1_1~ .. Y2
,......
,......
...... ........
PldP.....
~rY1·. Y2
Mt
r.......... "-
,
''''''...
,......
.......
,.......
.......
~ r-r
,.......
IU:U:.az
........
........ .......
....... r t
I \
.. \ .......
,.......
~
+
....... f
,...... ,......
,....... ,.......
,......
.......• .
~
,-- 2
' oo:a:.oo
Fig. 3.62. Variation of three parameters with time at a monitoring point
Temporal Development allows displaying the variation of the selected parameter

with time at the monitoring points. The dialog box (Fig. 3.62) requires the follow-
ing input:
- Monitoring Point:
Choose the monitoring point at which to display the variation with time.
- 1st Parameter:
Select the 1st parameter to be displayed.
- Show additional parameters:
Check this to display additional parameters.
- 2nd Parameter:
Select the 2nd Parameters to be displayed.
- Axis:
Select whether to display the additional parameter relative to a separate y-Axis.
- Print:
Print the plots as screen shots on a printer.
- Exit:
Return to the main menu.
Additionally the user can modify the displayed plot interactively:
o Translation: Press Shift, hold down both mouse buttons, and move the
mouse to shift the entire chart.
o Scaling: Press Ctrl, hold down both mouse buttons, and move the mouse
down or up to increase or decrease the chart's size, respectively.
o Zooming:
o Axis Zoom: Press Shift and hold down the left mouse button, move the
mouse to select the area to zoom into, and release button.
o Graphics Zoom: Press Ctrl and hold down the left mouse button, move
the mouse to select the area to zoom into, and release button.
o Return to Default: Pressing "r" removes all interactive scaling, translation,
and zooming; default graph margins and axis bounds are displayed.
Press the right mouse button to open the Properties on 2D Chart Control win-
dow, where you may redefine the properties of the chart.
You may perform any of the operations for "both mouse buttons" with the cen-
ter button of a 3-button mouse.
,... ..... MOnitoring Logs ,~:I:
Graph Properties- - - - - - - - - - - - -
Mon~oring Poi1t
ISchi 3
Parameter
IT
r:'-
empe
- r-at-
: ure- --3'"
Il~~.".'.'~~J-·'1\
r-
ftrowse
import tlelp
C:\Dokumente und Einstelungen\Administrator\Ejgeo ... S-PM·Modele\Waiwera\Natural State\PERI001 \waiwera

No. I Name I Active I i I i l k X[m[ Y[ml Z[ml File·No A
i
-
1
2
1
2
0
0
38
39
36
36
1
12
3968.564
3971.045
4502.21
4491 .054
KKK
KKK
--
3 3 0 41 38 1 3998.334 4437.136
- 4 4 0 41 38 1 4004.536 4414.825
IOOC
KKK
-
5 5 0 42 39 1 4003.916 4404.909 KKK
-
6 6 0 43 39 1 4028.104 4383.218
-
7 7 0 43 40 12 4034.306 4365.865
"""-
KKK
-
8 8 0 43 41 12 4003.916 4341 .695 ~
-
9 9 0 43 42 12 3995.233 4318.144 KKK
-
10 10 0 43 43 1 3986.55 4280.339 KKK
-
11 11 0 42 44 12 3941 .274 4293.354
-
12 12 0 41 43 1 ~3938.794 4331 .159 """
KKK
-
13 13 0 39 44 1 3878.633 4336.737
-
- 14 14 0 37 44 1 3827.155 4344.793 """
KKK
15 15 0 35 44 12 3793.044 4361 .527 KKK
-
16 16 0 33 44 1 3750.745 4398.712 IOOC ~
Fig. 3.63. Monitoring Logs dialog box

Monitoring Logs: Allows generating logs at the monitoring points. Import writes
the monitoring log data to a separate file. You need to use import (Fig. 3.63) be-
fore you can display a log for the selected parameter (Fig. 3.64). The Monitoring
Logs dialog box (Fig. 3.63) has the following entries:
- Monitoring Points: Select a monitoring point.
- Parameter: Select the parameter to display.
- Show Log: Display graph.
- Browse: Changes directory.
- Import: Imports the data.
- Exit: Exit back to the main menu.
- Help: Opens the online help.
Exit Pmt
Monitoring Point: Schi
500
400
IQ)
300
"0
;3
~ 200
100
o~~~--~~----~~~
10 20 30 40 50
Temperature [0C]
Fig. 3.64. Temperature log
Mass Balance Boundary: Allows to calculate a mass balance for a group of

monitoring points which need to be specified prior to a simulation. Users should
take care that the chosen monitoring points form a reasonable and coherent bound-
ary. The monitoring points need to be checked in the Use column of the Mass
Balance Boundary dialog box (Fig. 3.65). Chose the flow direction to be mass
balanced and then Import the data from the chosen monitoring files. If the import
is successful, a parameter with a certain dimension can be displayed (Fig. 3.66).
- Parameter: Select the parameter to be displayed.

- Flow Direction: Select flow direction for the mass balance (x, y, or z).
- Mode: Select the dimension of the displayed parameter.
- Variation with Time: Display chosen parameter versus time.

- Import: Import of Required data.
- Exit: Exit to the main menu.
- Help: Accesses the online help.
r'" Mass Balance Boundary "~' ..
[:odG'''~Diection
Parameter Flow in 0/ Mode
Variation I ~~~
I~ 0::1 !X'mOo 0::1 Um'/day) 0::1 with Tine
c:\dokl6l1lrie und einst

Use Name Active X m) Zm FiIe·No
~ 1 1 79 82 0.0785 0.0005 001
181 2 1 79 81 0.0785 x)o( 0.0015 002
181 3 1 79 00 0.0785 )O(X 0.0025 003
181 4 1 79 79 0.0785 )O(X 0.0035 004
181 5 1 79 78 0.0785 )O(X 0.0045 005
181 6 1 79 n 0.0785 )O(X 0.0055 006
181 7 1 79 76 0.0785 )O(X 0.00>5 007
181 8 1 79 75 0.0785 )O(X 0.0075 008
181 9 1 79 74 0.0785 )O(X 0.0085 009
181 10 1 79 73 0.0785 )o(x 0.0095 010
181 11 1 79 n 0.0785 )O(X 0.0105 011
181 12 1 79 71 0.0785 )o(x 0.0115 012
181 13 1 79 70 0.0785 )o(x 0.0125 013
181 14 1 79 69 0.0785 )o(x 0.0135 014
181 15 1 79 68 0.0785 )o(x 0.0145 015
181 16 1 79 67 0.0785 )o(x 0.0155 016
Fig. 3.65. Mass Balance Boundary dialog box
,.. Mass Balance Boundary ,

Exit Print
Mass Balance in direction of X - axis
1.200E-06
1.000E-06 1
1
:;: B.000E-07
ro
'0
6.000E-07
j
I 4 .000E-07
2 .000E-07
o.OOOE+oo ·1
0 10 20 30 40 50
Time [days)
Fig. 3.66. Mass balance of a parameter across a boundary versus time

Convert Result Files ...
Convert Data to ASCII... : Opens the Convert Data to ASCII dialog box (Fig.
3.67) which may be used to convert data into ASCII format. The contents of a
Spatial Distribution chart is converted into the PS ASCII format, which can be
loaded into the Data Editor or other Windows Applications.
::: Convert Data to AS[II '1 ,

\.Iflth this tool you are able to convert ·,dat fies which where created
from the ResUt Vrewer into an ASClf fOfmat which can be reloaded
in: Grid EdilorVvrayload
Convert ',dat (from Resuk Voewer) to PS ASCII FOfmat :
1C: \Models\measure,dat
It riOt JI He~
Fig. 3.67. Convert Data to ASCII dialog box
Convert Data to Binary... : Opens the Convert Data to Binary dialog box (Fig.
3.68) which may be used to convert specified components of the SHEMAT output
file (*.nlo) into a binary file (*.rvb). Use for visualizing large 3-D models in the
Result Viewer.
::: Convert Data to Binary ~ ~
You may convert data from a ' ,010 result frle to a binary fOlmat to provide
a faster visuaization in the Result Viewer, Convert data from file:
c:\noodel.\injwel.nIo
Check the parameters you want to convert

P Temperature r PTessure P POIosity P Permeabi~y r Density
r Head r Velocity [\Ix) r Velocity [\Iy) r Velody [\Iz)
Fig. 3.68. The Convert Data to Binary dialog box
Convert TecPlot® Files ... : Opens the Rewrite TecPlot® Result Files dialog box
(Fig. 3.69) which may be used to read specified components of the SHEMAT out-
put file (* .plt) and store the results in a second file (* .plt_l) in TecPlot® format.
Use this dialog box if you want to insert titles for the parameters which TecPlot®
can process while displaying the parameter and to add, subtract, multiply, or di-
vide the data by user-specified values, e.g. to change their dimension.
::: ReWrite TecPlot Result Flies :;
C:\M odels\waiwer a. pit

Browse I~
C:\M odels\waiwer a_1 .pk
Rewrite I~
~ X-Y-Z
~ Minerals 1134.16 ICMIN2 IMolar Weight
~ Head IHydraulic Head ~ F3

~ Permeabiity IPermeabrlity ~ F3
~ Elements IpH INa Ica
IC5 1C6 ICB
IC9 Ivalue
Fig. 3.69. The Rewrite TecPlot® Result Files dialog box
3.3.11 Help
The content of this chapter is also available as online help while running Process-
ing SHEMAT.
4 Advanced Features
Michael Kuhn and Hansgeorg Pape
Compared to other reactive transport codes SHEMAT offers special and advanced
features in respect to the (1) simulation of chemical reactions at elevated tempera-
ture and high ionic strength of the solution, and (2) coupling of reaction, flow, and
transport via a novel and calibrated fractal relationship between porosity and
permeability.
4.1 Chemical Equilibrium Speciation for Brines at High

Temperatures and Ionic Strength
Michael Kuhn
Precipitation and dissolution of minerals can cause problems when mining heat
from hot, saline brines in doublet installations. Scaling may cause problems in the
technical installations, and chemical reactions, both in the reservoir fluid itself and
between reservoir rock and fluid, may worsen the properties of the reservoir.
Low enthalpy geothermal heat is frequently produced in doublet installations
from deep aquifers. Here, hot water is pumped from a production well and cooled
down in a heat exchanger, which passes on the produced heat to a secondary dis-
trict heating water cycle. As a rule, the cooled water has to be re-injected into the
aquifer in order to maintain the reservoir pressure. This permits to optimize the
use of energy (Darwis et al. 1995), and helps to protect the environment from the
saline brines. In their majority thermal waters are highly saline brines (with at
least 100 g L- 1 of total dissolved solids), which additionally often contain toxic
elements like boron, arsenic, or heavy metals (Weres 1988). Therefore, the cooled
brines cannot be discharged at the surface. Experience from the petroleum and
geothermal industry indicates, that re-injection of the cooled, highly saline solu-
tions into sandstone aquifers often leads to a permeability reduction in the reser-
voir rock (Ungemach 1983). As a consequence, the re-injection pressure has to be
increased in order to maintain the flow rate. However, the re-injection pressure
cannot be increased arbitrarily. In the long run, this cuts down the productivity of
the heat mining system.
In this context, permeability reduction can be brought about by two mecha-
nisms: (1) pore throats may be plugged by particles either introduced into the for-
mation or eroded by the injected water (Vernoux and Ochi 1994; Kuhn et al.
1998), or (2) the flow path may be impaired by precipitation of minerals due to
concentration, pressure, or temperature differences between injected and forma-
tion water. The precipitates of some minerals are colloids, such as iron hydroxides
(Potter et al. 1981), silica (Brown et al. 1995), and heavy metal sulfides (Akaku
154 Michael KUhn and Hansgeorg Pape
1990). Other minerals precipitate as crystals, such as anhydrite (Akaku 1990), cal-
cite (Sanyal et al. 1985), and barite (Vinchon et al. 1993).
Under in situ conditions, geothermal reservoir brines are in equilibrium with
co-existing mineral phases or close to saturation. In the north German sedimentary
basin, as an example, this is the case for earth alkaline sulfates and carbonates. In-
jecting cool water into hot reservoirs disturbs the chemical equilibrium between
fluid and reactive minerals. This may trigger temperature induced dissolution or
precipitation. Predicting the permeability changes caused by chemical reactions in
these aquifers over the entire period of operation requires an understanding of the
complex, often non-linear interaction of the involved processes, such as flow, heat
transfer, transport of dissolved species, and chemical reactions. This can be ac-
complished only by numerical simulation. Therefore, a new chemical reaction
model based on Pitzer's formalism (Pitzer 1991) for brines at high temperature
and ionic strength was incorporated into the numerical flow, heat, and mass trans-
port code SHEMAT (Clauser and Villinger 1990).
4.1.1 Activity calculations
Precipitation reactions, such as might occur during the operation of a geothermal

installation, can be estimated using saturation indices calculated on the basis of
data from chemical analyses. The saturation index, SI, reflects the saturation state
of a solution with respect to a mineral phase. It is defined as:
IAP
SI=log- (4.1.1 )
K
In Eq. (4.1.1) the ion activity product lAP is the product of the "effective
concentrations" of the dissolved species i, the so-called activities ai (see below). It
is compared to the equilibrium constant K defined by the solubility product of the
mineral, which is the product of the equilibrium activities. If SI is positive, the
mineral is supersaturated and may precipitate. A mineral phase is in thermody-
namic equilibrium with a specific brine only if the saturation index is equal to
zero. However, fluids with saturation indices -0.2 :s; SI :s; 0.2 are also called satu-
rated solutions by Langmuir and Melchior (1985), whereas Monnin and Ramboz
(1996) specify tighter limits of -0.05 :s; SI :s; 0.05. A negative saturation index indi-
cates under-saturation with respect to a mineral. The main task in calculating satu-
ration indices is to determine the activities:
A concentration Ci is converted to an activity ai using the activity coefficient ¥[:
(4.1.2)
In highly diluted solutions (i.e. for vanishing concentrations Ci), the ionic inter-
actions, reflected by ¥i, become negligibly small (¥i =1). Then the system behaves
as an ideal solution, i.e. without any ionic interaction. In this case, the activity of a
species corresponds to its concentration in the solution. In real solutions there is
electrostatic interaction between ions, and ¥i -:f- 1. The Debye-Huckel equation
4 Advanced Features 155
(Debye and Hlickel 1923) provides an approximation for the activity coefficients
in diluted solutions by taking into account the long-range Coulomb forces:
(4.1.3)
A and B are temperature dependent constants, I is ionic strength, a~ is an ion-

specific parameter, determined with respect to "mean-salt" activity coefficients
(Pytkowicz 1983), and Zj is the specific charge. The ionic strength is given by:
1 2
I=-Im
2 j z 1 1
(4.1.4)
where mj is the molality, i.e. the concentration in mol of substance per kilogram of
water.
For calculating species activities in solutions of higher ionic strength, an ion in-
teraction model was developed by Kenneth Pitzer and his associates in the 1970s
(Pitzer 1973, 1975; Pitzer and Mayorga 1973, 1974; Pitzer and Kim 1974). This
semi-empirical approach combines the Debye-Huckel equation with additional
terms and describes the concentration dependence of the Gibbs energy for non-
ideal conditions. The free excess Gibbs energy Gex indicating the difference be-
tween ideal and real Gibbs energy is written in form of a virial equation (i.e. a
power series expansion):
Gex
- - - = f(l)+ IImj m B(I)+ IIImj mj m k 'P jjk + ... , (4.1.5)
Ww RT j j J j j k
with water mass ww, ionic strength I, and molality m of species i, j, and k. The
first term comprises the Debye-Huckellaw, which accounts for the dependence on
the ionic strength and not on the individual parameters of the solution. It describes
the electrostatic far field interactions. The second virial coefficient B represents
the specific binary, near-field interactions between pairs of components i and j in
the solution. The corresponding ternary interactions between components i, j, and
k are described by the third virial coefficient 'P. In the limit of an ideally diluted
solution, the second and higher terms vanish, and the equation yields the Debye-
Huckel law. The series of virial coefficients can be extended to higher orders but
the first three virial coefficients are sufficient to describe solutions of high salinity
(Pitzer 1991). The activity coefficient is the derivative of Eq. (4.1.5) with respect
to mj and is calculated from
InYM = z~ F + I ill a (2 BMa +Z CMa )+ Iille (2 cD Mc + I ill a 'I'Mea)

a a
C
(4.1.6)
+IIilla ill a, 'I'aa'M +JZMJ IIille illa Cea
a< a' c a
for the cations and from
Inyx =z~ F+Iille

c a e
( 2Bex +ZCex)+Iilla (2cD xa + I ill, 'I'xae)
(4.1. 7)
+IIille ille' 'I',,'x +JzxJIIille illa Cea
c< c' c a
for the anions. Here, m is the molality of an ion, with indices M, c and c' for
cations and X, a, and a' for anions. The double summations c<c' and a<a' refer to
all pairs of different cations and anions. The function F contains an adapted form
of the Debye-Huckel equation as well as the derivatives of the second virial coef-
ficient with respect to the ionic strength:
F=-A~[ 1+.ji.ji+2
bIb
ln (1+b.ji)]+IIm m B'
cae a ca
(4.1.8)
+IIme me' <[>~c' + IIma rna' <[>:a'
c< c' a< a'
where A~ = 1400684 (pw/(DT)r is the Debye-Huckel parameter, Pw water

density, and D the static dielectric constant of pure water. The coefficients B (Eqs.
4.1.6 and 4.1. 7) and B' (Eq. 4.1.8) are defined as:
BMX = ~~~ + ~~x g( u] .ji) + ~~~ g( u 2 .ji)

(4.1.9)
B' [{(l) g' (u] .ji) (2) g' (u 2 .ji)
MX - I-'MX I + ~MX
For any salt containing a monovalent ion, values for u] and U2 are u] = 2 and
U2 = 0 (Pitzer 1973), while for 2-2 electrolytes and higher valence types the corre-
sponding values are u] = 1.4 and U2 = 12.0 (Pitzer and Silvester 1976). The nmc-
tions g and g' are defined as:
g(x) = 2[1-(l+x)e- x ]/x 2

(4.1.10)
g'(x) = -2[1-(I+x+x 2 /2)e- x J;x 2
where x=u-YI. In principle, the coefficient C (Eqs. 4.1.6 and 4.1.7) depends on
the ionic strength, but only Phutela and Pitzer (1986) provide experimental evi-
dence for this. Therefore C is defined according to Pitzer (1991) neglecting the in-
fluence of ionic strength:
(4.1.11)
The coefficient Z for CMa and Ccx in Eqs. (4.1.6) and (4.1.7) is given by:
(4.1.12)
The thermodynamic properties of aqueous solutions containing a single salt, i.e.

binary systems, depend only on the interaction parameters ~(O), ~(l), ~(2), and C'v
which define the variables Band C. The parameters <[> and '¥ (Eqs. 4.1.6 and
4.1.7) as well as <[>' (Eq. 4.1.8) correspond to aqueous mixtures of two salts, i.e.
ternary systems. The parameters <[> and <[>' account for cation-cation and anion-
anion interactions, the parameter 'P for cation-cation-anion and anion-anion-cation

interactions.
The parameters <l>ij and <l>'ij are defined by:
and (4.1.13)
where 0 i j is the only adjustable parameter and is defined for each pair of cat-
ions and each pair of anions. The terms E 0 i j(I) and E 0'i j(I) account for electro-
static mixing effects of unsymmetrical (with respect to charge) cation-cation and
anion-anion pairs defined by Pitzer (1975). The values of E 0 ij (I) and EWiiI) de-
pend only on the charge of the ions and the ionic strength of the solution. They are
equal to zero if the corresponding cation or anion pairs i and j possess the same
charge. The parameters 'Pi j k are introduced for different combinations of two
cations and one anion or two anions and one cation. 'P is derived from data of so-
lutions containing two salts in the same way as 0 ij .
4.1.2 Comparison of the Pitzer and Debye-Huckel Models
An ideal model for calculating activity coefficients in geochemical or engineering

applications would have the following properties: (1) consistency with the laws of
thermodynamics; (2) compact mathematical form; (3) high accuracy over wide
ranges of temperature, pressure, and concentration; (4) applicability to systems in-
cluding most of the elements of the periodic table. Unfortunately, none of the cur-
rently existing models satisfies all of these requirements.
The Pitzer and the Debye-Huckel model represent different approaches to the
complex problem of calculating ion activities. Debye and Hiickel described (1) the
solvent of an ionic solution as an ideal dielectric fluid without structure, and (2)
the solutes as uniform spherical ions with charges located at their centers. The far-
field Coulomb forces, which depend only on the ionic charge, cause each ion to be
surrounded by a fluctuating group of ions, the ionic sphere. Pitzer extends the De-
bye-Hucke1 theory and develops an empirical model of complex solutions which
incorporates element-specific ion interactions, based on data of simpler binary and
ternary systems containing one salt or two salts, respectively.
Due to its internal consistency and achievable calculation accuracy, the Pitzer
equations currently represent the most promising approach for calculating ion ac-
tivities in brines (Wolery and Jackson 1990).
As a typical example, Fig. 4.1.1 shows the solubility of gypsum in sodium chlo-
ride solutions at 25 DC, calculated according to both the Debye-Huckel and the
Pitzer model. Open and full circles represent data of Block and Waters (1968) and
Marshall and Slusher (1966), respectively. It is quite obvious that for concentra-
tions larger than 0.5 mol kg-I of sodium chloride in the solution, only the Pitzer
equations yield correct results. Therefore, Debye-Huckel chemical reaction model-
ing cannot be applied to geothermal brines with sufficient accuracy. Hence, aque-
ous speciation and mineral solubility calculations were based on the Pitzer formal-
ism (Pitzer 1991) when developing a new chemical reaction module for the nu-
merical simulation model SHEMAT (Clauser and Villinger 1990).
7.0
6.0
o
•
-
'b
... 5.0
...." - - - - ... -- ........
--- --
Cl
~ 4.0
"0
.§.
E 3.0
:::I
til
Co
- Pitzer-Equations
~ 2.0
- 'Debye-Hiickel Theory
o Block & Waters (1968)
1.0
• Marshall & Slusher (1966)
0.0
0 2 3 4 5 6 7 8
NaCI [mol/kg]
Fig. 4.1.1. Gypsum solubility at 25°C as a function of sodium chloride concentration (both
in mol kg 1) according to the Debye-HUckel theory as well as the Pitzer equations. Open
and full circles show data of Block and Waters (1968) and Marschall and Slusher (1966),
respectively.
4.1.3 Chemical Module based on Pitzer's Equations
The numerical model SHEMAT contains a chemical reaction model, which is a

modification of the geochemical simulation code PHRQPITZ (Plummer et al.
1988). The PHRQPITZ model implements the equations and Pitzer interaction pa-
rameters presented by Harvie and Weare (1980) and Harvie et al. (1984). The
code comes with a partially validated data base for 25°C and includes the system
Na-K-Mg-Ca-H-CI-S04-0H-HCOrC03-COTHzO.
In geothermal applications, valid chemical calculations are required at tempera-
tures far beyond 25°C. In the specific case of north Germany, as an example,
temperatures are encountered in a range of 0 - 150°C. An extensive literature
survey yielded data for varying elements and temperatures ranging from -60 °C to
350°C, mainly in the range 25 - 250°C (Table 4.1.). These data were used to ex-
tend the basic PHRQPITZ code so that now temperature dependent Pitzer coeffi-
cients can be calculated.
The following equation is widely used in the literature quoted above to describe
the temperature dependence of the Pitzer ion interaction parameters:
( ) a3 () as 2 a7 ag
PT=a,+a 2 T+-+a4 lnT+( )+a6 T+( )+( ) (4.1.14)
T T-263 680-T T-227
Temperature dependent equations for various Pitzer ion interaction parameters

peT) were derived from a fit of the isothermal parameter values to temperature us-
ing Eq. (4.1.14). Table 4.1.1 lists the different chemical systems for which Pitzer
interaction parameters at different temperature levels were determined this way.
Table 4.1.1. Authors, reference number R (see Table 4.1.2 and Table 4.1.3), and chemical
system for which Pitzer interaction parameters were determined for specified temperatures.
Authors R S~stem
Greenberg and Moller (1989) 1 Na-K-Ca-Cl-S0 4 (0 - 250°C)
Spencer et al. (1990) 2 Mg-Cl-S04 (-60 - 25°C)
Pabalan and Pitzer (1987a) 3 Mg-Cl-S0 4 (25 - 250°C)
Pabalan and Pitzer (1987b) 4 Na-OH (0 - 350°C)
Holmes et al. (1987) 5 H-Cl (:S 350°C)
Holmes and Mesmer (1992) 6 H-HS04-S04 (25 - 200°C)
Harvie et al. (1984) 7 HCOrCOrSOiNa/K/Mg/CalH (@25°C)
He and Morse (1993) 8 Na-K-Ca-Mg-Cl-S04-H 2C0 3 (0 - 90°C)
Azaroual et al. (1997) 9 Na-K-Ca-Mg-Cl-S04-HCO r SiOT H20 (:S 250°)
Monnin ~1999) 10 Na-K-Ca-M~-Ba-Sr-Cl-S04-H20 (25 - 200°C)
Here, peT) denotes any of the Pitzer ion interaction parameters, al - ag are the
temperature coefficients, and T is the absolute temperature. In PHRQPITZ, those
terms in Eq. (4.1.14) are dropped which represent critical and super-cooling tem-
perature regions outside our temperature range of interest (Plummer et al. 1988).
Eq. (4.1.15) shows the resulting temperature dependence P(T) in terms of the re-
maining temperature coefficients Cl - cs, where TR = 298.15 K is the reference
temperature. The coefficient Cl represents the value of the Pitzer ion interaction
parameter peTR) at T R:
(4.1.15)
Table 4.1.2 lists the Pitzer interaction parameters and their coefficients of tem-
perature dependence (Cl - cs) as they are implemented in the chemical module of
SHEMAT. The Standard deviation cr between literature values for the temperature
dependent Pitzer interaction parameters based on Eq. (4.1.14) and those deter-
mined by fitting Eq. (4.1.15) to the data is defined by:
cr = t(P(i)Eq.(4.14) - P(i)Eq.(4.15)
1=1
rIn (4.1.16)
The temperature dependent functions of the ion interaction parameters defined by

Eqs. (4.1.14) and (4.1.15) agree very well in spite of the reduced number of tem-
perature coefficients used in Eq. (4.1.15). This is illustrated in Fig. 4.1.2 for ion
interaction parameters of Ba-Cl and COr Mg-S0 4. This kind of validation was
performed for all ion interaction parameters.
Table 4.1.3 contains additional Pitzer interaction parameters, which are imple-
mented without temperature dependence, following He and Morse (1993).
Thus a data base of Pitzer interaction parameters is provided for the system Na-
K-Mg-Ca-Ba-Sr-Si-H-Cl-S04-0H-(HC03-C03-C02)-H20 which is valid for the
temperature range 0 - 150 DC. The Pitzer treatment is largely based on data of
Greenberg and Moller (1989). However, data from He and Morse (1993) for the
incorporated carbonic acid system (shown in parentheses in the list above) is only
valid for the temperature range 0 - 90 DC. Last of all, the data base is extended
with Pitzer interaction parameters for the elements Ba and Sr (Monnin 1999) as
well as Si (Azaroual et al. 1997).
The data base set up this way was partially validated as described above. How-
ever, it should be kept in mind that merging Pitzer interaction parameters from dif-
ferent sources may lead to inconsistencies in the parameter sets and significant ac-
curacy deterioration. As such the present model has to be verified by potential
users calculating systems different from the ones specified below.
Table 4.1.2. Pitzer ion interaction parameters and their temperature coefficients C1 - Cs in
Eq. (4.1.15) as adapted from the literature (cf. "R" with Table 4.1.1 for the original source)
and implemented in SHEMA T; c] is the value of the interaction parameter at the reference
temperature of25 DC; a from Eq. (4.1.16) is calculated from the difference between the lit-
erature values based on Eq. (4.l.l4) and their refit to Eq. (4.l.l5).
Parameters R C, (25°C) C, C, C. Cs cr
~(O)Na_Cl 7.5359IE-02 -2.36974E+03 -1.79464E+OI 4.67000E-02 -2.08219E-05 8.02E-05
~(O)K-Cl 4.80800E-02 -7.58485E+02 -4.70624E+00 1.00721E-02 -3.75994E-06 3.94E-1O
~(O) Mg-Cl 3 3.51 088E-0 I 2.38419E-06 4.6566IE-09 -9.31654E-04 5.93915E-07 7.12E-IO
~(O) Ca-Cl 3.05320E-OI -2. I 7620E+04 -1.85146E+02 5.2340IE-01 -2.45985E-04 2.5IE-03
~(O) Sr-Cl 10 0.283440975 -512.2149976 2.0780 I E-08 -0.01095575 9.44275E-06 4.27E-12
~(O) Ba-Cl 10 0.290748207 -1336.530013 -5.302131123 0.0006375 4.60872E-06 4.76E-IO
~(O)Na-S04 I 1.86933E-02 -1.97239E+04 -1.60348E+02 4.3705IE-OI -1.98804E-04 1.82E-03
~(O) K-S04 5.55358E-02 -1.41 843E+03 -6.74729E+00 8.26907E-03 -2.52243E-13 5.70E-1O
~(O) Mg-S04 2.15092E-OI -5.46923E+03 -4.22887E+OI 1. 06604 E-O I -4.29019E-05 2.95E-04
~(O)Na-OH 4 9.1900IE-02 6.5919IE+03 6.14228E+OI -1.86361 E-O I 9.20267E-05 3.05E-03
~(O) Na-HCO, 8 2.8002IE-02 6.82886E+02 6.89959E+00 -1.44593E-02 2.64233E-13 2.64E-II
~(O)K-HCOJ 8 -1.07023E-02 -7.02620E-04 -4.70504E-06 1.00000E-03 -1.0658IE-14 8.6IE-IO
~(O) Mg-HCO, 8 -9.31256E-03 -2.73406E+05 -2.60712E+03 8.25084E+00 -4.34000E-03 1.49E-08
~(O) Ca-HCO, 8 1.82545E-OI -5.7652IE+05 -5.66112E+03 1.84473E+OI -9.98900E-03 3.66E-08
~(O)Na-COJ 8 3.62048E-02 1.1 0838E +03 1.11986E+OI -2.33017E-02 4.27658E-13 9.69E-ll
~(O) K-CO, 1.28800E-01 1.40667E-05 3.72529E-09 1.1 0000E-03 -7.10543E-15 2.80E-09
~(1)Na-Cl 2.77031 E-O I -4.80698E+03 -3.92387E+OI 1.06571E-OI -4.7139IE-05 1.97E-04
~(I)K-Cl I 2.18025E-Ol -6.59453E+03 -5.39339E+OI 1.47670E-OI -6.61920E-05 2.76E-04
~(1)Mg_CI 3 1.65119E+00 -2.28882E-05 1.49012E-08 -1. 094 3 8E-02 2.60169E-05 5.08E-09
~(I) Ca-Cl l.70813E+00 -1.7166iE-05 2.98023E-08 -1.54170E-02 3.1791OE-05 4.95E-09
Parameters R C, Cs (J
p(l) Sr-CI 10 1.625584216 -1064.593008 6.70552E-08 -0.0336065 4.24357E-05 7.42E-1O

p(l) Ba-CI 10 1.250020317 4374.11002 15.87517039 0.003224999 -6.77403E-06 l.32E-08
p(l)H-CI 0.2945 o 0 IA19E-04 o 0.0
p(l) Na-S04 1.09940E+00 -1.52214E+04 -1.12685E+02 2.87135E-OI -1.2469IE-04 8.38E-04
p(I)K-S04 7.96385E-Ol 2.06713E+03 -5.96046E-08 2.35793E-02 -9.94760E-14 3.15E-09
p(l)Mg-S04 3 .36625E+00 -5.77887E+03 3A2727E-07 -1.47980E-OI 1.57607E-04 1.73E-08
p(l)Na-OH 4 2.5300IE-01 -1.02942E+04 -8.59606E+OI 2.39060E-OI -1.07959E-04 5.44E-09
p(l)Na-HCOJ 8 4A0052E-02 1.12939E+03 1.14109E+OI -2A4673E-02 4.38760E-13 1.79E-09
p(l)K-HCOJ 8 4.78002E-02 9.32455E-04 6. I 5790E-06 1.09999E-03 -1.77636E-14 3.76E-09
p(l)Mg-HCOJ 8 8.0474IE-OI 3.2032IE+06 2.99272E+04 -9.27779E+OI 4.77642E-02 3.78E-08
p(l)Ca-HCO] 8 3.00039E-OI 2.64922E+04 1.83132E+02 -3.72588E-OI 8.96910E-05 2.52E-09
p(l)Na-CO] 8 l.51207E +00 4A1251E+03 4.45821E+OI -9.98912E-02 1.73372E-12 1.14E-08
p(l)K-CO] 8 1.43300E+00 1.17874E-03 5.96046E-08 4.36000E-03 2.84217E-14 7.20E-09
p(') Mg-S04 -3.27753E+OI -9.97546E+05 -1.101 52E+04 4.17733E+OI -2.72804E-02 l.26E-02
p(') Ca-S04 -1.00108E+OI -1.52588E-03 -9.53674E-07 4.0043JE-OI 1.81899E-12 7.45E-07
C' Na-Cl 1.40794E-03 3.5 II 22E+02 2.741 84E+00 -7.33724E-03 3.31819E-06 l.36E-05
C' K-CI I -7.87999E-04 9.12712E+OI 5.86450E-OI -1.29808E-03 4.95714E-07 3A6E-II
C'Mg-CI 3 6.50689E-03 4.0233IE-07 1.16415 E-09 -2.49949E-04 2.4183IE-07 l.39E-1O
C' Ca-CI 2.34218E-03 1.95526E+03 1.65554E+OI -4.68850E-02 2.20465E-05 2.39E-04
C'Sr-CI 10 -0.000314996 4.512230143 o 4.54747E-13 1.11022E-16 4.72E-ll
C' Ba-Cl 10 -0.030466886 1140.833151 8.093666674 -0.018660049 7.03389E-06 4.78E-06
C' Na-S04 I 6.29815E-03 -3.89497E+02 -5.66272E+00 2.12197E-02 -1.19512E-05 2.49E-04
C'Mg-S04 3 2.79193E-02 1.64736E+03 1.38756E+OI -3.9005IE-02 1.78328E-05 3.33E-05
C'Na-OH 4 3.61013E-03 -3.58353E+02 -3.42983E+00 1.04541E-02 -5.16145E-06 1.76E-04
C'Na-S04 6.29815E-03 -3.89497E+02 -5.66272E+00 2.12197E-02 -1.19512E-05 2.49E-04
C'Mg-S04 3 2.79193E-02 1.64736E+03 l.38756E+OI -3.9005IE-02 l.78328E-05 3.33E-05
C'Na-OH 4 3.61013E-03 -3.58353E+02 -3.42983E+00 1.04541E-02 -5.16145E-06 1.76E-04
8 Na-K I -3.20349E-03 1.40213E+OI -2.32831 E-I 0 l.36424E-12 -2.22045E-16 1.57E-1O
A Na-H,COJ 8 8. I 4744E-02 1.09399E+05 1.04702E+03 -3.32657E+00 1.75320E-03 8.17E-IO
AK-H,CO] 8 4.49422E-02 -5.59542E+04 -5.46074E+02 l.76701E+00 -9.48700E-04 2.90E-09
A Mg-H,CO] 8 1.44733E-OI 3.S8947E+03 1.04345E+02 -5.41843E-OI 3.88120E-04 7.27E-ll
ACa-H,CO] 8 1.64379E-OI 2.45542E+05 2.4525IE+03 -8.10156E+00 4.42472E-03 9.12E-09
ACI-H,CO] 8 2.04804E-02 -3.3 I 596E+04 -3.15828E+02 9.96433E-OI -5.21220E-04 1.03E-09
A S04-H,CO] 8 1.38973E-01 -3.39278E+04 -4.57016E+02 1.82709E+00 -1.14272E-03 7.76E-09
A Na-SiO, 9 0.092500052 -961.1272755 -7.832730047 0.020632273 -9.11 756E-06 1.86E-05
AK-SiO, 9 0.032239999 749.3664763 5.637908168 -0.014390482 6.13277E-06 7.95E-06
A Mg-SiO, 9 0.292481636 -2227.025299 -19.62053046 0.057037085 -2.8213IE-05 1.60E-04
A Ca-SiO, 9 0.292481636 -2227.025299 -19.62053046 0.057037085 -2.8213IE-05 1.60E-04
A S04-SiO, 9 -0.139627272 -2183.086038 -18.11408045 0.051102344 -2.4427E-05 6.8IE-05
A HCOrSiO, 9 0.015998085 831.1168259 7.037341963 -0.0201729 9.6735E-06 3.52E-05
~ H-CI-H,COJ -4.70519E-03 1.63344E+04 1.52384E+02 -4.70474E-OI 2.40526E-04 9.39E-II
~ Na-CI-H,CO] 8 -5.71 530E-04 6.87903E+03 7.3745IE+OI -2.58005E-0l 1.47823E-04 6.20E-II
~ K-CI-H,CO] 8 -1.20697E-02 6.85326E+03 7.37998E+OI -2.5789IE-OI 1.47333E-04 4.04E-IO
~ Ca-CI-H,CO] 8 -1.41310E-02 5.25684E+03 2.73775E+OI -1.80020E-02 -2.4 7349E-05 6.18E-1O
~ Mg-CI-H,CO] 8 -9.84695E-03 2.77268E+04 2.53623E+02 -7.72286E-OI 3.91603E-04 4.87E-1O
~ Na-S04-H,CO] -3.74535E-02 -1.39908E+06 -1.26303E+04 3. 79305E +0 I -1.89473E-02 l.36E-08
~ K-S04-H,CO] -3.57567E-04 3.07569E+04 6.1 I 376E+02 -2.86076E+00 1.95109E-03 4.9IE-09
~Mg-S04-H2CO] -4.1 5864E-02 1.43163E+05 1.4 I 230E+03 -4.60833E+00 2.4892IE-03 5.15E-09
162 Michael Kuhn and Hansgeorg Pape
Table 4.1.3. Pitzer interaction parameters implemented in SHEMAT without temperature

dependence (see column "R" in Table 4.1.1 for the original source).
Parameter R Value Parameter R Value Parameter R Value

~(O) MgOH-CI 7 -0.1 ~(O) H-CI 7 0.1775 ~(O) Ca-S04 O.oI5
~(O) H-S04 7 0.0298 ~(O) Na-HS04 7 0.0454 ~(O) K-HS04 7 -0.0003
~(O) Mg-HS04 7 0.4746 ~(O) Ca-HSO. 7 0.2145 ~(O) H-HSO. 7 0.2065
~(O)K_OH 7 0.1298 ~(O)Ca-OH 7 -0.1747 ~(1) MgOH-CI 7 1.658
~(l) Ca-S04 3.0 ~(l)Na-HSO. 7 0.398 ~(I)K-HSO. 7 0.1735
~(l) Mg-HS04 7 1.729 ~(l) Ca-HS04 7 2.53 ~(l)H-HS04 7 0.5556
~(l)K-OH 7 0.32 ~(l) Ca-OH 7 -0.2303 ~(2)Ca-OH 7 -5.72
CIH-CI 7 0.0008 CI H-S04 7 0.0438 CIK-OH 7 0.0041
CIK-HCOl 7 -0.008 CINa-COl 8 0.0052 CIK-COl 8 0.0005
eMg-Na 3 0.07 e Ca-Na 0.05 e Sr-Na 10 0.051
eH-Na 7 0.036 eCa-K I 0.1156 eH-K 7 0.005
eCa-Mg 7 0.007 eH-Mg 7 0.1 eH-Ca 7 0.092
e S04-CI I 0.07 e HSO.-CI 7 -0.006 eOH-Cl 3 -0.05
eHCOrCI 7 0.03 ecorcI 7 -0.02 e OH-S04 3 -0.013
eHCO l-S04 7 O.oI eco J-so4 7 0.02 eCOrOH 7 0.1
e COrHCOl 7 -0.04 A HS04-H,CO l 7 -0.003 IjINa-K-CI -0.0037
IjI Na-K-S04 I 0.0073 IjINa-K-HCO l 7 -0.003 IjINa-K-COl 7 0.003
IjI Na-Ca-Cl -0.003 IjINa-Ca-S04 -0.012 IjI Na-Mg-CI 317 -0.0149
IjINa-Sr-CI 10 -0.0021 IjI Na-Ba-CI 10 0.0128 IjINa-Mg-S04 7 -0.015
IjI Na-H-Cl 7 -0.004 IjINa-H-HS04 7 -0.0129 IjI K-Ca-CI -0.0432
IjIK-Mg-CI 317 -0.0264 IjI K-Mg-S04 7 -0.048 IjI K-H-CI 7 -0.011
IjI K-H-S04 7 0.197 IjIK-H-HS04 7 -0.0265 IjI Ca-Mg-Cl 7 -0.012
IjI Ca-Mg-S04 7 0.024 IjI Ca-H-Cl 7 -0.015 IjI Mg-MgOH-CI 7 0.028
IjIMg-H-CI 7 -0.011 IjIMg-H-S04 7 -0.0178 IjI CI-S04-Na -0.0091
IjI CI-S04-K 1 -0.0016 IjICI-S04-Ca -0.018 IjI CI-S04-Mg -0.008
IjI CI-HS04-Na 7 -0.006 IjI CI-HS04-H 7 0.013 IjICl-OH-Na 317 -0.0091
IjICI-OH-K 7 -0.006 IjICI-OH-Ca 7 -0.025 IjI CI-HCOJ-Na 7 -0.015
IjICI-HCOrMg 7 -0.096 IjI CI-COl-Na 7 0.0085 IjICI-COrK 7 0.004
IjI S04-HS04-Na 7 -0.0094 IjI S04-HS04-K 7 -0.0677 IjI S04-HS04-Mg 7 -0.0425
IjI SO.-OH-Na 317 -0.0126 IjI S04-0H-K 7 -0.05 IjI S04-HCOl-Na 7 -0.005
IjI S04-HCOr Mg 7 -0161 IjI S04-COr Na 7 -0.005 IjI SO.-COl-K 7 -0.009
IjIOH-COl-Na 7 -0.017 IjIOH-COrK 7 -0.01 IjIHCOrCOrNa 7 0.002
IjIHCOrCOrK 7 0.012
1.2 0.305
0.3
.". . I
-
0
~ -~
'" '0
0.295
.. ..
'0
0
0.29
. /
0.8
p
cCI) 0
, 0.285
.
0
'u , 0
,
/
IECI) 0.6
0.28
q
,
.
0 p C02·Mg-S04; He & Morse (1993); frtted by Eq. 4.1.14
,
0
0
U
"X
0.275
CI) 0.4 f----f- -C02·Mg-S04; fotted by Eq.4.1.15
.tI , 0
a: 0.27
-
;....-- 0 Bo-CI; Monnin (1999); fitted by Eq. 4.1.14
/
0.2 a, 0.265
- - -Bo-CI; fotted by Eq. 4.1.15 0
,a 0.26
0
<> ,
~ 0.255
-0.2 0.25
o 20 40 60 80 100 120 140
Temperature [0C}
Fig. 4.1.2. Comparison between ion interaction parameters from the literature based on fits
to Eq. (4.1.14) and the ones fitted to Eq. (4.1.15); examples shown are the binary and ter-
nary Pitzer coefficients ofBa-CI and C02-Mg-S04.
4.1.4 Specification of the Chemical Module
Temperature dependent solubilities

The chemical model and its input data set were checked for accuracy and possible
limits in respect to temperature and concentrations of mineral phases in sodium
chloride solutions. This verification comprised a comparison of model calculations
and available data. Because NaCI dominates most of the ground- and surface wa-
ters, the ternary sodium-potassium-chloride system was checked first. Fig. 4.1.3
shows the solubilities of halite and sylvite in the ternary system Na-K-Cl. There is
a good match between simulated data and measured data of Cornec and Krombach
(1932), Blasdale (1918), Ackoumov and Wassilijew (1932), and Bergmann and
Vlassov (1949).
The chemical model is used not only to calculate solubilities in the binary or
ternary system that make up the parameterization data base but also to predict
solubilities in more complex systems. Fig. 4.1.4 shows the solubility of anhydrite
for varying sodium chloride concentrations (system Na-Ca-CI-S04-H 20). The
simulations based on the Pitzer formalism agree well with data measured by
Blount and Dickson (1969) and Bock (1961). Also for the mineral barite there is a
good agreement (Fig. 4.1.5) between calculated solubilities and data measured by
Templeton (1960) and Blount (1977).
8
- - Pitzer formalism
7 o Cornec & Krombach (1932)
o Blasdale (1918)
6 11 Ackoumov & Wassilijew (1932)

Ci X Bergmann & Vlassov (1949)
:!!:
"0 5
.§.
C3IV 4
"1=
~ 3
iii
J:
2
O+-----,-----,---~r_--O'~~~~r__,~~~~~_r~~_r~--~
o 2 3 4 5 6 7 8 9 10
Sylvite-KCI [mol/kg]
Fig. 4.1.3. Comparison of simulated (full line) and measured data (symbols) of the solubil-
ity at 0, 40, 100, and 150°C of halite and sylvite in sodium chloride and potassium chloride
solutions, respectively, Towards the top the system is limited by the mineral halite, towards
the right by the mineral sylvite,
- Pitzer formalism + Core flooding experiment o Bock (1961) 50·C
11 Blount & Dickson (1969) 100·C 0 Blount & Dickson (1969) 150·C
0,05 +----------=___-~--_O-'""'""=_-=__-----___l
I
Ci
,;,:
O,04+-------~£n,_--------------------------------------------~
a
~ O,03t---~----------------~==~~~~~========~~~~~~~
t:t
.!
';:
~ O,02~f_--~~~~--------------_===::~~~-------L~~~~~=r
c:
<
0,01 +--+-----=-....,,-'------------------------------------------------1
0,00 +-----,-----,-----,-----,------,-------,,_-----,-------,-------,-----1
o 0,5 1,5 2 2,5 3 3,5 4 4,5 5
NaCI [mol/kg]
ity at 50, 100, and 150°C of anhydrite as a function of sodium chloride concentration,
0.5
0.5 - Pitzer formalism
------
0.4 - o Templeton (1960) 2S'C
Ci
~ 0.4 - o Blount (1977) 2S'C
~ 0
E 0.3 -
o Blount (1977) 100'C
§. 0
0
...
0.3 ~
/
II) 0
III
IJiI 0.2
.l!!
.;::
III 0.2 /0 0
III
0.1
;5' ~
0.1 dI~
0.0
V
o 2 3 4 5
NaCI [mol/kg]
ity at 25 DC and 100 DC of barite as a function of sodium chloride concentration.
80.0
70.0
,
Ci
~
~ 60.0
~ - Pitzer formalism
f--
~
o He & Morse O'C
E
§. 50.0 o He & Morse 2S'C r-
oo
II> 40.0 ~
--
~
'C
.;c
is 30.0
Io. 0
c:
-eo 20.0
~ ~ 0
o
III
~
10.0
0.0
0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0
NaCI [mol/kg]
ity at 0 DC and 25 DC of carbon dioxide as a function of sodium chloride concentration.
18
Iir... -e--Pitzer formalism

16 -
Ci
:!!: 14 ~ o He & Morse (1993) 50'C
-
'0
E
oS 12 ~ A He & Morse (1993) 75'C
-
~
o He & Morse (1993) 90'C
0 10
~
Q)
'C
'x0 8 ~
C 6
A
~
c
-
A
0
...
..c
III
4
O~ U
() 0
-0- 0
2
0
o 2 3 4 5 6 7
NaCI [mol/kg]
ity at 50, 75, and 90°C of carbon dioxide as a function of sodium chloride concentration.
0.20
-----
0.18
0.16 /: ~
,/
~ 0.14
'0
oS 0.12 ~
0
()
0.10 •
III
~ 0.08 Pitzer formalism -

'u
'i 0.06 • 0.0003 aIm pC02 • Linke and Seidell (1958) -
()
• 1 aIm pC02 - Linke and Seidell (1958) -
0.04
0.02
lL- I • • • • •
0.00
0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0
NaCI [mol/kg]
ity of calcite as a function of sodium chloride concentration at a CO 2 partial pressure of
0.0003 atm (atmospheric) and 1 atm ..
Fig. 4.1.6 to Fig. 4.1.8 show the solubility of carbon dioxide and calcite in
brines with varying concentrations of sodium chloride. The carbon dioxide solu-
bilities simulated for temperatures of 0, 25, 50, 75, and 90°C compare favorably
with the data measured by He and Morse (1993). Calcite solubility was simulated
for varying partial CO 2 pressures. Again, the results agree well with data measured
by Linke and Seidell (1958).
The solubility of amorphous silica is of great interest in hydrothermal processes
and geothermal energy exploitation. It is therefore included in the data sets of the
chemical module. Fig. 4.1.9 shows the solubility of silica as a function of the solu-
tion's sodium chloride concentration at temperatures of 100°C and 150°C. There
is an acceptable agreement between simulations and data measured by Chen and
Marshall (1982) up to sodium chloride concentrations of 2.5 mol kg-I. For higher
concentrations the Pitzer approach seems to underestimate the amorphous silica
solubility.
Table 4.1.4 lists the solubility products of the minerals halite, sylvite, anhydrite
(at 0.1 MPa and at 50 MPa), barite, calcite, and amorphous silica and gas phase
carbon dioxide as they are implemented in the chemical module of SHEMAT.
0.012,----------------------------,
- Pitzer formalism
0.01 -P-~----------_1
o Chen and Marshall (1982) " 100·C
o Chen and Marshall (1982)" 150·C
Ci 0.008 +-------"'~-----------------_1
::!! o
"0 o
E
::: 0.006 - t - - . : : ' - - - - - - - - - - - - - - " ' " - o o ; ; ; ; : : - - - - - - - ( J - - - - - - _ 1
C"
.!.
o 0.004 + - - - - - - - - - - " " " "___
iii =----U{J------------~--.;j
0.002 + - - - - - - - - - - - - - - - - - - - - - - - - = = - - - - 1
O+---,--,-----,---r--r---.--.---.--,--~
o 0.5 1.5 2 2.5 3 3.5 4 4.5 5

NaCI [mol/kg]
Fig. 4.1.9. Comparison of simulated (full line ) and measured data (symbols; Chen and Mar-
shall, 1982) of the solubility of amorphous silica as a function of the solution's sodium
chloride concentration at temperatures of 100 and 150°C.
168 Michael Kiihn and Hansgeorg Pape
Table 4.1.4. Solubility product K at 25°C and atmospheric pressure as implemented in the
chemical module of SHEMAT
Mineral/Phase Dissolution Reaction log K (25°C)

Halite NaCI B Na+ + cr 1.582
Sylvite KClBK+ +cr 0.911
Anhydrite CaS04 B Ca2++ sot -4.326
Anhydrite (@ 50 MPa) CaS04 B Ca2++ sol -4.079
Barite BaS04 B Ba2++ S042 -10.005
Carbon Dioxide H2C0 3 B 2 H+ + CO/ -1.468
Calcite CaC03 B Ca2++ C0 32- -8.406
Si02 (amorphous) Si02(a) + H20 B H4Si04 -2.71
Pressure dependent mineral solubilities

Besides temperature, pressure is the other variable of state, which controls chemi-
cal brine-rock interaction in geothermal reservoirs. Significant changes of solubil-
ity equilibria can be expected for reactions between a solution and its component
minerals (Aggarwal et al. 1990). Generally, mineral solubility increases with pres-
sure. Monnin and Ramboz (1996) showed that the dependence of a solution of an-
hydrite (CaS04) at 62°C on pressure in the range 50 -100 MPa is on the same or-
der as its temperature dependence. During heat mining in geothermal installations
a reservoir fluid experiences a pressure change from several tens of MPa within
the reservoir to 0.1-1 MPa at the surface. Such a pressure drop can result in a su-
per-saturation of the dissolved mineral phases. If not prevented, this may trigger
precipitation of minerals in the surface installations, leading to scaling in the worst
case. Upon re-injection, pressure increases above formation pressure. Thus, the
saturation indices decline, and also the potential risk of mineral precipitation.
In the literature there is a lack of pressure dependent Pitzer coefficients in gen-
eral and of solubility experiments investigating the pressure range 0.1-25 MPa in
particular. Monnin (1990) quantified the variations of the activity coefficients of
the aqueous solutes with respect to temperature and pressure and studied their
relevance. He tested a solution containing 3 moles of NaCI and 0.01 moles of
CaS04 at a confining pressure of 30 MPa and a temperature of 140°C (i.e. typical
oil field conditions). His results show that activity varies with pressure between
4 % and 14 %, depending on the salt. The change in the distribution of species
among the dissolved complexes is very small between 0.1 MPa and 30 MPa. Thus,
Monnin (1990) concludes that in this particular pressure range it is sufficient to
consider the pressure dependence only for the solubility constants.
The solubility constants used in the numerical calculations were adapted using
available anhydrite solubilities at 50 MPa. Fig. 4.1.1 0 shows the results for anhy-
drite solubilities as a function of temperature at atmospheric pressure and at 50
MPa.
\
0.04
0.035
\
,
-Simulation at 500 bar
Ci 0.03 -
~
..II: 0 Blount and Dickson (1969/1973)
~
oS - -Simulation at 1 bar
"-
0.025 -
($ 0 Block and Waters (1968)
~ 0.02
~
S ........ 0
.;: 0.015 ..... .... 0
~
'tI
» .... .....
.c ....
..... ....
-
~ 0.01
.........
........ ~
0.005
------C2... ----Q..--U._
~
;
0
o
30 50 70 90 110 130 150
Temperature [OC)
Fig. 4.1.10. Solubility of anhydrite as a function of temperature according to laboratory ex-

periments at atmospheric pressure (circles: Block and Waters, 1968) and at 50 MPa
(squares: Blount and Dickson, 1969; 1973) and simulations (broken line: at 0.1 MPa; full
line: at 50 MPa).
0.050
. --... ..... - -.. -.. . ..

0.045
,.
~ 0.040
.'
..-.
~
~ 0.035
E ..
,,
-:; 0.030
o
.-....-
.. /
~ 0.025
, 0 0
~
~ 0.020
'tI ,'/ -. Data set 100 bar
-
~ 0.015 -
0/
- - Data set 1 bar
c
cI: 0.010 0 Blount & Dickson (1969) -
0.005
• Core flooding Experiment -
0.000
o 2 3 4 5 6 7
NaCI [mol/kg)
Fig. 4.1.11. Solubility of anhydrite determined with solubility constants adapted for confin-
ing pressures of 0.1 MPa (broken line) and 10 MPa (full line). Circles denote data derived
from experiments of Blount and Dickson (1969), the full square data from a core flooding
experiment (Lajcsak and Meyn 1999), both performed at 10 MPa.
For calculating pressure dependent solubilities at various temperatures, the

temperature dependent Pitzer coefficients (Table 4.1.2) were used in the chemical
simulations as described above. The simulations show great influence of pressure
on the amount of dissolved anhydrite in the pressure range 1-50 MPa. It is there-
fore surprising, that the amount of anhydrite dissolved during a core flooding ex-
periment at 100°C (Lajcsak and Meyn 1999), as well as the laboratory results of
Blount and Dickson (1969, 1973), both performed at a pressure of 10 MPa, agree
well with the numerical results for atmospheric pressure (Fig. 4.1.11).
Geothermal reservoirs will often be in a depth of 1000-2500 m where pressure
is about 10-25 MPa. For this pressure range, no data are available from laboratory
experiments. Therefore, and because of the discrepancy discussed above, the in-
fluence of pressure is neglected in the chemical module and associated data set
implemented in SHEMAT. For the future it is planned to integrate pressure de-
pendent solubility products in SHEMAT and its data files as they become avail-
able.
4.2 Fractal Relation Between Porosity and Permeability:

Theory and Verification
Hangeorg Pape
4.2.1 Introduction
Porosity and permeability k are principal properties for characterizing a porous
medium in the equations for flow, heat, and mass transport. In numerical simula-
tions they must be specified for all cells of the grid. As a rule, porosity is more
readily available than permeability for different rock types. Both can be measured
on core samples in the laboratory. Further, porosity can be derived using standard
procedures from borehole measurements of other physical properties, such as
compressional wave velocity (sonic log), density, and nuclear magnetic resonance
(NMR). In contrast, permeability is generally derived from pumping tests, yield-
ing a larger scale average value, and, more recently, also from a special process-
ing of NMR logs. Alternatively, permeability can be estimated from porosity and
additional information of rock type and pore structure (see section 3.3.10).
Neither porosity nor permeability of a rock remain constant in time. In particu-
lar, chemical reactions between reservoir fluid and rock may cause dissolution and
precipitation of minerals. This induces changes in porosity and permeability. Only
the change in porosity can be calculated in a straightforward manner from the
change in mineral volume. The associated change in permeability, in contrast, de-
pends to a great extent on the structural changes of the rock's pore geometry. For
the same amount of a precipitated mineral, the associated change in permeability
will be much different if the precipitate covers the pore walls as a smooth layer or
if it forms a mineral lawn consisting of fine crystal needles.
In general there is no unique relationship between porosity and permeability.
However, in respect to numerical simulations of reactive flow, for instance, two
such relations are required: (l) one relationship to initialize the model in regions
where information on permeability is lacking, and (2) another relationship, gener-
ally different from the first one, for calculating permeability changes resulting
from chemically induced porosity changes.
As will be seen later, simple power laws can be used to describe the relation-
ship between porosity and permeability. Therefore, after a model is initialized
with porosity and permeability for a reactive flow simulation with SHEMAT, only
the exponents of the different power laws are required additionally for calculating
the permeability changes resulting from chemical reactions. This makes a coupled
reactive flow simulation quite straightforward.
4.2.2 Permeability Derived from Pore Space Models
The Kozeny-Cannan equation pennits to estimate penneability for a pore space

consisting of bundles of smooth capillaries or a cubic packing of smooth spheres.
This model has been successfully applied to unconsolidated sand and clean sand-
stone. Different models, however, are required to describe the relationship be-
tween porosity and penneability for a pore space with rough internal surfaces.
Therefore, new power-law relationships were developed which are based on a
study of the pore structure on the f..lm- to nm-scale and on a comprehensive set of
petrophysical and petrographical rock properties measured on different types of
sandstones. This new fractal pore-space model yields a theoretical relationship for
the penneability of an average type of consolidated sandstone where mechanical
compaction dominates (Pape et al. 1987a,b). If chemical compaction prevails,
typical relationships between porosity and penneability due to cementation can be
derived from percolation theory and network modeling (Bourby and Zinszner
1985; Mavko and Nur 1997; Bernabe 1982; David et al. 1990).
4.2.2.1 Porosity-Permeability Relationships for Smooth Pores
The fundamental Kozeny-Cannan equation (Kozeny, 1927; Cannan, 1937, 1948,

1956) relates penneability k to porosity ~ and tortuosity T as well as to the effec-
tive hydraulic pore radius reff of the capillary system:
k= !re~. (4.2.1)
T 8
In this equation it is assumed that the pores are bundles of smooth, cylindrical
but tortuous capillaries of radius reff (Fig. 4.2.1). Unfortunately, this mean model
radius cannot be detennined directly. However it can be substituted either by the
specific surface nonnalized by the pore volume Spor ,
(4.2.2)
or by the grain radius rgrain and the porosity ~ ,

2 rgrain ~
r = -,"-'--,- (4.2.3)
eff 3(1-~)'
In Eq. (4.2.2), the effective pore radius is calculated as twice the ratio of the model
capillary's volume and its surface. In analogy, Eq. (4.2.3) follows for a model po-
rous medium made up of smooth spherical grains (Fig. 4.2.2), if the ratio of the
sphere's volume to its surface, weighted by the void ratio ~/(l-~), is substituted
for lIS POf" in Eq. (4.2.2).
The ratio T/~ is equal to the fonnation factor F and can be determined from elec-
trical measurements. The reciprocal of the fonnation factor describes the effective
porosity with respect to transport processes such as fluid flow, electrical conduc-
tance, and diffusion. Numerical simulations on two-dimensional networks by
David (1993) showed, that the so-called 'network tortuosity' for hydraulic flow is
112 times larger than the 'network tortuosity' for electrical current. While this
should be kept in mind, it poses no real problems in fractal model theory since it is
mainly the exponents in the equations which are of interest. The coefficients are
determined by calibration with data.
Fig. 4.2.1. Porous medium model composed of smooth capillaries
If F is not available, a simple relationship between formation factor and poros-

ity can be applied, the so-called Archie's first law (Archie, 1942):
(4.2.4)
with A = 0.67 and m = 2 for an average sandstone.

Inserting Eqs. (4.2.2) and (4.2.3) into Eq. (4.2.1) yields the following modified
Kozeny-Carman equations:
(4.2.5)
and
2 ,1.3
k= rgrain 'l'
(4.2.6)
18 T (1_~)2
rgrain
Fig. 4.2.2. Porous medium model composed of smooth mineral spheres
However, Eqs. (4.2.5) and (4.2.6) do not yield a satisfactory fit to experimental
data of natural sandstones, except for very clean types with a large porosity. If the
grains are overgrown by secondary minerals during diagenesis, reff cannot be sub-
stituted by Eqs. (4.2.2) and (4.2.3). In this case the measures of the specific sur-
face - either measured directly or determined from the effective pore radius or the
grain radius - depend on the resolution power of the measuring processes. The
real specific surface and the model area corresponding to spheres of radius rgrain
are measured by a method with higher and lower resolution, respectively, com-
pared to the resolution of the flow process which is characterized by a resolution
length equal to reff . Therefore, the measured values of Spor and specific model
surface corresponding to spheres of radius rgrain need to be converted before they
can be inserted into Eqs. (4.2.2) and (4.2.3). The next paragraph shows how this
can be done.
4.2.2.2 Porosity-Permeability Relations based on Fractal Pore Space

Geometry
Petrophysical Data
Two different groups of petrophysical data were used: The first group is used for
calibration and covers the porosity-permeability spectrum for rocks ranging from
clean sandstones to shales. It consists of six data sets: (1) the one used by Pape et
al. (1987a,b) to derive the general fractal porosity-penneability relationship; (2) a
much more comprehensive one which had been compiled over a period of 15
years in East Gennan hydrocarbon industry laboratories (Iffland and Voigt,
1996). It comprises measured porosity and penneability as well as distributions of
pore radii and grain sizes. The next three data sets consist of porosity and penne-
ability only: (3) shaly sandstone (Kulenkampff, 1994; Debschiitz, 1995);
(4) kaolinite (Michaels and Lin, 1954); (5) shales (Schloemer and Krooss, 1997);
(6) unconsolidated sand (Schopper, 1967) for estimating the beginning of diagene-
sis of sandstone.
A second group of additional data was used to demonstrate how the calibrated po-
rosity-penneability relationships can be used to predict penneability from porosity
logs. It consists of porosity and penneability measured on different types of sand-
stone.
grain
grain of index 0
with radius rgrain
Fig. 4.2.3. Cartoon showing a sedimentary rock according to the "pigeon hole" model
(Pape et al. 1987a) composed of geometrical pores with radius rsite and hydraulic capillaries
with an effective radius reff .
Fractal Pore Space Model for Porous Rocks

The "pigeon hole" model (Pape et al. 1987a) yields a particularly good description
for a pore space fonned by pores of radius rsite (Fig. 4.2.3). The grains as well as
the pores fonn a cascade of hemispherical sub-structures. The name of the model
refers to the shape of these structures when viewed from the pore space. The pores
are connected by hydraulic capillary channels of radius reff. The radii rgrain, rsite, and
reff are related by an empirical relation (Pape, et aI, 1984), which is valid for a
great variety of grain packings such as those found in sandstones (Korvin, 1992).
The basic structure of this model consists of two groups of spheres: the first one
represents the grains with radius rgrain> and the second one characterizes the pores
with radius rsite:
(4.2.7)
with CI = 0.39 if rgrain Ireff > 30.

These three radii are the size parameters of the porous medium.
The self-similarity of the pigeon hole model's cascade of hemispherical sub-
structures is expressed by the self-similarity ratio v = ri+l/ri < 1, where ri is the ra-
dius of the hemispheres of the i-th generation, and each of these is again parent to
N hemispheres of radius ri+ I. According to Mandelbrot (1977), fractal behaviour
follows from self-similarity, and the fractal dimension D is given by
D = 10g(N)/log(v-I). (4.2.8)
This fractal dimension D is identical to the Hausdorff-Besicovitch dimension, an

important quantity in measure theory. Therefore, many geometrical parameters of
the porous medium, such as internal surface and porosity, depend on the resolution
of the measuring method. The relations follow a non-integer power law. For in-
stance, the specific surface normalized to total pore volume Spar is given by:
(4.2.9)
where Al and A2 are the minimum lengths that can be resolved by the two methods
of measuring, and Dt =2 is the topological dimension of a surface. Comparing
corresponding couples of surface areas for different resolutions, Pape et al.
(1987a) used Eq. (4.2.9) for the normalized specific surface to determine the
average fractal dimension for a set of sandstone samples as D=2.36. Generally, D
varies between 2.0 and 2.5 for most rocks. D=2.36 is an average value
characteristic for northwest German hydrocarbon reservoir rocks. Deviations from
this value depend on the relative abundance of diagenetic structures. In particular,
a smaller value of D is found for clean sandstones with large porosities.
A further property of fractals is that they involve size distributions. For in-
stance, the pigeon hole model is composed of several classes of spherical bulges,
the "pigeon holes". These are measured by the mercury intrusion method as
"pseudo-capillaries". Typical distributions of sandstone pore radii exhibit a long
tailing towards smaller radii. In a log-log plot, this part of the curve has a linear
asymptote with a slope equal to Dt - D, where Dt =3 is the topological dimension of
a volume. This can also be expressed for the normalized specific surface, similar
to Eq. (4.2.9):
1 V(r,) ~ (1- V(r,) tJ O

),
(4.2.10)
where rl and r2 are the smallest radii of "pseudo-capillaries" which are completely
filled when the pore space is invaded by mercury up to the relative volumes V(rl)
and V(r2), respectively. For the median (R50) and the third quartile (R75) radius
ofthe pore radii, Eq. (4.2.10) for the relative volumes reads:
0.5 = 0.25 (R50/R75)(3.D) . (4.2.11)
According to Pape et ai. (1987a), even porosity ~ and tortuosity T can be re-
garded as fractal functions, where the radii rgrain and reff represent the yardsticks Al
and A2 for lower and higher resolution, respectively. Based on experimental data of
average sandstones, they expressed ~ and T by:
T = 1. 34 (rgram. /reff )0.67 (D-2) = 1. 34 (fgrain /feff )0.24 ' (4.2.12)
'"
'I' = 0 . 534 (rgram. /reff )OJ9(D-3) 05 (rgrain /reff )-025
::::. . , (4.2.13)
with D=2.36.
Further, reservoir sandstones are limited in tortuosity (see e.g. Kulenkampff,
1994). Therefore Eq. (4.2.13) is modified such that for large pore radii reffthe new
expression is identical to Eq. (4.2.13), and yields Tmax= 10 in the limit of reff ap-
proaching zero. This avoids extreme and umealistic tortuosites. This is realized by
Eq. (4.2.14) for the reciprocal of tortuosity in which the constant factor for the ra-
tio reff/rgrain was determined from a fit of data measured on Rotliegend sandstones
in northwest Germany (Kohler et aI., 1993):
T -I =01
•
+05(
•
/ . )0.67(D-2)
reff rgraIn • (4.2.14)
Theoretical Background for the Fractal Relationship Between Porosity and

Permeability
This derivation (Pape et al. 1999,2000) combines the Kozeny-Carman Eq. (4.2.1)
with the fractal pore space model by using the equations in the previous para-
graph. Neglecting slight differences in the exponents, Eqs. (4.2.12) and (4.2.13)
for tortuosity and porosity yield:
T "" 0.67/~ (4.2.15)

and
(4.2.16)
For the moment we neglect the limiting case of reff approaching zero, for which
Tmax=10.
Using the Kozeny-Carman Eq. (4.2.1), tortuosity, Eq. (4.2.15), and the effective
radius, Eq. (4.2.16) with the default value rgrain = 200 000 nm (an average grain ra-
dius in our sandstone data sets), k can now be written as
(4.2.17)
Eq. (4.2.17) for permeability defines a straight line asymptote in a log-log plot
of k versus <1>. It is valid for porosities larger than 0.1. For smaller porosities the
measured permeabilities exceed those predicted by Eq. (4.2.17). An explanation is
suggested by the fact that the effective pore radii of the investigated samples do
not decrease as rapidly with decreasing porosity as suggested by Eq. (4.2.16) for
the effective radius. For the medium range of porosities 0.01 <<1><0.1 the perme-
ability estimates can be improved by assigning a fixed value to the effective hy-
draulic pore radius in the Kozeny-Carman equation, Eq. (4.2.1):
reff = reff, fix=200 nm. This is equal or close to the mean of values for the effective
hydraulic pore radius determined from from Eqs. (4.2.1) and (4.2.15) and meas-
ured permeabilities and porosities for medium range porosities. Instead of Eq.
(4.2.15) for permeability, a combination of the Kozeny-Carman equation (4.2.1)
and tortuosity, Eq. (4.2.15), yields:
,1,2 r2
k= 'I' eff,fix = 7463 <1>2 (in nm 2). (4.2.18)
8xO.67
For very low porosities <1>< 0.Q1 this expression still yields permeabilities that
are too small compared to measured data. The values for the effective hydraulic
pore radius determined for this range of porosities from measured permeabilities
and porosities from Eqs. (4.2.1) and (4.2.15) are clearly smaller than 200 nm, but
not smaller than 50 nm. For this range it makes therefore sense to assume a fixed
minimum value reff, min = 50 nm and a fixed maximum tortuosity Tmax = 10 (Pape et
al. 1987b). Using this value and inserting Eq. (4.2.15) into Eq. (4.2.18) yields
 r2
k= eff,min =31<1> (innm 2). (4.2.19)
8 Tmax
The sum of the expressions for permeability in Eqs. (4.2.17), (4.2.18), and
(4.2.19) provides an approximation of the permeability over the entire range of po-
rosity studied:
(4.2.20)
The linear combination of the expressions for the low, medium, and high poros-
ity ranges is permissible since - for a given porosity - the expressions for the
other two porosity ranges do not contribute significantly due to the difference in
powers of porosity. The third term in the average permeability-porosity relation-
ship, Eq. (4.2.20), characterizes the fractal behavior of sandstones, and the power
of 10 reflects the fractal dimension D=2.36. Deviations from this value of the frac-
tal dimension result in powers other than 0.25 in Eq. (4.2.11) for porosity. This re-
sults in a correspondingly modified exponent for the third term in the average
permeability-porosity relationship, Eq. (4.2.20). A fractal dimension 2<D<2.36
corresponds to an exponent between 3 - 10, and a fractal dimension D>2.36 to an
exponent greater than 10. The k- relationship (Eq. 4.2.20) is of the general kind:
107
106 o measured
Eq.4.2.22 R2 = 0.83
105
..--..
N
E 10
4
c
"-'
~ 10
3
.c
CO
a> 10
2
E
L-
a>
c... 10 1
o
o
10° o
o o
o
10-1 o
°
10-2~~~~~~~----~~~~~~~----~~
2 345567 10 2 345678 10 1 2
porosity (%)
Fig. 4.2.4. Log-log plot of permeability versus porosity. Open circles refer to data, and the
line to the fractal permeability prediction ofEq. (4.2.22). Correlation is given by R2=0.83,
where R is the correlation coefficient of the regression
k= A ~+B ~2+C (10~Yo, (4.2.21)
where the factors A, B, and C in Eq. (4.2.20) are valid for an average type of
sandstone. When applied to a specific basin, it needs to be calibrated. With respect
to the Rotliegend data set the average k-~ relationship, Eq. (4.2.20), tends to un-
derestimate the measured permeability, since the studied northeast German Rot-
liegend sandstones show a relatively large permeability at any given porosity. The
coefficients A, B, and C of Eq. (4.2.21) are calibrated to the Rotliegend data set by
nonlinear regression. Minimizing the least-squares standard deviation of perme-
ability calculated from Eq. (4.2.21) yields the following expression:
(4.2.22)
10 9
10 8
10 7
106
10 5
.-
N
E 104
........
C
>.
:t:
10 3
.0
co 10 2
Q)
E
L-
Q) 10 1
0.
10°
10- 1
10-2
10-3
10-4 o
3 456 100 2 3 4 5 67 101 2 3 4 567 102
porosity 4> (%)
Eq . 4.2.20 (average type of sandstone)
Eq . 4.2.22 (Rotliegend sandstone northeast Germany)
Eq . 4.2.23 (shaly sandstone)
Eq . 4.2.24 (shale)
Eq . 4.2.25 (Fontainebleau sandstone for ~ > 0.08 )
Eq. 4.2.26 (Fontainebleau sandstone for ~ <= 0.08, Bourbie and Zinszner, 1985)
k = 0.5 (r9ra in)2 ~ 3 I (1_~)2 (frequently used equation)
• sand (Schopper, 1967)
• kaolinite (Michaels and Lin , 1954)
X Fontainebleau sandstone
" Dogger sandstone
Keuper sandstone
+ Bunter sandstone
• Rotliegend sandstone W-Germany
• Carboniferous sandstone
• Jurassic shale (Schlomer & Krooss , 1997)
• Rotliegend shale
• Carboniferous shale
Fig. 4.2.5. Log-log plot of permeability versus porosity for different consolidated and un-
consolidated clean and shaly sandstone
In the same way as to sandstones from the Rotliegend series, the general fractal
permeability-porosity relationship can be applied to different clean and shaly
sandstones. We demonstrate this using several data sets of permeability and poros-
ity measured on samples from different types of sandstones. Fig. 4.2.5 shows these
data as well as the curves corresponding to Eqs. (4.2.20) and (4.2.22) for compari-
son. For permeabilities greater than 10 7 nm2 these curves reach the field ofuncon-
solidated sands represented by two samples of Schopper (1967). Data from a set of
unconsolidated kaolinite samples from Michaels and Lin (1954) provide further
orientation in the high-permeability range. These data give an excellent example
for a power law with an exponent of 10. Unconsolidated rocks represent the high-
porosity high-permeability limit within the total data field. Curves within this
permeability-porosity field can be interpreted as corresponding to diagenetic
paths.
Different diagenetic processes may superpose each other, such as mechanical
compaction, mineral dissolution, and cementation. As long as the fractal dimen-
sion of the pore space equals the standard value D=2.36, the diagenetic path is
characterized by a power law with an exponent of 10 in the porosity-permeability
plot (Fig. 4.2.5). However, conditions may be different in the low-permeability
range. Usually the decrease of the effective pore radius reff and the increase of the
tortuosity T is less pronounced at low permeabilities i.e. later stages of diagenesis.
This is reflected by the smaller increase in permeability with porosity in the low-
porosity range corresponding to the linear and quadratic terms in Eq. (4.2.20). In
addition to these curves, other curves of the same type can be modeled, but with
different coefficients, reflecting the rock parameters rgraim reff, mim reff, fix and Tmax'
One example is Eq. (4.2.22) for the northeast German Rotliegend sandstones with
larger coefficients for the three terms in Eq. (4.2.20). In order to characterize sam-
ples with lower permeability than predicted by Eq. (4.2.20) (see Fig. 4.2.5), a new
expression was derived by reducing the three coefficients in Eq. (4.2.20). This was
done in such a way that the new coefficients A, B, and C in Eq. (4.2.21) are
smaller than those in Eq. (4.2.20) by the same proportion as the coefficients ofEq.
(4.2.20) are smaller than those in Eq. (4.2.22), for instance Aeq. 42.20 / Aeq. 4.2.22 =
Aeq. 4.2.21 / Aeq. 42.20. This yields
k = 6.2 ~+1493 ~2 +58 (10 ~)1O (in nm 2 ). (4.2.23)
Finally, a fourth curve is constructed as a low-permeability limit at any given
porosity in Fig. 4.2.5 in such a way that it satisfies the data measured on high-
porosity kaolinite samples and on low-porosity shales. To this end, all coefficients
in Eq. (4.2.23) are reduced by a constant factor of 58, yielding
k = 0.1 ~ + 26 ~2 + (10 ~ )10 (in nm 2 ) • (4.2.24)
These four k-~ curves help to characterize different types of sandstones (indi-
vidual symbols in Fig. 4.2.5): The data shown were measured on samples of un-
consolidated sand and Fontainebleau sandstone, as well as on samples from the
Dogger, Keuper, Rotliegend, Bunter, and Carboniferous formations (Debschtitz,
1995, Kulenkampff, 1994, and additional personal communications from the
Petrophysical Research Group, Institute of Geophysics, Technical University
Clausthal-Zellefeld, Germany). The Dogger and northwest-German Rotliegend

sandstones plot mainly between the curves defined by Eqs. (4.2.22) and (4.2.21).
In comparison, the northeast-German Rotliegend sandstones in general show
higher permeabilities at any given porosity. Bunter sandstones as well as Carbon-
iferous, feldspar-rich sandstones and greywackes plot upon the curve defined by
Eq. (4.2.23). Additional data on shales from the Jurassic, Rotliegend, and Carbon-
iferous was published by SchlOmer and Krooss (1997). The majority of these data
falls between the curves ofEqs. (4.2.23) and (4.2.24). They are characterized by a
wide distribution of grain sizes and a high content in clay minerals. The field be-
tween the two limiting curves defined by Eqs. (17) and (18) characterizes the so-
called shaly sandstones.
Diagenetic Processes Associated with Fractal Pore Space Geometry

The permeability-porosity curves in Fig. 4.2.5 reflect different diagenetic proc-
esses which tend to reduce porosity and permeability. We believe that the steep
branch of the curves with an exponent of about 10 results from mechanical com-
paction during burial due to increasing overburden pressure. At a later diagenetic
stage this slope becomes smaller in the porosity range 0.1 - 0.2 for average sand-
stones, indicating that other processes begin to dominate.
The variation of permeability during compaction was studied by the rock me-
chanical experiments (David et al. 1994) over a wide range of compaction pres-
sure from 3 MPa - 550 MPa. In most sandstones, the permeability and porosity
data from these compaction experiments can be fitted by a power law expression
with an exponent equal to or larger than 10.
Based on measurements on different rock types as well as on high-pressure,
high-temperature laboratory experiments it can be concluded that during their
diagenetic evolution sediments may follow one of two diagenetic paths: (1) In the
general case pure mechanical compaction prevails during the first stage which is
characterized by a large slope of the k- diagram; (2) at a later stage this slope be-
comes smaller in the porosity range 0.1 - 0.2 for average sandstones indicating
that other processes become dominating.
4.2.2.3 Porosity-Permeability Relations Associated with Cementation
Besides the two previous pore space models, i.e. the smooth grain packing model
and the fractal model for mechanically compacted sandstones, the growth of sec-
ondary crystals also influences the pore space geometry. As permeability strongly
depends on specific surface normalized by the pore volume Spor (Eq. 4.2.9) the as-
sociated permeability decrease is most pronounced if the pores are filled by small
crystals with large specific surface (Fig. 4.2.6). This type of diagenesis is fre-
quently encountered in Rotliegend sandstone with illite cementation (Deurer and
Menz, 1984). Data from these sandstones plot along a steep trend in the k- plot
(Fig. 4.2.7) directed towards a data set representing forced precipitation of anhy-
drite in Bentheim sandstone (Fig. 4.2.7). This data originates from the reactive
transport core flooding experiment described in chapter 6.2.
Fig. 4.2.6. Illustration of illite cementation of fractal "pigeon hole" pore space. The original
grains in dark are coated by a fine lawn of illite needles
,
.,
10 8
I
........ /
107
./ .,//1 ,I '
N
E
C .. ,/ / I
......... 10 6 ./ / '
>. / / ,I
:::
/.
.
./ I
:0 10 5 ./ /
ro
Q) .' / /
E
.....
Q)
10 4
.4 /
/.
,/
c.. ./ / • ,I
10 3 ./ / I
//" ,
I / ,'
102
~ / ,
. / I
"
.~I
10 1
.,~. ./"
./" ,I
/'/ ,...'-' I
./"./"./"./" ;'
10 0 ,,/ /'
---,............ /.~
10- 1
3 456 100 234567 10 1 2 3 4 567 102
porosity
 (%)
Eq. 4.2.20 (average type of sandstone)
Eq . 4.2.22 (Rotliegend sandstone northeast Germany)
Eq . 4.2.23 (shaly sandstone)
Eq. 4.2.24 (shale)
Eq. 4.2 .25 (Fontainebleau sandstone for + > 0.08 )
Eq . 4.2.26 (Fontainebleau sandstone for + <= 0.08 , Bourbie and Zinszner, 1985)
k =0.5 (r9rain)2 + 3 I (1_+)2 (frequently used equation)
•
<>
illite cemented Rotliegend sandstone W-Germany
artificial anhydrite precipitation in Bentheim sandstone
• anhydrite cemented Rhaetian sandstone
Fig. 4.2.7. Log-log plot of permeability versus porosity for sandstones with different types
of cementation. The diagenetic paths of clean and shaly sandstones of Fig. 4.2.5 are plotted
for comparison
Another geometrical type of cementation is associated with quartz cementation,

a common diagenetic process which affects most sandstones to some degree.
Chemical compaction by quartz cementation may dominate mechanical compac-
tion particularly in very clean sandstones. A typical example is the Oligocene Fon-
tainebleau sandstone. Fig. 4.2.8 illustrates this type of the cementation where
quartz grows on each sand grain forming new crystal facets, thus continuing the
original crystal lattice by.
For Fontainebleau sandstone, Bourbie and Zinszner (1985) found the following
to be a good relation between permeability and porosity:
k = 303 (100 ~)305 (in nm 2 ) for ~ > 0.08, (4.2.25)
k = 0.0275 (100 ~)7J3 (in nm 2 ) for ~::; 0.08. (4.2.26)
Fig. 4.2.8. Two stages of quartz cementation in a clean sandstone. The original quartz
grains in dark develop a quartz coating (light gray) which continues the original crysta1lat-
tice
In the porosity range with ~ > 0.08 the porosity-permeability relationship ofEq.
(4.2.25) can be explained by the smooth grain packing model which corresponds
to the cartoon on the left side of Fig. 4.2.8. For the later stages of quartz cementa-
tion with porosities below 0.08, the large exponent of 7.33 in Eq. (4.2.26) can be
explained by an increase of the fractal dimension D > 2. Therefore, the strongly
quartz cemented sandstone on the right side of Fig. 4.2.8 shows rough pore walls.
However, instead of applying fractal theory, the porosity-permeability relation-
ships of this type of cementation can be well explained by network modeling and
percolation theory. Mavko and Nur (1997) expand the range of validity of the k-~
relationship, Eq. (4.2.6), for a smooth grain packing model, by introducing a per-
colation threshold porosity ~c. This yields
B (2 rgraij (~-~j (4.2.27)

k= ----"---:--
(l +~c _~)2 '
where B is a constant which needs to be calibrated for each basin. Eq. (4.2.27)
yields a good fit when calibrated with the data for clean Fontainebleau sandstone
ofBourbie and Zinszner (1985), i.e. by setting B=5, 2rgra in=250 mm, and ~c=0.025.
This replaces the two linear approximations of Eqs. (4.2.25) and (4.2.26) by one
single expression.
Fig. 4.2.9. Two stages of diagenetic anhydrite cementation in a clean sandstone. The origi-
nal sandstone consists of yellow grains with light blue pores. The anhydrite crystals (black)
start growth with a small number of germs and forms large poicilitic crystals which sur-
round the sand grains.
In contrast to the fast anhydrite precipitation of the flooding experiment (see

Fig. 4.2.7), diagenetic anhydrite cementation under natural conditions forms large
crystals starting from a few germs and fills the pores by continuing the original
lattice. The sand grain which are in contact with the pores originally become sur-
rounded by anhydrite. The resulting structure is called poicilitic (Fig. 4.2.9). This
process does not increase the specific surface. Therefore, the porosity-
permeability relationship for this type of cementation - such as the one encoun-
tered for anhydrite cemented Rhaetian sandstone penetrated by borehole Aller-
moehe 1 near Hamburg, Germany - resembles that of quartz cementation although
the poicilitic structure develops on a larger scale. In the porosity-permeability dia-
gram of Fig. 4.2.7, the data of Rhaetian Allermoehe sandstone plot between the
curve of Fontainebleau sandstone and average sandstone because this data set is
composed of several sandstone types of the cored sequence. The majority of sam-
ples is cemented to a high degree and plot near the curve of Fontainebleau sand-
stone. Some other samples, rich in micro-porosity, are less affected by cementa-
tion and plot close to the curves of Rotliegend sandstone of northeast Germany
and of average sandstone.
During own dissolution experiments and of Baermann et al. (2000), the
diagenetic cementation paths are followed in the opposite direction. The fractal
dimension D was calculated for anhydrite cemented Allermoehe sandstone based
on specific surface and grain size using Eqs. (4.2.12), (4.2.13), and (4.2.19). The
values obtained for D are close to 2 over the entire range of porosity. From this
follows that the exponent of 9 of the porosity-permeability relationship in the low
porosity range cannot be explained by a fractal structure at the pore radius scale.
More information about pore geometry can be obtained by studying the self-
diffusion of water molecules using the pulsed field gradient nuclear magnetic
resonance method (PFG-NMR). The pore radius found for anhydrite cemented
sandstones is relatively large and is in the same range as that of un-cemented sam-
ples. The tortuosity, determined from the same measurements, is exceptionally
large, and the radius of pore throats, calculated from mercury injection capillary
pressure curves, is much smaller than the pore radius determined from NMR
measurements. All this indicates that anhydrite cementation changes the network
properties of the pore system so that connectivity is reduced.
10 8
107
106
N ---E
5
-S 10
~
:.0 104
ro
a>
E
L-
a> 10 3
a.
102
10 1
10 0
1 10
porosity <l> (%)
average type of sandstone (Pape et aI., 1999)
Fontainebleau sandstone (Bourbie and Zinszner, 1985)
• Allermoehe Rhaethian sandstone
--0-- the same after dissolution of anhydrite
... Allermoehe Rhaethian sandstone (Baermann et aI. , 2000)
------ the same after dissolution of anhydrite
Fig. 4.2.10. Permeability increase due to dissolution of anhydrite measured on samples of

Rhaethian sandstone; Open and full circles: data from experiments of project 032 70 95
funded by the German Federal Ministry for Education, Science, Research, and Technology
(BMBF); open and full triangles: data from Baermann et al. (2000)
4.2.3 Exponents in the Relationship between Porosity and

Permeability Implemented in SHEMAT
In SHEMAT permeability can be adjusted to changes in porosity brought about

by precipitation or dissolution of minerals. Permeability is calculated from differ-
ent power-laws in porosity depending on the porosity interval. In SHEMAT this is
approximated by Eq. 4.2.28,where ko and ~o denote the initial values. Three dif-
ferent fractal exponents can be specified for three different intervals of porosity
(see Eq. 2.67):
(4.2.28)
where Df stands for Dr,!, D f,2, and D r,3 in the intervals ~ < 0.01; 0.01< ~ < 0.1; and
0.1 < ~, respectively.
The discussion in the previous paragraph, in particular Fig. 4.2.7, provides some
guidance in selecting appropriate exponents. For initialising a model with given
porosity and lacking information on permeability, the equations in chapter 4.2.2
can be applied which describe the relationship between porosity and permeability.
Alternatively, permeability can be estimated as described in section 3.3.l0 by one
of seven methods, on the base of supplementary petrophysical data.
5 Tutorial for "Processing SHEMAT"
Heinke StOfen and Michael Kuhn
5.1 Introduction
5.1.1 General Information
This step-by-step tutorial guides you through the setting up of a model with Proc-
essing SHEMAT (PS) explaining in detail how to:
design the model grid and assign properties and boundary conditions;
run the simulations for groundwater flow, heat transfer and solute transport;
use the geochemical reaction module;
visualize the results with the Result Viewer.
The instructions in this tutorial are provided step by step so that you may learn
about those features in which you are particularly interested without having to
complete the entire exercise. More specific information about SHEMAT and PS is
provided in Chapters 2 and 3, respectively. The SHEMAT tutorial may be either
fully or partially installed from the installation CD: Within the main frame of the
installation window, simply click the button "SHEMAT Tutorial".
5.1.2 How to use this Tutorial
This tutorial is divided into three sections:

1. Creating a Flow, Heat Transfer and Solute Transport Model
2. Using the Geochemical Reaction Module
3. Expand the Model to Three Dimensions
This example is designed to illustrate the most important features of PS. All
files required for the example are provided on the installation CD.
Terms and Notations

For the purposes of this tutorial, the following terms and notations will be used:
Type: type in the given word or value
Select: set the active flag where indicated
QS] click the right mouse button
190 Heinke SWfen and Michael KUhn
[19 click the left mouse button

double-click the left mouse
Bold face text indicates menu or window items to be clicked or values to be
typed in.
Getting Started
Select PS from start>programs menu.
5.1.3 Description of the Example Problem
The example is a simulation for a geothermal prospect with three existing geo-
thermal wells at Stralsund in north-east Germany close to the Baltic Sea (Fig. 5.1).
• Geolhelmol bores
a 5 10 15 Kilomeleres
~~§iiiiiiiiiiiiiiiiiiii~~~1 " GeoIogicol foUl
c::J Model orea
Fig. 5.1. Map of the geothermal prospect
Two geological faults, which can be assumed as impervious, confine the model
laterally. The potential hot-water aquifer is located in the Buntsandstein (Bunter)
formation at a depth of 1500 m depth and has a thickness of 34 m. The sandstone
has a porosity of 23.9 % and a permeability of 0.54 Darcy. The formation tem-
perature is 58 DC and the sandstone is cemented by 4.5 and 0.4 weight-% of Cal-
cite and Anhydrite, respectively. The formation water is a brine with a total salt
concentration of290 g L-'.
5 Tutorial for "Processing SHEMAT" 191
In this feasibility study two of the three geothermal wells are used as produc-
tion wells and one is used for re-injection. The production scheme assumes for
each well a pumping rate of 50 m3 h-\ in total 100 m3 h- 1 • The produced water is
re-injected after cooling into the aquifer at a temperature of20 DC.
5.2 Creating a Fluid Flow, Heat Transfer, and Solute

Transport Model
5.2.1 Generating a New Model
This first section guides you through the steps required to generate the data for a
new model using the PS modeling environment.
[File] from the top menu bar
[New]
A New Model dialog box will appear (Fig. 5.2).
(8)[8) on the Stralsund folder (if it does not exist, create first)
New Model \
Speichern in: 1'..3 Stralsund
Dateiname: Imm Speichern
' - -_ _..... Dateityp: IPS models '(, ps') Abbrechen I
Fig. 5.2. New model dialog box
Create a new data set by typing:

Type: stralsund in the File name input box
[Save]
PS will paste the extension ".ps I" to your file name. You may assign a long
simulation title by:
192 Heinke StOfen and Michael Kuhn
[8> [File] from the main menu bar

[8> [Model Information]
Simulation Title Type: Feasibility Study Stralsund
OK
Now, you need to define the model dimensions by:

[8> [Grid] from the main menu bar
[Mesh Size]
The Model Dimensions dialog box will appear. The extent of the model domain
is 18 km x 7 km. At first, use an equidistant grid with cell dimensions of 100 m;
later on it will be subsequently refined. Use the settings shown in Fig. 5.3.
li!IIModel DImension Ei
Model Development - - - - - - ,
r. Horizontlll r Verticlll r Cyindriclll
r laJlerS
Number: 11
OK
Cancel
Columns ~-......---...,
Help
Number: 1180 ~
I
Size 1m]: 100 J
Rows ."..---,....,.----,
Number: 170
Size 1m]: 1100
Fig. 5.3. Model dimensions dialog box
OK to leave the Model Dimensions dialog box.

The mesh defined by our input is now displayed in the Grid Editor. At this
point you need to load the base maps. There are two base maps of the area: the
first one is a vector graphic file (dxt) showing the fault zones and well locations,
the second one is a raster graphic file (bmp). At first adjust the worksheet to the
size ofthe base map:
[8> [Options]
[Environment. .. ]
[Coordinate System]
The Environment Options>Coordinate System dialog box will appear. Note

that you need to adjust the Grid Position, if you change the size of the worksheet.
Use the values shown in Fig. 5.4 .
• Environment Options ,'"
Ai>c>earance Coadinate System Coni"",. II

Grid Po.~ ion Work. heet I Coordinate Sy. tem
Xo- 145500Xl
Yo-16OO8!XXl
A-Io
Work. heet Size
Xl · 1455OOXl
Y1 -1 6001OOO
><2= 14585O:Xl
Y2-I 6035000
r D ~pIoy zones in the ceI-by-ceI mode
Fig. 5.4. Environment options after adjusting the extent of the worksheet
129 OK the Environment Options dialog box disappears. The de-

fined model grid should display now at the left bottom comer.
Now load the vector graphic file into the worksheet (Fig. 5.5):
.1 II I
Vector G,ophic. I Raster G,aphics I

DXF Fie
ro--- ro--
F"""- X Y Factor
~ Ic:\shemat-models\tutoriaNaults.d><f ~
r I ro--- ~ r;---
r I ro---- ~ r;---
ro----~~
.-------ro---ro-:-~
.-------ro---ro-- r;--- X Y Factor
ro---~~
.-------ro---ro-:r;-:-
F the r9>t I1lOIJ<O button OIl the filename frelds to select fa.s
Fig. 5.5. Maps options for loading vector graphic files

129 [Options]
129 [Maps ... ]
129 [Vector Graphics] (Fig. 5.5)
<Rl first line of the column file name; an open dialog box appears
129 faults.dxf (from the corresponding folder)
129 Open
Select: set the active flag
At last, load the raster graphic file. You need two points to geo-reference the
map. Two crosses in the map indicate them. The coordinates of Point 1 are
(4560000,6014000) and of Point 2 (4575000,6025000).
129 [Raster Graphics] (Fig. 5.6)
129
129 background. bmp
129 Open
Point 1 Type: 4560000 6014000
Point 2 Type: 4575000 6025000
Use [Shift] and 129 to zoom into the map (4-5 times) to the left black cross,
pointing at this cross:
129 Set (Point 1)
on the left cross in the map
Use [Ctrl] and 129 to zoom out (4-5 times)
Use [Shift] and 129 to zoom into the map (4-5 times) to the right black cross,
pointing at this cross:
129 Set (Point 2)
129 on the right cross in the map
Select: Raster Graphic Visible
OK the Maps Options dialog box disappears.
Your worksheet should look like Fig. 5.7 now.
t~ Maps OptIOns .1
vector Graonc. Raster Grapl-ics I
Fiename: Ic:\shemat.models\tutorial\background.bmp
Point 1
x· 1456OOlJ
y·I601400
=-:Il r::j;s75OOl
- ~J 16025000
y.
OK Cancel Help
Fig. 5.6. Maps options for the raster graphic file
Fig. 5.7. Worksheet with background maps

196 Heinke StOfen and Michael KUhn
Now, move the grid to the desired position. The boundaries of the modeling
area are the fault zones.
[29 0 and shift the grid towards the modeling area
[29 ~and rotate the grid that it aligns with the faults
Fig. 5.8 demonstrates what the Environment Options>Coordinate System dia-
log box should look like now. Since your X o, Yo and A parameters are probably
slightly different adjust them to the values shown in Fig. 5.8. Your worksheet
should look as shown in Fig. 5.9 .
• Environment Options /'~
CooIdinate System I
Grid Pos ition ~ Worksheet I Coordinate System
Xo= 14563567
Yo= 16028644
A= 1·51 .959~
Worksheet Size
Xl =1455000)
Yl= 16001CXXJ
)(2·14585000 (A-Rotation angle in degree)

(Xl . Yl)
Y2-16035000
r
I I
Display zones" the cel·by·ceI mode
OK Cancel Help
Fig. 5.S. Environment options dialog box after moving the grid to the desired position
~ to leave the editor

Yes to save changes.
The next step is to refine the grid around the wells. For this, go back to
[29 [Grid]
[Mesh Size]
[29 ~
and drag open a box with the left mouse button to zoom in
so that the three wells are clearly visible.
The menu Grid>Mesh is now checked, because the properties were saved when
leaving the Grid Editor. Fig. 5.l0 shows the zoomed-in map.
Fig. 5.9. Worksheet after moving the grid to the desired position
Fig. 5.10. The zoomed map showing the position of the three wells
[£] to assign values

on a cell about 4-5 cells away from the well
a Size of Rowand Column dialog box appears
Refinement Column Type: 2
In this manner refine the columns and rows in the vicinity of the wells. Re-
member to decrease and increase cell sizes gradually to avoid numerical errors.
® • to leave the editor
Now you need to specify layer thickness and layer type.

® [Grid]
[Layer Type]
The Layer Options dialog box appears.
Thickness Type: 34
® OK.
The next step is to define Property Zones.

® [Grid]
[Property Zones]
• to change the view to the local coordinate system.

By default, property zone 1 is assigned to all cells. Use two property zones:
Zone 1 for the geothermal aquifer and zone 2 for the fault zones. The fault zones
are the red and green lines running across the entire model:
® [£] if it is not already clicked
on the first cell of the fault zone
a Cell Value dialog box appears
Property Zone Type: 2
• copy Property Zone 2 to other cells forming the fault zone

Double clicking any cell in the model domain highlights all cells with the same
cell value. Thus, if you double click on a cell in the model domain your worksheet
should look like Fig. 5.11.
IT ... ~ PlCll);ltl;z-. Proc:.t¥Zon. 1-15
Fig. 5.11. The worksheet showing the two property zones

Next, the general simulation settings need to be made:

® [Type]
® [Settings ... ] Definition of Simulation Type dialog box appears
Select: Flow, Simulated
Select: Heat Transport, Il'in
Select: Species Transport, Il'in
® Save
Now, the desired type of coupling between processes needs to be specified:

® [Type]
® [Coupling... ] the Process Coupling dialog box appears
Select: Flow & Heat Transport
Select: Rock Thermal Conductivity = f(temperature)
® Save
Then you should select the Runtime Information Level and the Result File For-
mat:
[29 [Type]
[29 [Info/Results] the Info/Results dialog box appears
Select: full run-time information and program Surfer
[29 Save
Now proceed to the next main menu item, Time.
[29 [Time]
[29 [Stress Periods ... ] the Time Parameters dialog box appears
Select: Auto Update Period Length
Select: Simulation Time Unit years
Select: Transient
The total simulation time (50 years) is divided into 7 periods.
[29 Activate Period 1 by clicking twice the check box: a cross ap-
pears on the check box. Repeat this for the other six periods.
This way, different time step sizes can be specified. Fig. 5.12 shows the lengths
and number of time steps used for each period. To avoid large monitoring files set
the frequency for saving the parameters at the monitoring points to 10. Use the
values shown in Fig. 5.12.
... . . .
29
Period Active Length Time Steps Mcrioring Temperatule ..!.
Freauenc\l S...t
• 2
~
~
0.1
4.9
200
900
10
10
o -
0
3 ~ 5 900 10 0
4 ~ 10 1800 10 0
5 ~ 10 1800 10 0
6 ~ 10 1800 10 0
7 10 1800T 10 0
.
~
0 1 1 1 0
'----r;
[~ SimUlation Time Unit Simulation Flo.. Type
b..",· :::I r Ste~·Stote
rv Auto Update Period Length (i" Tronsient
I~Tatal P.,iod Number • 7

at'" Tine Steps. 9200
Tat'" Simulation Time • 5.E+1 years
I Load...
I Save...
I OK
I Cancel
I He~
I
Fig. 5.12. Time Parameters dialog box after specifying the length and number of time steps
for each period
OK
Next, specify the parameters for the equation solvers:

[Time]
[Solver Parameters ... ]
The Time weighting / Relaxation / Absolute convergence criterion dialog box
appears
Select: implicit time steps for Flow, Heat Transport and Transport
Relaxation in equation solver Flow Type: 100.0
Relaxation in equation solver Heat Transport Type: 1000.0
Relaxation in equation solver Transport Type: 1.0
Use the default settings for all other specifications.
Save
Finally, define the monitoring points:

® [Time]
[Monitoring... ] the Monitoring Points dialog box appears
In the model you should specify four monitoring points at the locations defined
in Fig. 5.13:
® OK to save settings
,...." POints of MOnitoring } .>;
Monitoring I
No. Node Name Active X (easting) Y (northing) Z(LaYeI)'"
1 Center 181 4567425 6020425
2 St1 181 4567651 6021246
3 St2 Il!1 4566460 6019827
4 St6 181 4568052 6020083
5 5 Q 0 o
6 6 Q 0 o
7 7 Q 0 o
8 8 0 0 o
9 9 0 0 o
10 10 Q 0 o
11 11 Q 0 o
12 12 0 0 o
13 13 0 0 o
14 14 Q 0 o
15 15 0 0 o
16 16 0 0 o 1 •
Save... Load... Clear
OK Cancel Help
Fig. 5.13. Location of monitoring points

5.2.2 Defining the Flow Parameters
Here you should define the parameters for the flow simulations. The first item in
the Flow pull down menu is related to the initial hydraulic heads:
lID [Flow]
lID [Initial Hydraulic Heads], the Data Editor appears
lID [Value]
lID [Reset Array... ]
Type: 1500, this will set the initial hydraulic heads to 1500 m
I
to leave the editor
Save
Next, define the flow boundary conditions:

lID [Flow]
[Flow Boundaries], the Data Editor appears
The default value "I" defines an impermeable flow boundary; you should use
this boundary condition, therefore
to leave the editor

Save
The settings in [Flow] > [Reference Density... ] do not need to be changed

here. The defaults are fine (for further information refer to chapters 2 and 3).
Now specify the initial distributions of permeability and porosity and a uniform
value for rock compressibility:
lID [Flow]
[Initial Perm. / Porosity] > [Defined by Property Zones]
The Fluid Flow Rock Properties box appears. Enter the values shown in Fig.
5.14.
Save
wi flUid flow Rock PropertIes <~.
Deline pellneability and PQlody '01 difl",enI PIQPelty zones

P,ope,ty Zone 1 Zone 2 Zone 3 Zone 4
~ POIosity [. 0.239 0.25 0.25 0.25
Pe'meabil~y lm'[ 5.4E·13 0 lE·12 lE·12
Anisobopy x·Direction 1. 1. 1. 1.
Anisot,opy y·Di,ection 1. 1. 1. 1.
~ I I ~
Rock Comp,essibility (vaid 101 aM available zones) (llPaJ : 1.0E ·8
Fig. 5.14. Fluid flow rock properties for zones 1 and 2
At last, we specify the position of the wells.

[29 [Flow]
[Wells], the Data Editor opens
[29 ~
and drag open a box with the left mouse button to zoom in
until you see the positions of the three wells clearly
[B to assign values to cells

the cell containing well no. 1
the cell value dialog box appears
Enter a pumping rate of -0.0139 m 3/s as shown in Fig. 5.15.
'\ [ell Value -::
Rechaoge R~e 01 the Wei [m'/st. I··Ol39

Temp",atUle of Recha'ged Wate, ['C): "'I0: - - - - -
fUl'ent Position (Column. Row) = (36. 11)
OK Cancel Help
Fig. 5.15. Cell values for the pumping wells
The second pumping well, is well no. 6. Repeat the steps from above and assign
the same pumping rate. Well no. 2 is used as an injection well. For this well repeat
the steps from above, use +0.0278 m3 /s as the recharge rate and a re-injection tem-
perature of20 °C.
[29 ~ to leave the editor
The Temporal Data Dialog box appears because different stress periods are de-
fined for this simulation.
Copy Data
From Stress Period Type: 1
To Stress Period: Type: 2
® OK
Select: Use
Repeat Copy Data to copy the well positions, pumping rates and injection tem-
peratures to all seven stress periods. Remember that the different stress periods in
this example are used only to define different time step sizes.
to leave the editor
Save
5.2.3 Defining the Heat Parameters
Here you should define the parameters for heat transport simulations. The first
item in the Heat pull down menu is related to the initial temperatures:
® [Heat]
® [Initial Temperature Field], the Data Editor opens
® [Value]
® [Reset Array... ], the Reset Array dialog box appears
Type: 58
® OK
to leave the editor
Save
Next specity the thermal boundary conditions:

® [Heat]
[Thermal Boundaries], the Data Editor opens
The default value "I" defines an impermeable heat transport boundary; you
should use this boundary condition, therefore
to leave the editor

Save
Next, we define the thermal rock properties.

12:9 [Heat]
[Thermal Rock Properties ... ], the properties box appears
Enter the values shown in Fig. 5.16.
1\ Thermal Ro[k PropertIes
Weighting between fluid and rock thermal conductivity: r. line~1 r geometric
Fig. 5.16. Thermal rock properties dialog box
Save
[Heat] > [Fluid Heat Production ... ] is 0 W m· 3 and [Heat] > [Constant Heat
Flow... ] cannot be used in a horizontal 2-D Model. Therefore the default settings
are sufficient and do not need to be changed here. The positions and pumping
rates as well as injection temperatures for the wells have been already specified in
the Flow parameters menu.
5.2.4 Defining the Transport Parameters
Here you should define the parameters for species transport simulations:
12:9 [Transport]
[Tracer... ], the tracer dialog box appears
Tracer 1 Select: Active
OK
The tracer is taken as ideally diluted and does not affect the fluid density.
Therefore, the value different for the coefficient BetaC is zero.
Next, specify the initial tracer distribution:
12:9 [Transport]
[Initial Tracer Distribution], the Data Editor opens
Since the tracer is injected in the pumping wells the default value "0" is correct.
129 ~ to leave the editor

129 Save
Next, specifY the transport boundary conditions:
129 [Transport]
[Transport Boundaries], the Data Editor opens
The default value "I" defines an impermeable species transport boundary; you
should use this boundary condition, therefore

Save
Now specifY the Transport Parameters.

129 [Transport]
[Dispersion / Diffusion], the dialog box appears
Enter the values shown in Fig. 5.17.
Cl Transport Properties
You need to specly the folowing values which <l<e valid fOl al
pfOpe.ty zones (dispersiOll) as wei as aI <issDlved species
(molecul<l< d~fusion coefficient).
Dispe.sion Length (m): 5
Molecula. Diffusion Coeff. [10A8 m'/st 0.5
r Enable dispelSion I diffusion across bounda.ies
OK Help 1 [~~~i]1
Fig. 5.17. Transport properties dialog box
In the last menu item Well you should specifY the concentration of the injected
tracer:
129 [Transport]
[Well] > [Injected Concentration(s)... ]
WeIll, Tracer! Type: 10
OK
In the model, the tracer concentration arbitrary since we are only interested in
the tracer breakthrough from the injection well to the pumping wells.
5.2.5 Running Models and Visualizing Results
After all necessary data have been specified, you can now run the model:
[ID [Models]
[Create SHEMAT Input file]
Now, an input file is written for SHEMAT. You will be asked if you want to
run the model now or later:
[ID Yes
This starts the simulation.
After the simulation is completed you can view the results using the different
options of the result viewer. To speed up the display in the result viewer you
should convert your output files to a binary format.
[ID [Tools]
[Convert Result Files ... ]
[Convert Data to Binary... ]
Select: Temperature, Head, Tracer
Exit
First look at the spatial distribution of the different parameters.

[ID [Tools]
[ID [Result Viewer... ]
@ [Spatial Distribution I
Select: Temperature, 2-D Projection, Zones, Legend
[ID Apply
The screen should look like Fig. 5.18. If you want to have a better view of the
temperature distribution in the vicinity of the injection well you can zoom in using
the Ctrl button and the mouse. To zoom out again press "r". If you want to change
the contour levels press the right mouse button, select levels use add or remove to
add or remove the contour levels. To leave the spatial distribution use back. Have
a look at the other parameters (e.g. head and tracer) and the other graph options.
As an example, Fig. 5.19 shows a 3-D surface plot of the temperature distribution.
You can rotate, shift, and scale the 3-D surface plot by simply pressing the left and
right mouse buttons and moving the mouse, and additionally pressing the SHIFT
or CTRL keys, respectively.
208 Heinke St5fen and Michael KUhn
Tempmture I!!; sectaoa cxm II. Lmr I of I k\sbem.at·mocIeb"Cuton!l\2d Cow beat\!tralsund I'l101
........
~6000
v
+>
co
..'",
;::: 4000
;a ...'"37'D.44'
."
~
0
0
()
2000 ..
,....
'"
'".
>- 0
0 5000 10000 15000
X coordinate [m]
Fig. 5.18. Temperature distribution in the reservoir after 50 years of heat mining
Temperature 11'1 seCbon CXfY) lr'l iayer 1 of 1 (c\SbenUd.-models\tutonaNd!!ow beac\stra1sund nlol
Y eOo eI "
X coordinate (ro1 I' IlJate [1l1]
10000 15000 500 0
500
O o
!I,
'"
'44'"
'"
<G.
...37'
D•
'""".
'"
Fig. 5.19. Temperature distribution in the reservoir after 50 years of hear mining as a 3-D
surface view
Next, have a look at the temporal development at the monitoring points:

[8> [Tools]
[8> [Result Viewer ...]
[8> [Temporal Development]
Select: monitoring point 1, temperature
[8> Apply
You can also display a second parameter.

Select: Second parameter
Select: Tracer 1
Select: Axis Y2
[8> Apply
The screen should look like Fig. 5.20.
........ Pc.tt: (0013

' .. P·-..... 11....... -=:1
... .IDE..,
f;; st-.tdiIIIorIII~
: loca:..m
f;; 2ndP......
...
~rY1r.V2
rJdP..... ,,.....,
r
~"
r4!hP..... ...
r .""'..,
'CO>:""
~"
... 'CO>:.oo
r
~"
5Ih P • ...,....
r
......,
~ ~ ._.., .CO>:.oo
'CO>:""
.:m:.., 1CO>:.oo
2CO>:.oo
""".., .....
1 CO>:.oo
5.1CU:..m o.oca:.t'O
o 200J 4O'XI Q'OO IIOXI llXDJ 12OX1 14O'X1 lfiOX1 111OC1l
1.... 10.1
Fig. 5.20. Variation of temperature and tracer concentration with time at a monitoring point
210 Heinke Stofen and Michael KUhn
5.3 Using the Geochemical Reaction Module
The geochemical module simulates possible dissolution and precipitation reactions

and the associated changes in porosity and permeability. As already mentioned,
the sandstone is cemented with 4.5 and 0.4 weight-% of calcite and anhydrite, re-
spectively. Calcite (CaC0 3) and anhydrite (CaS04) dissolve in retrograde fashion,
i.e. they are more soluble in cold than in hot water. Therefore, we expect dissolu-
tion of calcite and anhydrite in the vicinity of the cold injection well. This will im-
prove the permeability around the well.
5.3.2 Refining the Model Grid
Use the previous 2-D model and save it in a new folder.

lID [File]
lID [Open Model...]
Select: stralsund.psl (from corresponding folder)
lID [File]
(8) [Save As ... ]
Select: the new folder (create new folder if necessary)
For an accurate simulation of the transport and chemical reactions of the
chemical species the grid around the injection well needs to be refined.
lID [(;rid]
[Mesh Size ... ]
The Grid Editor opens.
lID and drag open a box with the left mouse button to zoom in
so that the three wells are clearly visible
to assign values
on the injection well cell
a Size of Rowand Column dialog box appears
Refinement Row Type: 10
OK
on a cell adjacent to the injection well in diagonal direction

a Size of Row and Column dialog box appears
Refinement Row Type: 7
OK
Repeat for 2 more cells in same direction with a refinement of columns and
rows in 4 and 2 cells, respectively. Do the refinement of 3 cells along the opposite
diagonal in the same way. In this manner columns and rows in the vicinity of the
injection well (300 m) are refined. Remember to decrease and increase cell sizes
gradually to avoid numerical errors. The grid in the direct vicinity of the injection
well should look like Fig. 5.21.

Fig. 5.21. Grid around the injection well after the refinement
Now you need to redefine the injection well.

[Flow]
[Well]
[8> to zoom into the vicinity of the well St2
[8> to assign values

In the refinement the original injection well node was divided into lOx 10 new
nodes (colored in blue) with one hundredth of the injection rate of the original
well node. First, set the recharge rate of all well nodes equal to zero.
[8> on any well (blue cell)
<Rl a cell value dialog box appears
Recharge Rate Type: 0
Temperature of Recharge Water Type: 0
[8> OK
[8> copy recharge rate to other cells (use cursor)

[8> cell marked by St2.
<Rl a cell value dialog box appears
Recharge Rate Type: +0.0278
OK
to leave the editor
The Temporal Data Dialog box appears because different stress periods are
used for this simulation.
[8> Copy Data
To Stress Period: Type: 2
OK
OK to overwrite the old values
Repeat Copy Data to copy the new well positions, pumping rates and injection
temperatures to all stress periods.
to leave the editor

Save
5.3.3 Defining the Reaction Parameters
Now you should proceed to define the reaction parameters. First select Reaction in
Type>Settings ... and the coupling between fluid flow and chemical reaction:
® [Type]
® [Settings... ]
Select: Chemical Reactions, Equilibrium
® Save
® [Type]
® [Coupling]
Select: Flow & Chemical Reactions
Type: 1.0 (1. fractal exponent)
® Save
Next you need to define mineral composition of the reservoir rock:
® [Reaction]
® [Rock Composition]
® [Defined by Property Zones... ]
® on the cell in the first row, first column
® Minerals pull down menu (cell first row, first column)
Select: Anhydrite
Type: 76.5 [mol Anhydrite / m3 Rock] for both property zones
® cell second row, first column
® Minerals pull down menu (cell second row, first column)
Select: Calcite
Type: 1170 [mol Calcite / m3 Rock] for both property zones
® Save
Now specifY the fluids composition.
[Reaction]
[Fluids Composition ... ]
Load
214 Heinke Stofen and Michael Kiihn
[29 water.in (from the corresponding folder)

[29 Open
The Fluids Composition dialog box should look like Fig. 5.22.
[29 Save
~ fluIds ComposItIon ' ~
r Solution 4 T Solution 5 T Solution 6

Formation ""ater T __.::..;So::..:lu:;;:tio""n.:. 3- - ; I
T'--_---'S:..:oI"'ut:.:;;ion;.:.;2=--_ _-'-
Fluid Numbel1 Description IFluid NO.1 . Stralsund (mean values) II
pH /5.2" Tempelature ('C) ~ Units 01 Cone. Immol/L

pe ~ Dens~y (kglL) ~ INA+CL
Element Concentration as Species Molalllleight
CA 359.3 CA+2 40.08
MG 98.75 MG+2 24.305
NA 4088. NA+ 22.9898
K 17.4 K+ 39.0983
BA O. BA+2 137.33
SR O. SR+2 87.62
Si O. Si02 60.0843
CL 4964. CL· 35.453
C 0.82 CO2 44.0098
.1 S I~ S04·2 96.06
Cancel
Fig. 5.22. Fluids composition dialog box
Next, you should specify the fluid distribution. Since in this case there is only
one fluid this is distributed evenly over the entire model domain.
[29 [Reaction)
[Fluids Distribution)
The Data Editor opens.
[29 [Value)
[29 [Reset Array... )
Type: 1
[29 OK
[29 ~ to leave the editor

[29 Yes to save changes.
5 Tutorial for "Processing SHEMA T" 215
At last, you need to define the reaction properties:

rID [Reaction]
[Reaction Properties ... ]
Use the values shown in Fig. 5.23.
OK
~ SpeCIfy Reactron Propertres '
lE.lI"'!.!i.!!'!.",!!i '--_-.:.::Kinc::e::::::tic'--_..I-_ _ _ _ _,
SalUlation Index
Mineral Active Molar Volume (""/moll
(1og{1APIK)]
ANHYDRIT 181 0.0 0.000046
CALCITE 181 0.0 0.000037
Charge Balance INEUTRAL:::1 F-::J fCL."-::::J
Fig. 5.23. Reaction properties dialog box
Now you need to return to the Transport menu to specify the concentrations of
the injected species:
rID [Transport]
rID [Well]
H+ Type: 0.0063
ci+ Type: 359
Mg2+ Type: 99
Na+ Type: 4088
K+ Type: 17.4
cr Type: 4964
CO 2 Type: 0.82
sol Type: 4.16
Tracer Type: 10.0
rID OK
5.3.4 Running Geochemical Reaction Models and Visualizing Results
Now you are ready to run the model:

® [Models]
[Create SHEMAT Input file]
Now, an input file is written for SHEMAT. You will be asked if you want to
run the model now or later.
Yes
This starts the simulation.

Please be aware that the geochemical calculations are very time consuming.
The completion of this simulation may easily require more than 24 hours on a pre-
sent-day PC.
options of the result viewer. Alternatively, if you do not wish to run the simulation
now, you may view the result files that come with the installation CD. First, let's
look at the spatial distribution of Calcite and Anhydrite:
® [Tools]
® [Result Viewer... ]
® [Spatial Distribution]
Select: Mineral: Anhydrite, 2-D Projection, Contour, Zones, Legend
® Apply
You need to adjust the graph to actually see the dislocation of the Anhydrite:
<&l Properties of3-D Chart Control opens
® Plot Cube
XScale Type: 100
YScale Type: 100
® Axes
® Scale
® X Axis
Min Type: 8250
Max Type: 9250
® Y Axis
Min Type: 3400
Max Type: 4400
OK
Fig. 5.24 shows the distribution of Anhydrite after 50 years of heat mining.
ANHYDRrr Xl !td!OQ oem !!lltyer 1 of I rc \ModelJ\StraifUDd\Cheme\Pwod7\stnlrund nloJ
4400
4300
4200
S 4100
! 4000
..n',
7!.3
co 571
.S 3900 5Q'
m
'"o2; 3800 ..
'"0
28.
,'16
1.'
00
; 3700
3600
3500
3400
8200 8400 8600 8800 9000 9200

X coordinate [m]
Fig. 5.24. Distribution of anhydrite after 50 years of heat mining
You should also have a look at the Calcite distribution, the permeability distri-
bution, and the distribution of the elements that build up the minerals.
5.4 Expanding the Model to Three Dimensions
The 2-D horizontal model comprises only the geothermal reservoir, not the over-
burden or the underlying layers. According to the thermal boundary condition
specified, no heat can enter or leave the simulated reservoir across the boundaries.
However, in reality heat enters the reservoir constantly due to the terrestrial heat
flow. Also, the overburden - even ifless permeable than the reservoir itself - is in
thermal contact with the reservoir through heat conduction. The following exten-
sion to three dimensions takes these processes into account.
On top of the highly permeable reservoir sandstone is a less permeable, ap-
proximately 50 m thick sand- and siltstone layer.
Borehole logs indicate an average geothennal temperature gradient at this site

of about 30 K km-I. Fig. 5.25 shows temperature profiles measured during a
pumping test in well St-2.
Temperature 1°C]
o
o
500
I.s:
a. 1000
c'"
1500
Fig. 5.25. Measured temperature logs
The vertical heat flow component qz follows from the vertical temperature gra-
dient and the thermal conductivity A:
(5.1 )
For a thermal conductivity of 2.5 W m- I KI assumed in the model, the average
temperature gradient yields a heat flow value of 0.075 W m-2 .
5.4.2 Defining the additional Model Parameters
You should start from the 2-D model without chemical reactions, saving it in a
new folder:
® [File]
® [Open Model. .. ]
Select: stralsund.psl (from the corresponding folder)
® [File]
® [Save As ... ]
Select: the new folder (create new folder if necessary)
Now we expand the model into three dimensions. We use two layers for the
reservoir itself and two layers for the overburden:
[ID [Grid]
[Mesh Size]
any cell
a Size of Colunm and Row dialog box appears
Refinement Layer Type: 4
[ID OK
[ID to leave the editor
[ID Yes to save changes.
[ID [Grid]
[ID [Layer Type]
Layer I Type: 25
Layer 2 Type: 25
Layer 3 Type: 17
Layer 4 Type: 17
[ID OK
Next, assign a new property zone for the overlying layer.
[ID [Grid]
[ID [Property Zones]
[ID [Value]
[ID [Search and Modify... ] the dialog box appears
Select: Active
Minimum Type: 1
Maximum Type: 1
Value Type: 3
Options Select: Replace
[ID OK
to copy the newly assigned values to layer 2

Page Down
lID ~ to leave the editor

lID Yes to save changes.
Next assign the aquifer properties for the first two layers.
lID [Flow]
[Initial Permeability/Porosity]
[Defined by Property Zones] Rock Properties box appears.
Type in the values shown in Fig. 5.26.
Save
r;;.:;. flUid flow Rock Properties "
Def... Defmeabit. and "",osit. f.. ciffOlent DlODOfI. zones

PrODOfIY Zone 1 Zone 2 Zone 3 Zono4
~ P..osit.l· 0.239 0.25 0.05 0.25
P..meabityJ~ 5.4£·13 0 lE·17 lE·12
f-
f-
Amotropy x-Diection
J:- 1. 1. 1. r
AmotrOO\l ..D~~ 1. 1. 1. 1.
• I •
Rock C""""essibilily (void f.. 011 ...._ zones) (11P_] ' 1.0E.tJ
Fig. 5.26. Fluid flow rock properties for the 3-D model
Now you need to redefine the wells.

lID [Flow]
lID [Well]
lID ~ to zoom into the vicinity of the wells

lID GJ to assign values
lID on any well
QS] a cell value dialog box appears
Recharge Rate Type: 0
OK
Repeat the above steps for the remaining two wells.
13 to copy the newly assigned values to layer 2

Page Down
[ID to deactivate the Layer Copy mode

Page Down
[ID on well St-l
<&l a cell value dialog box appears
Recharge Rate Type: -0.00695
[ID OK
[ID on well St-6
Recharge Rate Type: -0.00695
[ID OK
[ID on well St-2
Recharge Rate Type: 0.0139
Temperature of Recharged Water Type: 20
to copy the newly assigned values to from layer 3 to 4

Page Down
[ID OK
Ito leave the editor

The Temporal Data Dialog box appears because different periods are used for
this simulation
Copy Data
To Stress Period Type: 2
[ID OK
Repeat Copy Data to copy the well positions, pumping rates and injection tem-
peratures to all seven stress periods. Remember that the different stress periods in
this example are used only to define different time step sizes.
Leave Editor
Save
The initial temperatures need to be adjusted to the average geothermal tempera-

ture gradient:
[29 [Heat]
[29 [Initial Temperature Field] the data editor opens
[29 [Value]
[29 [Reset Array]
Type: 56.365
[29 OK
Page Down
[29 [Value]
[29 [Reset Array]
Type: 57.155
[29 OK
Page Down
[29 [Value]
[29 [Reset Array]
Type: 57.745
[29 OK
Page Down
[29 [Value]
[29 [Reset Array]
Type: 58.255
[29 OK
to leave the editor

The temperature boundaries in the 3-D model needs to be changed. The upper
temperature boundary is now a constant temperature boundary, the bottom bound-
ary accounts for the terrestrial heat flow:
[29 [Heat]
[29 [Thermal Boundaries] the data editor opens
[29 [Value]
[29 [Reset Array]
Type: -1
OK
Page Down
Page Down
Page Down to reach layer 4 (bottom layer)
(8) [Value... ]
(8) [Reset Array... ]
Type: 2, boundary condition referring to constant heat flow
(8) • to leave the editor

(8) Save
Next set the value for the terrestrial heat flow.
(8) [Heat]
(8) [Constant Heat Flow... ]
Type: 0.075
(8) OK
Next redefine the Injected concentrations.

(8) [Transport]
(8) [Well]
(8) [Injected Concentration(s) ... ]
WeIll Type: 10
Well 4 Type: 10
(8) OK
5.4.3 Running 3-D Models and Visualizing Results
Now you can run the 3-D model:

(8) [Models]
[Create SHE MAT Input file]
An input file is written for SHEMAT. You will be asked if you want to run the
model now or later.
Yes
Please be aware that 3-D simulations are very time consuming. The completion
of this simulation may easily require more than 12 hours on a present-day PC.
options of the result viewer. In order to minimize the time required for graphing
the output file should be converted into a binary format. Alternatively, if you do
not wish to run the simulation now, you may view the result files that come with
the installation CD.
First, let's look at the vertical cross section through the aquifer along row 38.
The cross section should look like Fig. 5.27.
Then, you should take a look at the temperature distribution in layer 3 and 4.
Fig. 5.28 shows the temperature distribution in layer 4.
Don't miss to inspect individual logs. A "*.txt" (surfer file in Info/Results) is
needed to use this presentation option:
[29 [Tools]
[Result Viewer... ]
[Monitoring Logs]
Browse
*.txt (from the corresponding folder, Period7)
Open
Import
Monitoring Point Select: Stl
Parameter Select: Temperature
Show Log
Fig. 5.29 shows the corresponding temperature log for well St-1.
Unfortunately a comparison between measured and simulated values is not yet

possible in the Result Viewer. However, the stralsund.cal ASCII-file which con-
tains the values for the logs can be easily exported to any commercial spreadsheet
program for creating the desired graphs. Fig. 5.30 to Fig. 5.32 show the resulting
plots, representing simulated and measured values for St-l, St-2 and St-6. Simu-
lated values are taken from Period 1, since the measured temperature logs had
been recorded during a relatively short-term pumping test.
Fig. 5.30 to Fig. 5.32 show that the simulated and measured temperature pro-
files agree very well. Compare Fig. 5.18 with Fig. 5.28, the temperature distribu-
tions in the 2-D and 3-D models, respectively, for the reservoir aquifer after 50
years ofheat mining. Note that the cold water front has advanced further in the 2-
D model than in the 3-D model: Thus, the less time consuming 2-D model over-
exaggerates and, in a way, represents a worst-case scenario for the heat mining
operation.
,.......,
80
S
. .,
-'"
~60
N
".
!O"
Q) ""
40 ""
,,,.
''''
.."'''"'u,51'
;::l
......
..... ',,,,
......
:;: 20
0 5000 10000 15000

X coordinate [m]
Fig. 5.27. Cross section through the aquifer showing the temperature distribution after 50
years of heat mining
TtDpqJtl!J!!.UCCIOnCXOOlllmr40f4 [c\!hem!t-mocle!l'uoo.a!\Jd!ow beaa\erj.sw!dnloJ
,......,
S6000
Q)
...... .,
(\l
>=
;a;..,
4000 ..,'"'".,
~,
0 2000 .'"'",
0
()
'"
'"
."
>- 0
0 5000 10000 15000
X coordinate [m]
Fig. 5.28. Temperature distribution in layer 4 (reservoir aquifer) after 50 years of heat min-
ing
J:. f- Parameter versus Depth ' --:

Ex~ Print
Monitoring Point St1 I

80
70
..
60
I50
QJ
-0
::::J 40
E
« 30
20
10
0
56 .0 56 .5 57 .0 57 .5 58 .0 58 .5
Temperature [0C]
Fig. 5.29. Temperature log for well St-1
Temperature [0C]
o 10 20 30 40 50 60
o +-----~__--~----~----~----~----~
• St-1 measured
• St 1 simulated
500
I
~
Q.
r:3 1000
1500
Fig. 5.30. Measured and simulated temperature at well St-1

Temperature 1°C]
o 10 20 30 40 50 60
o
• 8t-2 measured
500 • 8t-2 simulated
I.::
0.
~ 1000
1500
Fig. 5.31. Measured and simulated temperatures at well St-2
,
Temperature 1°C)
0 10 20 30 40 50 60
0
500
:§:
.::
C.
c 1000
I\)
• St-6 measured
• St-6 simulated
1500 ....
Fig. 5.32. Measured and simulated temperatures at well St-6

6 Applications
J6m Bartels, Li Zhen Cheng, Christoph Clauser, Suzanne Hurter, Michael Kuhn,
Volker Meyn, Daniel Pribnow, Giorgio Ranalli, Wilfried Schneider, Heinke
StOfen
This chapter presents applications of SHEMAT to seven entirely different prob-

lems which demonstrate the versatility of SHEMAT and the utility of its special
features and capabilities, in particular in respect to chemical reactions and the mu-
tual coupling of processes:
transient 2-D coupled flow, transport, and chemical reaction in a a reactive
transport laboratory core flooding experiment on the 10. 1 meter scale (sec-
tion 6.1);
transient 1-D coupled flow, transport and chemical reactions in a reactive
transport laboratory core flooding experiment on the 10° meter scale (sec-
tion 6.2);
transient 2-D coupled flow, heat transfer, transport, and chemical reaction
around an injection well in a geothermal hot water reservoir on the 101 me-
ter scale (section 6.3);
transient 3-D coupled flow, heat transfer, solute transport, and chemical re-
action in a coastal geothermal aquifer on the 103 meter scale (section 6.7);
steady-state 2-D coupled flow, heat, and salt transport (including density
driven thermohaline convection) in a vertical cross section of the Rhine
graben on the 104 meter scale (section 6.5);
steady-state and transient 2-D heat transfer of magmatic intrusions in a
volcanic caldera on the 105 meter scale (section 6.4);
steady-state 2-D heat transport in a vertical cross section of the north-
American continental crust on the 106 meter scale (section 6.6).
This selection of applications, however, is by no means comprehensive.
SHEMAT has been applied by various groups in the past to a number of both con-
ductive and advective crustal geothermal problems. These simulations addressed
mixed conductive-advective heat transfer in the upper crust of both steady-state
(Clauser and Villinger 1990; Clauser and Neugebauer 1992; Jobmann and Clauser
1994; Clauser et al. 1997) and transient nature (Kukkonen and Clauser 1994; Ko-
sakowski et al. 1999).
The dissolution and precipitation of silica was studied in a reactive heat and
transport model with respect to the conditions required for the sealing of veins and
dikes by Herrmann (1999).
One group of users at the Geological Survey of Finland integrated an early flow
and heat transport version of SHEMAT into a shell for Monte-Carlo simulations
which was used to study the influence of heterogeneity in the distribution of ther-
mal conductivity on temperatures recorded in boreholes (Jokinen and Kukkonen,
1999a,b; 2000).
230 16m Bartels et al.
SHEMAT was also applied to a number of crustal- and lithospheric-scale mod-

els for conductive, steady-state and transient heat transport (Joeleth and Kukkonen
1996; Kukkonen and I5eleth 1996; Kukkonen and Safanda 1996; Kukkonen et al.
1997; Kukkonen 1998; Kukkonen et al. 1998; Kukkonen et al. 1999).
Finally, mixed conductive-advective models were also used to estimate the ef-
fect of steady-state heat advection versus transient downward diffusion of paleo-
climatic temperature variations from the Earth's surface on measured borehole
temperatures (Kukkonen and Clauser 1994; Kukkonen et al. 1998). In the present
version of SHEMA T this kind of studies is further supported by an option which
allows to specifY a transient, incrementally constant temperature for the upper
model boundary.
All of the SHEMAT applications in this chapter may be either fully or partially
installed from the installation CD: Within the main frame of the installation win-
dow, simply click on the button "Applications.Exe".
6.1 Development of a Preferential Flow Path t in a Core Flooding Experiment 231
6.1 Development of a Preferential Flow Path in an

Anhydrite Cemented Sandstone: Numerical Simulation of
a Core Flooding Experiment
Michael Kuhn
• Application field: Transient simulation of reaction front instabilities within a

core flooding laboratory experiment leading to preferential flow paths due to
anhydrite dissolution in a sandstone sample
• Problem class: coupled flow, transport, and reaction
• Dimension and size: 2-D, vertical, 82 x 80 cells = 6560 nodes
• File name on CD-ROM: prefflow.psl
6.1.1 Problem description
An old, shut-in oilfield borehole (Allermohe 1, near Hamburg, Germany) was

deepened to a depth of 3,300 m in 1997. It taps a 70 m thick sandstone aquifer
with a temperature of 125 DC. This aquifer meets the general geothermal space
heating requirements in respect to temperature and thickness. However, the pore
space with an original porosity of up to 20 % is filled to a large extent by anhy-
drite. The amount of water (3 m3 hOi), which can be produced from the aquifer,
was determined by a pumping test. This is insufficient for an economical use of
the resource (Baermann et al. 2000a).
Laboratory core flooding experiments were performed on anhydrite-cemented
sandstone samples from this borehole to find out whether a hydraulic connection
between the cemented region around the borehole and permeable parts of the res-
ervoir can be established by a "gentle" (non-chemical) stimulation. In these ex-
periments, a sudden permeability increase occurred after an unexpectedly short
time. X-ray tomography images revealed new flow paths within the cores formed
by dissolution of anhydrite (Baermann et al. 2000b).
Requirements for the formation of preferential flow paths were discussed by
Ormond and Ortoleva (2000) who showed that interaction between mineral disso-
lution and mass transport in rocks can lead to an instability in the reaction front
and the development of channel-like voids.
PS is used here to set up a model to simulate one of the laboratory experiments
using SHEMAT.
6.1.2 Laboratory core flooding experiment
The experiment performed by Baermann et al. (2000b) used an anhydrite-

cemented sandstone sample, 8 cm long and 6.5 cm in diameter. The experiment
232 Michael KUhn
was performed in a triaxial apparatus at 20°C, a cell pressure of 0.38 MPa and a
flow pressure of 0.3 MPa. The initial permeability and porosity were 0.05 mD
(1 mD = milli Darcy ~ 10'15 m2) and 1.9 % (Baermann et al. 2000b). In the ex-
periment, the core was flooded with pure water for 40 days.
Baermann et al. (2000b) first observed only a slight permeability increase, until
a sudden preferential flow path breakthrough occurred resulting in a three orders
of magnitude increase of permeability to 54 mD. Mineralogical analyses showed
that this permeability increase was caused by the dissolution of anhydrite and the
associated increase in porosity. Fig. 6.1.1 shows the variation of permeability, cal-
cite concentration at the outflow, and the amount of dissolved anhydrite as a func-
tion of water volume flooded through the core. This sudden permeability increase
occurred after 2,600 mL of pure water had been flooded through the core. It was
accompanied by a decrease of the calcium concentration at the outflow from val-
ues representing almost thermodynamic equilibrium. The calcium decrease shows
that the main water volume flows through parts of the core where anhydrite is no
longer available after the breakthrough.
100.00
.--.
.--.
Q
S 10.00
o'
~
0-. ()..~JDw,
od co.
'Q)
20.0
-
~
----0
S
15.0 S
-.g
L.......J
C
...... -- permeability L.......J
C\!
...... 1.00 - 0- . Ca in solution U
10.0 .--.
(1)
-0- dissolved CaS04 bl)
§
L.......J
(1) 0.10 5.0 0'"

~ V'1
b.. o-. C\!
U
0.01 0.0
1 10 100 1000 10000
Flooded Water [mL]
Fig. 6.1.1. Laboratory core flooding experiment showing preferential flow path break-
through due to dissolution of anhydrite (squares). After the flooding of about 2,600 mL of
pure water, permeability (diamonds) increases by about three orders of magnitude, and the
outflow concentration of calcium (circles) decreases by one order of magnitude.
6.1.3 Concept and conditions for preferential flow path development
Theory predicts, that fluid flow coupled with the transport of solutes due to min-
eral dissolution may lead to a self-organized enhancement of rock heterogeneity.
In case of an initially perfectly uniform rock, the reSUlting reaction front will re-
main planar. However, if rock texture is initially only slightly non-uniform, the re-
sulting permeability enhancement may be uneven and a fingering reaction front
could form (Wei and Ortoleva 1990).
This is due to the fact that fluid flow is focused in high permeability regions.
There, mineral dissolution occurs if the fluid is under-saturated with respect to a
specific mineral phase. The resulting porosity increase leads to an increase in
permeability. This permeability increase, in turn, channels more under-saturated
solution into this region. This is the positive feedback loop, which ultimately con-
trols the growth of preferential flow paths (Orto1eva 1994).
The dimensionless Peelet and Damkohler numbers state whether or not prefer-
ential flow paths will develop. The Peelet number Pe (Eq. 6.1.1) expresses the ra-
tio of advection to dispersion:
Pe=~. (6.1.1)
D
Here, v denotes the mean flow velocity, l a characteristic length - in our case the
thickness of the system normal to flow - and D the dispersion coefficient. This re-
lation determines the growth of preferential flow paths or fingers: If dispersion
dominates advection, it will even out concentration contrasts in the flow path. As a
result, the uniform concentration front consumes the individual fingers.
The Damkohler number Da, (Eq. 6.1.2) expresses the ratio of reaction to advec-
tion, i.e. the time required by a chemical reaction to reach equilibrium to the time
required by fluid flow for a characteristic transport distance:
(6.1.2)
Here, k is the kinetic reaction coefficient. Damkohler numbers Da, < 10-2 charac-
terize planar reaction fronts. Reaction front instabilities occur for Darnkohler
numbers Da, > 1. If the kinetics of the chemical dissolution and precipitation reac-
tions are neglected, as in the case of our numerical experiment, the Darnkohler
number becomes infinite.
6.1.4 Model description and assumptions
The following section describes the conception and set-up of the model in PS for
the simulations with SHEMAT.
Model domain
The model is a vertical 2-D cross section of 0.065 m x 0.08 m. The model is dis-
cretized into 82 x 80 cells of dimension 0.001 m x 0.0005 m in the center parallel
to the core axis and 0.001 m x 0.001 m near the core margin (Fig. 6.1.2).
234 Michael KUhn
Fig. 6.1.2. Model domain (0.065 m x 0.08 m) and grid consisting of 82 x 80 cells and two
different property zones (white and black cells)
Aquifer type (core properties)
Core properties and boundary conditions are inferred from Baermann et al.
(2000b). The experiment with the shortest duration, i.e. the earliest breakthrough
(40 days) was selected for the numerical simulation (experiment P6; Baermann et
al. 2000b).
During the 40 days of flooding of core P6 the average porosity increased from
1.9 % to 3.9 % and the permeability from 0.05 mD to 54 mD. It can be assumed
that the pore space increase is only due to anhydrite dissolution. The porosity
change is translated into mineral mass based on the molar volume of anhydrite
(4.6 x 10- 5 m 3 mor l ) . This yields 0.1154 mol or 15.7 g of anhydrite, which were
dissolved. This agrees reasonably with the measured core weight loss of 16.1 g.
Preliminary numerical studies showed, that the preferential flow path comprises
about 17 % of the total model area (or volume). It is likely that the entire amount
of anhydrite flowing out of the core was dissolved along this preferential flow
path. The anhydrite concentration in the rock material is therefore about
2550 moUm 3 (Eq. 6.1.3).
0.1154 mol (Anhydrite) == 2557 mol

(6.1.3)
2.655 x 10-4 m 3 x 0.17 (17 % of core volume) m3
Because the measured porosity represents a mean value for the core (while the
permeability is dominated by the preferential flow path), the porosity in the flow
channel increases from 1.9 % to 13.7 %. A value of 3.5 results for the fractal ex-
ponent of this specific core. It describes the relation between porosity and perme-
ability and can be inferred from the values measured before and after the experi-
ment (Eq. 6.1.4, compare 4.2):
10gK- 10gK
----===---_--=::...~o == fractal exponent. (6.1.4)
log 4> - log 4>0
The model area comprises two different initial property zones, shown in white
and black in Fig. 6.1.2, corresponding to the core and the inflow and outflow re-
gions, respectively. These regions are characterized by different values of poros-
ity, permeability, and anhydrite content. An initial heterogeneity is defined in the
central inflow region of the core measuring 0.006 m x 0.003 m (property zone 2,
black color). In this region porosity is 13.7 % and permeability is 54 mD. All other
cells (property zone 1, white color) porosity is 1.9 % and permeability is 0.05 mD.
The amount of anhydrite is 2550 mol/m3 within the core (property zone I) and
zero in the inflow and outflow regions (property zone 2).
With regard to the laboratory conditions the numerical experiment is defined
for a confined "aquifer" and a constant pressure gradient between inflow and out-
flow region.
Time Parameters
The simulation time was divided into 19 time periods of different size in order to
simulate properly the development of the preferential flow path. Due to the growth
of the flow channel, the flow velocities increase. Thus, in order to satisfY the Cou-
rant number criterion, the time step length diminishes between stress periods. For
all stress periods, Table 6.1.1 shows the number of time steps per stress period, the
resulting time step length, and the frequency in which data is stored in the moni-
toring files. The monitoring files (of each cell in all columns except the right
boundary column) are used to sum up the total amounts of water and dissolved
species flowing out of the core for comparison with the laboratory experiment
(PS, Mass Balance Boundary).
Numerical settings
The core flooding experiment was simulated for isothermal (laboratory) condi-
tions at 20°C ambient. Table 6.1.2 shows the numerical settings in detail.
236 Michael KUhn
Table 6.1.1. Time parameters
Period Length [d] Number oftime steEs Time steE size [sI Storage freguencr
1 5.00 9088 47.5 100
2 5.00 11277 38.3 100
3 5.00 14001 30.9 100
4 5.00 17377 24.9 200
5 5.00 21567 20.0 200
6 5.00 26766 16.1 300
7 5.00 33220 13.0 400
8 5.00 41229 10.5 500
9 5.00 51169 8.4 700
10 2.00 34560 5.0 800
11 1.00 43200 2.0 1000
12 0.05 4320 1.0 100
13 0.05 8640 0.5 200
14 0.10 86400 0.1 2000
15 0.03 12960 0.2 250
16 0.12 34560 OJ 1000
17 0.15 32400 0.4 1000
18 0.50 86400 0.5 2000
19 1.00 86400 1.0 2000
Table 6.1.2. Numerical settings of the simulation
Feature Setting
Transport advection scheme Il'in
Flow - time weighting 0)=1.0
Transport - time weighting 0)=1.0
Flow - relaxation of solver 100.0
Transport - relaxation of solver 1.0
Flow - convergence limit lOAm
Transport - convergence limit 10-6 mmol L- 1
Initial Parameter Settings
Table 6.1.3 shows the initial parameter settings for the numerical simulation and
the specific properties of the core. Different values are given for the two property
zones (Fig. 6.1.2; I: white; 2: black) where necessary. Thermodynamic equilib-
rium is assumed for the chemical reactions of anhydrite.
Boundary Conditions
Dirichlet boundary conditions, constant values of hydraulic head and concentra-

tion, are specified for the left and right boundaries of the model representing the
core's inflow and the outflow regions, respectively (Table 6.1.4).
Table 6.1.3. Non-default parameter settings for the two property zones (1) and (2)
Property Unit Value

Property Zones [-] 2 (core and inflow/outflow zone)
Initial Hydraulic Heads [m] 68/38 (left/right boundary)
Constant Temperature [0C] 20
Initial Porosity [- ] 0.019 (1) and 0.137 (2)
Initial Permeability [m 2] 5.0xlO- 17 (1) and 5.4xlO- 14 (2)
Anhydrite [mol m- 3] 2550 (1) and 0 (2)
Initial Solutions [-] 2 (in property zones 1 and 2)
pH [- ] 6.8 (1) and 7.0 (2)
Calcium [mmol L- 1] 20.94 (1) and 0.0 (2)
Sulfate [mmol L- 1] 20.94 (1) and 0.0 (2)
Tracer 1 [mmol L- 1] 10 (at left boundary)
Transport Parameters (general)
Longitudinal Dispersion Length 0.0001 (everywhere)
Transversal Dispersion Length 0.0001 (everywhere)
Diffusion Coefficient o(all species)
Reaction Parameters (general)
Anhydrite Saturation Index [- ] 0.0
Fractal Exponent ofthe Reaction [-] 3.5
Table 6.1.4. Boundary conditions at the left and right boundaries
Process Setting
FLOW -1 (constant hydraulic head)
Wells none
Recharge none
TRANSPORT -1 (constant concentration)
Wells none
Simulation Run and Characteristic Numbers
Due to the short and continuously decreasing time steps, the complete simulation
requires a total simulation time of about 3 weeks on a Pentium III personal com-
puter with a 983 MHz processor. Table 6.1.5 lists the numbers characterizing the
simulation run.
238 Michael KUhn
-
0.02 0.04 0.00 0.08
25 [m'al
core length [m]
Fig. 6.1.3. Porosity distribution in the core after a 20 days (top) and 45 days (bottom). Ar-
rows show the Darcy velocity in [m a-I], scaled according to the reference arrow shown
Table 6.1.5. Characteristic numbers for the first and last period of the numerical experi-
ment (separate values for the x- and z-direction).
Number Unit First Period: Value (x / z) Last Period: Value (x / z)

Maximum Peelet number [-] 10.0110.0 10.0/10.0
Average Peelet number [-] 9.84/0.2 9.73/0.8
Maximum Courant number [-] 0.19xlO-4 / 0.5xlO-4 2.33/1.38
Average Courant number [-] 0.53xlO- 5 /0.28xlO-6 0.244/ 0.20xlO-'
Max. Darcy Velocity [m d-'] 0.21/0.045 22.0/8.1
6.1.5 Results and Discussion
As an illustration of the growth of a preferential flow Fig. 6.1.3 shows the porosity
distribution within the core after 20 days (top) and 45 days (bottom).
At the beginning of the simulation, two preferential flow paths start growing
from the two downstream comers of the initial heterogeneity. After 20 days, one
finger stops growing (Fig. 6.1.3 top) while the other one grows further and also
towards the center of the core. Finally, after 45 days, this finger consumes the first
one, thus forming one single preferential flow path (Fig. 6.1.3, bottom; Kuhn and
St6fen 2001).
In Fig. 6.1.3, the highest flow velocities occur at the tips of the flow channels,
their magnitude increasing with time. Also, the volume of the core, which experi-
ences significant flow, increases with time and the size of the preferential flow
path. Initially the infiltration occurred just the inlet section, i.e. the left boundary
of the core. With time it increases too, and so does the recharge rate.
Fig. 6.1.4 shows the growth of the simulated preferential flow path length with
time. The breakthrough occurs after 48 days. The growth can be fitted by an expo-
nential function with a high correlation coefficient.
As the fingers grow, the rate of water flooded through the core increases (Fig.
6.1.5). In the laboratory experiment, a breakthrough occurs after 40 days, earlier
than in the simulation (48 days). The increased recharge rate is due to the continu-
ously growing core permeability (Fig. 6.1.6). Here too, the numerical simulation
results are tailing the laboratory data. The assumption is obviously not correct, that
the permeability of the channel dominates the permeability of the entire core:
While the numerical simulation reproduces both the sudden permeability increase
at the time of the breakthrough and the slower increase of permeability with time
after the breakthrough (Fig. 6.1.6), there is a clear offset between the permeabili-
ties at the end of the simulation and the end of the laboratory experiment.
The fact that the permeability of the preferential flow path at the end of the
simulation is too low indicates that the value of 3.5 used for the fractal exponent
was too low. The low permeability regions of the core participate more in the flow
regime than originally assumed. A larger final flow path permeability in the simu-
lation would correspond to a higher total flow through the core, and to a larger av-
240 Michael Kuhn
erage core permeability. This would yield an earlier breakthrough and a more ac-
curate match of the laboratory experiment and the numerical simulation.
0.08
0.07 /0
0.06 y = 0.006geo.0511x /0
r--I
8 0.05
'--' R2 = 0.9889 ./
'to 0.04 /
53 0.03 Y
~
0.02 0 ~
~
0.01 ..... --v
0.00
o 10 20 30 40 50
Time [days]
Fig. 6.1.4. Growth of the channel length with time (circles) and numerical fit (full line;
R: correlation coefficient). In the simulation, the breakthrough occurs after 48 days
The permeability increase is caused by anhydrite dissolution in the core. The

total amounts determined for the simulation and the laboratory experiment agree
almost perfectly (Fig. 6.1.7). During the simulation, the calcium concentration at
the core outlet is constant at 21 mmol L- 1 (840 mg L- 1), corresponding to thermo-
dynamic equilibrium. The value in the laboratory experiment is nearly identical at
about 20 mmol L- 1• After breakthrough, both the laboratory experiments and the
simulation show a rapid decrease in calcium concentration, approach a constant
value of about 2.5 mmol L- 1•
This is because water, which is still in equilibrium with anhydrite, is diluted by
water flowing through the preferential flow path. This water does not get into con-
tact with anhydrite anymore because anhydrite is completely dissolved in the pref-
erential flow path. Therefore, this water is completely depleted in Ca2+ ions.
6.7.6 Conclusion
A model was set up for the experiment of Baermann et al. (2000b). For lack of
information on the exact initial distribution of anhydrite in core sample P6, an ini-
tial heterogeneity at the center of the core inlet is assumed. This disturbance in the
otherwise homogeneous core develops into a preferential flow path - due to the
dissolution of anhydrite. Finally, a breakthrough occurs when the flow path

reaches the outlet of the core (Fig. 6.1.3; Kuhn and SWfen 2001).
500
!•
~
•
~ 400 •
'"0 •
......... • simulated i
~ 300
I•
u
o laboratory
L-...I
200 n
)
I-<
(])
~ DO
~ 100
n
0 .n DO .-JIll'
o 0
T T
o 10 20 30 40 50
Time [days]
Fig. 6.1.5. Flow rate of water through the core in mL d- I in the laboratory experiment (open
squares) and the numerical simulation (full triangles)
,---,
100.000
• simulated 00
oCO
0
0 10.000 f-----
olaboratory
S
L.-.J
.0
....... 1.000
~o(
,........
.......
.-§
Q)
§
0.100
• . ..... 0 ~cr6>~
Q) 0.010 v
P-.i
0
0.001
10 100 1000 10000 100000
Flooded Water [mL]
Fig. 6.1.6. Average permeability of the cores measured in the laboratory (open circles) and
determined from the numerical simulation (full circles) as a function of total water volume
242 Michael KUhn
Fig. 6.1.7. Calcium concentration (open/full diamonds: experiment/simulation) in the solu-

tion flowing out of the core and total amount of anhydrite dissolved during the simulation
(open/full squares: experiment/simulation) versus the water volume flooded through the
core
The dissolution of anhydrite results in an increase of preferential flow path po-

rosity and penneability. It was assumed that the average core penneability is de-
tennined by the penneability of the channel, where most of the water flows. Gen-
erally, the penneability increases of the numerical simulation and the laboratory
experiment are similar (Fig. 6.1.6), but there is an offset between the values at the
end of the experiment. There is an extremely good agreement, however, between
the amounts of dissolved anhydrite and the calcium concentrations flowing out of
the core (Fig. 6.1.7).
Beside the preferential flow path, low penneability regions of the core contrib-
ute more to the fluid flow than originally assumed. A fit of the experimental re-
sults by the numerical simulation, in particular an earlier breakthrough and a
higher final average core penneability, may be achieved with a penneability-
porosity relation which is more sensitive to anhydrite dissolution. This would cor-
respond to a fractal exponent larger than the value of 3.5 used in this simulation.
Although the initial conditions for the numerical experiment need to be im-
proved further (mineral and penneability distribution), this simulation demon-
strates that even with the approximations invoked here, a very reasonable fit of
core flooding experiment and numerical simulation of reaction front instabilities
can be obtained.
6.2 Modeling Flooding of a Sandstone Core with Reactive Transport and Subsequent
Changes in Porosity and Permeability 243
6.2 Modeling Flooding of a Sandstone Core with Reactive

Transport and Subsequent Changes in Porosity and
Permeability
10m Bartels, Michael Kuhn, Christoph Clauser, and Volker Meyn
• Application field: Rock-Water-interaction, Laboratory experiment,

Code Validation
• Problem class: Coupled flow, transport and chemical reactions
• Dimension and size: quasi I-Dl, 2 x 250 nodes
• File name on CD-ROM: flooding.psi
6.2.1 Problem description and experimental data
Hydrothermal heat mining installations are major capital investments. They usu-
ally involve two or more production and injection wells. In order to payoff, op-
eration times of 30 years and more are required during which sufficiently large
flow rates must be maintained at the injection and production wells. Therefore,
permeability is a key parameter for a successful heat mining, particularly in the
vicinity of the wells.
Reservoir fluids are often highly saline brines, such as, for instance, in the
north German sedimentary basin where thermal waters are almost saturated with
sodium chloride, earth alkaline sulfates and carbonates. When cooled brines are
re-injected into a reservoir, the chemical equilibrium between the formation water
and the reservoir rocks is disturbed. This will prompt temperature induced
dissolution or precipitation of minerals, if not prevented by kinetic barriers. In the
worst case this may cause a more or less irreversible sealing of the reservoir.
In order to predict the amount of precipitation or dissolution over the entire pe-
riod of operation the complex interaction of the involved processes - flow, heat
transfer, multi-species transport, and chemical reactions - needs to be understood.
This complex regime is characterized by steep fronts in temperature and concen-
tration of dissolved salts as well as high flow rates and large temperature differ-
ences which are required for an economic heat mining. These processes can be
predicted only by numerical simulation.
To achieve a certain degree of confidence with respect to the predicted reser-
voir behavior, numerical results need to be validated by comparison with observa-
tions. However, the evolution of the mineral and permeability distribution in the
reservoir in space and time cannot be observed directly. Also, the active geother-
mal installations in sandstone reservoirs have not been operating for 30 years yet.
1 because of equation solver restrictions a I-D model consists of two identical parallel rows
244 JOm Bartels, Michael Kilhn, Christoph Clauser, and Volker Meyn
Therefore, a one-dimensional laboratory model was set up to study processes at a

thermal front such as encountered in heat mining. In this core flooding experiment
temperature, pressure, flow rate, and salinity in a sandstone core are comparable
with the conditions at the temperature front in a deep geothermal hot water reser-
voir. Model validation is obtained by comparison of simulation results with per-
meability observed after the core flooding experiment (Bartels et al. 2002).
Core flooding experiment A series of flooding experiments was performed on
cores of Bentheim sandstone which is very clean and consists of virtually only
quartz-cemented quartz grains. The diameter and length of the cores were 29 mm
and approximately 500 mm, respectively. Prior to flooding small amounts of iron
were flushed out using hydrochloric acid. Then a total of 10.8 g of anhydrite was
deposited in the pore space along the entire length of the core. Most probably, this
precipitated anhydrite is not distributed homogeneously. Therefore, the variation
of permeability along the core was measured using a custom-made ring gas-
permeameter shown in Fig. 6.2.1.
Fig. 6.2.1. Construction of the ring gas-permeameter - 1: annular canal; 2: pressurized

sealing; 3: bearing; 4: core
Gas is conducted into the annular canal (1) at constant molar flux. The gas flows
into the core via the circumference and out against ambient pressure. The device
does not involve two-phase flow. Releasing the sealing ring (2) each time, the ring
permeameter is moved along the core in constant increments. The pressure differ-
ence between inlet pressure and ambient is measured at every step. The pressure
differences is used to determine numerically the axial permeability distribution
presuming negligible radial variation. With this device the permeability distribu-
tion was measured after both the preparation of the cores and the flooding ex-
periment. However, in the described experiment it had not been possible to meas-
ure the permeability of the untreated core. As permeability is the only
continuously measured rock property all information about porosity and mineral
redistribution had to be inferred from it. To follow the permeability variation
within three core segments during the transport experiments continuously, four
pressure tips were installed through the core sleeve.
As shown in Fig. 6.2.2 the core was segmented in three parts. The end segment
was heated and held at a constant temperatures of 100°C at the outflow. The cen-
tral segment was thermally isolated. Fluid flow was from the cold to the warm end
and the out-flowing brine was re-injected at the lower temperature of 80°C, so
that a steady-state temperature gradient of about I K cm- 1 was over a distance of
20 cm in the central segment.
Segment 1 Segment II Segment III

4 • 4 • .4---------+
innow
Fig. 6.2.2. Experimental set-up; total length is 0.5 m
For a period of 20 days flooding of the core was maintained at a specific dis-
charge rate of 1.1 meter per day. This corresponds to a distance of 10-100 m from
an injection well in an operated heat-mining field. The overburden pressure was
10 MPa. Salinity was 100 g L- 1 ofNaCI . The concentration of the dissolved cal-
cium was analyzed at the outlet of the cores. After flooding permeability was
measured continuously along the core with the ring gas permeameter. Where sig-
nificant changes in permeability were observed samples were taken from the core
and permeability, porosity and anhydrite content were determined. Also scanning
electrode microscopy was used to display changes in the internal pore structure.
The parameters of this anhydrite redistribution experiment are listed in Table
6.2.1. Fig. 6.2.3 displays the observed permeability distribution before and after
the flooding experiment and the simulated steady-state temperature profile along
the core. Comparison of initial and final curve shows a permeability increase in
the upstream, low-temperature core section and a permeability reduction at the
temperature front, i.e. in the region of the steepest positive temperature gradient.
Table 6.2.1. Observation data used for simulating the core flooding experiment
Mean porosity after preparation with anhydrite 24.6%

Anhydrite content in the core after preparation 10.8 g
NaCl concentration of the fluid 100 g L- 1
Total duration of flooding 474 h
Fractal exponent 11.3
Sealing pressure lOMPa
Inflow temperature 80 °C
Outflow temperature 100 °C
246 Jom Bartels, Michael KUhn, Christoph Clauser, and Volker Meyn
100~~~~--~---L--~----~--~----~--~--~--~
./
./
-- 4x10·'2
95 3x10·12
() N
o
E
.~ .s
~
.a~ 90 2x1O,' 2 ~
:c
ell
Q) Q)
a. E
E - • temperature Q;
~ c..
--<>- permeability (t=O) /
85 -permeability after 474 h / 1x1O·' 2
/
- - - --
80 -+--r---.----,---.---,---,..:~~~!e...,..__-_r-~~ Ox10o
o 0.1 0.2 0.3 0.4 0.5
Core position in m
Fig. 6.2.3.Variation of permeability with position x along the core after preparation with
anhydrite measured with a ring permeameter before (circles) and after flooding (triangles).
The simulated steady-state temperature field is shown as a dashed line (after Bartels et aI.,
2002)
Fig. 6.2.4. REM micrographs of the pore space in the region of maximum permeability re-
duction after flooding. Large figure: Overview of the distribution of precipitated anhydrite
in pore space. Small inset: Typical shape and size distribution of the precipitated anhydrite
crystals (length scale in both figures is 10 11m; after Bartels et aI., 2002)
Fig. 6.2.4 shows precipitated fine-grained crystals in this region of maximum

permeability reduction after flooding. The small crystals with a size of 0.5 - 15
!lm are concentrated in clusters at or near the pore throats. Due to the special
preparation of the core described above the only process conceivable for these
permeability changes is anhydrite transport by dissolution within the low tempera-
ture region followed by precipitation downstream at elevated temperature.
6.2.2 Model Description and Assumptions
Eq. 2.67 (chapter 2) needs to be applied twice in order to set up a numerical model
for the flooding experiment: First, to calculate the initial distribution of anhydrite
in the prepared core from the measured initial permeability via porosity:
~c(x) = <Pprep(x)-<Punprep(x),
(6.2.l )
vmol
where ~c is the change of mineral concentration per volume unit in mol m- 3,

and Vmol the molar volume of the precipitated mineral. The indices of <P refer to the
porosity of the unprepared and the prepared core before the experiment
Since kunprep(x) and, consequently, <Punprep(x) were not available <Punprep had to be
substituted by its mean value <<Punprep> obtained from
( <Punprep ) = (<Pprep) + V Ctotal , (6.2.2)

core Pmineral
where Ctotal is the total amount of mineral used for preparation, Pmineral is the
density of the precipitated mineral, and V eore the total core volume.
Calculation of the initial mineral distribution by this method is based on the
measured mean porosity and permeability distribution (Fig. 6.2.5) and the fractal
exponent derived from statistical analysis of data from core samples. Correspond-
ing values of porosity and permeability from the regions of dissolution and pre-
cipitation were used for a semi-logarithmic fit of Eq. (2.67). Linear regression on
logarithmic scale with 10 data points yields an exponent Dr= 11.3 for the porosity
range 0.1 with R2 = 0.82, where R is the correlation coefficient. This value
was used to (1) calculate the initial mineral distribution (Fig. 6.2.6) from the
measured permeability, and (2) calculate permeability changes in the numerical
simulation with Eq. (2.67) from porosity changes, i.e. from the time dependent
mineral distribution:
(6.2.3)
where ~V spee is the volume change per volume unit, t the time and ~t the time
step. The resulting total amount of anhydrite in the core is 10.9 g compared with
10.8 g from chemical analysis. In contrast, simulations with exponents in the
range of 3 - 5, which are typical for sandstones with smooth internal surface,
yielded bad fits to the data.
The steady-state temperature distribution along the flooded core was obtained
from an independent 2-D SHEMAT simulation of coupled flow and heat transport
only. Boundary conditions are defined by the measured inflow and outflow tem-
248 10m Bartels, Michael KUhn, Christoph Clauser, and Volker Meyn
peratures. The simulation accounted also for the heating of the core mantle over a
length of 165 mm in the last segment and the thermal insulation of the central seg-
ment over a length of 121 mm. The flow rate in the model was held constant and
equal to the measured one. The resulting temperature distribution (dashed curve in
Fig. 6.2.3) was held constant in the numerical simulation of the complete flood
experiment discussed in the following section. All important model settings are
summarized in Table 6.2.2-Table 6.2.6.
Table 6.2.2. Numerical settings
Feature Setting
Flow - time weighting 0)=1.0 (fully implicit)
Transport- time weighting ro=1.0 (fully implicit)
Grid resolution 2mm
Dispersion length I mm
Anisotropy factor in y-direction O.
~t / total simulation time 170s/474h
Table 6.2.3. Boundary conditions
Process Setting
Flow well at inflow and outflow node: ±8.215x 10. 9 m3 S·1
Heat transfer T(t)=const.
Inflow: Re-injection of outflow concentration
Species transport
Outflow: production well
Table 6.2.4. Characteristic numbers
Number Value
Maximum transport Peclet number 2.0
Maximum transport Neumann number 2.8
Maximum Courant number 5.2
Table 6.2.5. Coupling
Component Setting
Flow and chemical reactions: fractal Kozeny-Carman Dt<2)=Dt<3)=12.0
Table 6.2.6. Reaction properties
Component Setting
Type equilibrium
Dissolved substances Na, CI, Ca, S
Minerals anhydrite
3.94E.a12
3.62E.a12
3.30E.a12
2.98E.a12
2.66E.a12
2.34E.a12
2.02E.a12
1.70E.a12
1.38E.a12
1.06E.a12
7.39E.a13
4.19E.a13
Fig. 6.2.5. Initial permeability distribution of the core flooding experiment, displayed by
the PS result viewer
901
819
737
655
573
491
409
328
246
164
82
o
Fig. 6.2.6. Initial anhydrite distribution calculated for the core flooding experiment from
measured permeability, displayed by the PS result viewer
0.28 -+_~L-_...l.-_---L_ _L-_-'-_--'-_ _-'---_--'--_----'_ _+- 4x1 0'12
0.24
, , ,,'
,,
; 3xlO,12
0.20 N
\ , E
,-'
.!:
~ :Y.
:::: 0.16
'iii 2x10,12 ~
o ii
& 0.12 co
Q)
E
....
~ from lab analysis Q)
0.08 c...
-&-0 k from lab analysis 1xlO'12
- - k (permeameter) after flooding
0.04
0.00 Ox10 o
0 0.1 0.2 0.3 0.4 0.5
2000
1600
~
"6 _measured final anhydrite content
E - • initial anhydrite content
.s 1200 - - - - simulated anhydrite content after 118 h
'E - - simulated final anhydrite content
2c
0
()
800
ro
Co
c
~
400 ".
,r '\
0
0 0.1 0.2 0.3 0.4 0.5
Core position in m
Fig. 6.2.7. Comparison of simulation results with data. Top panel: Simulated final porosity
(bold dashed line), permeability (bold full line), and data from measurements on core
specimens (horizontal bars) and with the ring permeameter (fine line); Bottom panel: Simu-
lated mineral content before core flooding (long dash), after 118 hours of flooding (short
dash), and after 20 days of core flooding (solid line) compared to data measured on core
specimens after flooding (horizontal bars with error bars). The length of the horizontal bars
in both panels corresponds to the size of the analyzed core specimen (after Bartels et a!.,
2002).
The transient changes in the distribution of the anhydrite is shown in three

snapshots corresponding to different stages (lower part of Fig. 6.2.7).
Clearly, anhydrite is continuously redistributed downstream across the tem-

perature front as observed in the core flooding experiment. Generally, the final
numerical simulation result fits the observed mineral content, porosity and perme-
ability. In detail, both the porosity and permeability reduction in the precipitation
zone and the maximum measured value of anhydrite concentration are reproduced
with good accuracy. The simulated outflow concentration of dissolved anhydrite
is 24.7 mmol ktl H2 0. The measured value is 24.5 mmol kg-I H20.
Additional simulations, not discussed here, with lower fractal exponents or dif-
ferent kinetic reaction rates were performed for comparison and sensitivity stud-
ies. They yielded significantly lower maximum values of anhydrite concentration
in the precipitation zone.
In our preferred model, deviations between observation and simulation still oc-
cur in respect to the position of the dissolution front which propagates down-
stream from left to right. Compared to data, the reduction of porosity and perme-
ability at the end of the simulation sets in 5 - 8 cm too far downstream (Fig. 6.2.7,
upper part). On the other hand, the simulated anhydrite content is within the un-
certainty range of the laboratory analysis (Fig. 6.2.7, lower part).
The core flooding experiment shows that increase and reduction of permeability
are associated with dissolution and precipitation of anhydrite, respectively. A dis-
solution front accompanied by a permeability increase up to the level of the un-
prepared core is shifting downstream. This strongly suggests that anhydrite is
completely washed out from this region.
Dissolution in this low temperature region is due to the fact that the soluble
amount of anhydrite at 80 DC at the inflow is larger than at the outflow at 100 DC
where the concentration of dissolved anhydrite (0.0245 mol kg-I) determined in
fluid analyses is at equilibrium (Kuhn et al. 2002a). Therefore, chemical equilib-
rium can be assumed, as was the case in the successful simulation described here.
This means that the chemical reaction rates are sufficiently rapid, and deviations
from equilibrium at a fixed core position caused by transport are equilibrated
practically instantaneously by dissolution or precipitation. As a consequence, the
largest permeability reduction is found where the gradient of temperature is steep-
est.
Beside the measured and simulated fluid compositions at the outflow, the good
agreement between the laboratory data and simulation results, which assume
chemical equilibrium, provides a second justification for neglecting the influence
of reaction kinetics in simulations of anhydrite sealing or flushing during the pro-
duction of hot water from deep reservoirs. Both, permeability increase and reduc-
tion occur in this context. The net effect of this simultaneous improvement and
deterioration of reservoir properties is discussed in more detail in companion pa-
pers (Kuhn et al. 2002a, 2002b).
Finally, this simulation demonstrates that our improved chemical reaction
model implemented in SHEMAT and already verified by solubility data (see
chapter 4.1 and Kuhn et al. 2002a) yields quantitatively correct results for com-
plex flow and transport regimes typical for managed hot water reservoirs, i.e. re-
active flow of highly saline brines through a porous medium at varying tempera-
ture and high pressure.
The fractal k-~-relation (Eq. 2.67) is applied twice at sensitive points of our
model validation procedure. Therefore, it is an important feature of this simulation
that the good fit of the data by the model was achieved without further adapting
Df in Eq.(2.67). Rather, the fractal dimension Df was obtained purely from a
straightforward application of the fractal theory to the data (see Sect. 4.2). The re-
sults therefore indicate that the frequently made assumption of smooth and spheri-
cal grains (corresponding to Df = 3) is not justified in the case of precipitation of
anhydrite in a comparatively rapid flow regime, typical for managed geothermal
reservOirs.
In summary, laboratory and numerical experiments prove that at least for a
simplified system under well-controlled laboratory conditions, it has been possible
to successfully model dissolution-precipitation effects and associated porosity and
permeability changes. This suggests that the numerical code SHEMAT is suitable
to simulate transient processes and changes in reservoir properties during heat
mining in reservoirs.
6.3 Injection Well with Reaction Kinetics 253
6.3 Injection Well with Reaction Kinetics
Michael Kuhn and Wilfried Schneider
• Application field: Transient simulation of the change of formation properties

around an injection well of a geothermal installation due to chemical reactions
• Problem class: coupled flow, heat transfer, transport, and chemical reaction
(thermodynamic equilibrium and reaction kinetics)
• Dimension and size: 2-D, horizontal, 51 x 51 cells = 2601 nodes
• File names on CD-ROM: InjWell\anhydrite.psl; barite.psl
Experience from the petroleum and geothermal energy industry indicates, that re-
injection of cooled, highly saline solutions into a sandstone aquifer often leads to a
permeability reduction in the reservoir rock (Ungemach 1983). This permeability
reduction can be attributed to two principal mechanisms. On the one hand pore
throats can be plugged by particles either introduced into the formation or eroded
by the injected water (Vemoux and Ochi 1994, Kiihn et al. 1998). On the other
hand the hydraulic path can be restricted by precipitation of minerals due to mix-
ing of injected water and formation water or temperature effects. At a well injec-
tivity is most sensitive to changes in the formation around (1-10 m) the injection
well (Boisdet et al. 1989). In this study we therefore address mineral reaction
processes and resulting changes of formation properties near the well.
PS and SHEMAT were applied to two case studies investigating the change of
formation properties around the injection well of a geothermal doublet installation,
possibly causing dissolution and precipitation of the mineral phases anhydrite and
barite. In the studied temperature range, anhydrite and barite are minerals with ret-
rograde and prograde solubility, respectively. This means that the solubility of an-
hydrite decreases with temperature while that of barite increases. In some north
German hydrothermal reservoirs, diagenetic anhydrite cementation is responsible
for a substantial reduction of permeability compared to non-cemented sandstone
of the same formation. Kuhn et al. (1997) showed that precipitation of barite dur-
ing the brine reinjection is possible from the thermodynamic point of view with
reaction kinetics as the only restricting factor.
254 Michael KUhn and Wilfried Schneider
ModeJ domain
The studied zone around the injection well comprises an area of 51 m x 51 m with
a layer thickness of 30 m. This is discretized into an equidistant grid of 1 m inter-
val (Fig. 6.3.1). The well is located at the center of the model domain.
Fig. 6.3.1. Model domain of 51 m x 51 m; . : injection well; 1-7: monitoring points
Time Parameters
Initial simulations showed that a non-reactive tracer front reaches the model
boundaries after 4 days. This defines therefore the total simulation time.
The entire simulation time was divided into 3 stress periods for the case study
of anhydrite; the case study of barite was conducted within one period. Table 6.3.1
shows the number of stress periods, the number of time steps within each period,
the resulting time step length, and the frequency in which data was stored in the
monitoring files.
Table 6.3.1. Time parameters (specific values for barite in parentheses)
Period Length [d] Number of time steps Time step size [s] Storage frequency
1 1 (4) 100 (400) 864 4
2 1 50 1728 2
3 2 50 3456 1
Numerical settings
The Il'in scheme is used in solving the transport equations. Transient calculations
are performed with implicit time steps for flow, heat transfer, and solute transport.
Table 6.3.2 summarizes the numerical settings:

Feature Setting
Heat transfer advection scheme Il'in
Solute transport advection scheme Il'in
Flow - time weighting co= 1.0 (implicit)
Heat - time weighting 0)= 1.0 (implicit)
Transport - time weighting 0)= 1.0 (implicit)
Flow - relaxation of solver 1.0

Heat - relaxation of solver 1.0
Transport - relaxation of solver 1.0
Flow - convergence limit 10'4 m
Heat - convergence limit 10'2 K
Transport - convergence limit 10-6 mmol L- l
Initial Parameter Settings
For the 2D simulations a model was set up corresponding to a "typical" north

German aquifer at a depth of 1500 m, with appropriate properties of flow (Table
6.3.3), heat transfer (Table 6.3.4), transport (Table 6.3.5), and reaction (Table
6.3.6). The catchment area of the injection well is assumed to be homogeneous
and isotropic.
In the first case considered, the sandstone formation is assumed to be cemented
by 0.8 weight % of anhydrite. This corresponds to 150 mol anhydrite per m3 of
bulk rock. This is used as a homogeneous initial value for the entire simulation
domain. The sensitivity of the relationship between permeability k and porosity 
relationship on the concentration of anhydrite was studied in simulations with dif-
r
ferent exponents, which depend on the fractal dimension of the pore space struc-
ture (Eq. 6.3.1; cfChapter 4.2 and Pape et al. 1999):
k = ko [ ~ etal
exponent
(6.3.1)
Three alternative values were used for the fractal exponent: An exponent of 3.0
such as often used in basin analysis (Ungerer 1990). This value corresponds to a
petrophysical model consisting cylindrical capillaries or closely packed spheres,
both with smooth surfaces. However, this model only fits the rare type of a clean
sandstone with smooth, equal sized grains, such as the quartz-cemented Fontaine-
bleau sandstone with a porosity ~ > 8 % (Bourbie and Zinszner 1985). An expo-
256 Michael Kuhn and Wilfried Schneider
Table 6.3.3. Fluid flow properties
Property Unit Value

Initial hydraulic heads [m] 1500
Initial porosity [-] 0.l5
Initial permeability [m 2] 0.5xlO- 12
Rock compressibility [Pa-I] 1.0x I 0- 08
Table 6.3.4. Thermal rock properties
Property Unit Value

Density x Specific heat capac- 2500
ity
Thermal conductivity 2.0
Temperature 100
Table 6.3.5. Transport properties
Property Unit Value

Longitudinal dispersivity [m] 0.5
Transversal dispersivity [m] 0.5
Molecular diffusion coefficient [10- 8 m2 S-I] 0.5
Property Unit Value

Initial Fluid Composition
pH [ -] 7.0
Sodium (Na) [mmol L- l ] 1700.0
Chloride (CI) [mmol L- l ] 1700.0
Case Study Anhydrite
Anhydrite [mol m-3] 150.0
Anhydrite Saturation Index [-] 0.0
Anhydrite - Molar Volume [m 3 mor l ] 4.6xI0- 5
Fractal Exponent (<j» 10%) [ -] 3.0; 4.85; 12.0
Case Study Barite
Barite [mol m- 3] 0.45
Barite Saturation Index [ -] 0.0
Barite - Molar Volume [m 3 mor l ] 5.19x 10-5
Fractal Exponents [-] 1.0; 2.0; 10.0
Internal Surface [m 2 m- 3] 405,000
Barite - Portion ofthe Surface [ -] 1.0
Barite - Reaction Rate [mol m-2 S-I] 3.6xlO-8
Barite - Activation Energy [J] 3.6xlO-2o
nent of 4.85 was derived from petrophysical data of an anhydrite-cemented sand-

stone. This corresponds to an early stage in diagenesis. An exponent of 12 was de-
termined in a core flooding experiment (Bartels et al. 2002). It corresponds to the
dissolution and subsequent precipitation of anhydrite in an operated geothennal

hot-water reservoir, which may result in a mobilization, and dislocation of anhy-
drite.
In the second case studied, the same boundary conditions and the same brine as
before are applied to barite instead of anhydrite as the active mineral phase. The
sandstone fonnation is assumed to be cemented by 0.004 weight % of barite. This
corresponds to 0.45 mol barite per m3 of bulk rock and is used as initial value. Be-
sides sodium and chloride, barium and sulfate were also reinjected into the reser-
voir at a concentration of 0.24 mmol L· I each. This represents the amount of dis-
solved barite, which corresponds to the thennodynamic equilibrium in a sodium
chloride solution of 1.7 mol L· I at 100°C, the assumed fonnation temperature.
Data from the literature (Christy and Putnis 1993) were taken for the kinetic re-
action parameters of precipitation of barite. From published data, a reaction rate of
3.6 x 10.8 mol m-2 S-l was derived and an activation energy of3.6 x 10-20 J. The in-
ternal surface of the sandstone was assumed to be comparable to the one deter-
mined for Bentheim sandstone, i.e. 0.18 m2 g-I corresponding to 405,000 m2 m- 3•
Boundary Conditions
The aquifer is assumed impermeable at the top and the bottom. A constant hydrau-
lic head is assumed at all lateral boundaries corresponding to an aquifer depth of
1500 m (Table 6.3.7).
The well at the model center injects 20°C water at a rate of 50 m3 h-l. It is as-
sumed to be fully penetrating. The injected brine is a solution of 1.7 mol L- l so-
dium chloride with a pH of7. For the case study involving barite, barium and sul-
fate are injected additionally, both at a concentration of 0.24 mmol L- l .
Table 6.3.7. Boundary conditions (specific values for barite in parentheses)
Process Setting
FLOW -1 (constant hydraulic head)
Wells 0.0139 m3 S-I (injection)
HEAT -1 (constant temperature)
Wells 20°C (injection temperature)
TRANSPORT -1 (constant concentration)
Wells Tracer 50.0 (0.01) mmol L- 1
(Reinjected Concentrations) pH 7
Sodium (Na) 1700.0 mmol L- I
Chloride (Cl) 1700.0 mmol L- l
(Barium (Ba) 0.24 mmol L- I ;
Sulfate (S04) 0.24 mmol L- I )
Characteristic Numbers
Table 6.3.8 lists the numbers characterizing the simulation run.

Number Unit Value

Maximum Heat/Species Transport Peelet number [- ] 275/2.0
Average Heat/Species Transport Peelet number [- ] 7.32/1.18
Maximum Neumann number [- ] 0.668
Average Neumann number [-] 0.017
Maximum Darcy velocity [m d'l] 10.0
Anhydrite
The temperature regime during the injection process controls the chemical reac-
tions. Since anhydrite is more soluble in cold than in hot water (retrograde solubil-
ity) the concentration of calcium increases with decreasing temperature (Fig.
6.3.2). During the first two days the equilibrium concentration increases from
about 25 mmol L'I at 100°C to 66 mmol L'I at 20°C. After 2 liz days, anhydrite is
totally dissolved and the calcium concentration decreases rapidly. The two further
rapid Ca depletions observed (at 3.3 days and past 4 days in Fig. 6.3.2) are nu-
--
meric artifacts: Near the injection well the rectangular grid is too coarse to resolve
100 160
........ ........
0
0
.-.
o Temperature
90 ~
0 • Tracer 140
0 1J. Calcium -
80
2" 0
•• • Anhydrite 120
'0 70
..•
0
E
.§.
60
0
0 ~
~~ 100 l'
0
"' 0
~~
•• .§.
..•
() ~~
...
III
50
0 ~~
80 B
(J
•
•..-;:'0
~ 0 :§
~ 40 ~
>-
l-
• ~
•• 60 .c
.•
~ 0
0 c
••
~
0
t) 30 .~
~
<C
f... ~~ 0"00
0"0000, 40
I- ~
20
• ••
•
.
~
~ 20
10
• •• -~
0 0
0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0
Time [days]
Fig. 6.3.2. Temperature, tracer, calcium, and anhydrite concentration as a function of time
at an observation point located at a distance of3 m from the injection well
the steep temperature front. Thus, the resulting numerical dispersion provides cal-
cium to nodes from neighboring nodes, even if anhydrite is already completely
dissolved at this node. The second and third decrease occur when anhydrite disap-
pears at the neighboring nodes.
Injecting water at 20 DC into an aquifer with a formation temperature of 100 DC

triggers dissolution of anhydrite at the injection well, and transport of the dis-
solved elements Ca and S04 through the aquifer. The species transport is faster
than that of the lower temperature through the aquifer (Fig. 6.3.2). Therefore water
at 20 DC in equilibrium with larger amounts of Ca and S04 eventually reaches the
warm temperature front from upstream. There less CaS04 is soluble in the brine.
Therefore, anhydrite precipitates at the warm temperature front (Fig. 6.3.3) and
permeability is reduced as a consequence. When the cooling front propagates fur-
ther and a steady-state temperature of 20°C is approached the relocated anhydrite
is dissolved again. This means that the region of anhydrite enrichment and perme-
ability reduction is propagating through the aquifer together with the temperature
front.
Fig. 6.3.3. Anhydrite distribution after 4 days. The amount of anhydrite is reduced to zero
in a radius of about 4 m around the well. Beyond, the initial value of 150 mol m- 3 of anhy-
drite is enriched in an annulus of almost 5 m width
The evolution of hydraulic head at the injection well (Fig. 6.3.4) depends on the
relationship between porosity and permeability: the larger the fractal exponent, the
lower the required injection head. As a result of the dissolution of anhydrite
around the injection well, the injectivity of the layer increases compared to the
case of non-reactive flow. The excess pressure required for the injection depends
also strongly on the injection temperature. With increasing temperature the viscos-
ity of the water decreases, and the hydraulic conductivity of the formation layer
increases. This is why the hydraulic head does not reach a steady state during the
simulation period (Fig. 6.3.4). As the volume filled with cold water increases with
time the hydraulic conductivity of the entire aquifer decreases continuously. In the
period considered, the negative effect of the cold water on the injectivity is par-
tially compensated by the relocation of anhydrite in the formation. In conclusion,

the permeability increase due to mineral dissolution around the well dominates
over the permeability reduction due to precipitation at the temperature front.
1540,--------------------------------------------------,
• fractal exponent 3.0
1515~--------------------------------~ • fractal exponent 4.85
o fractal exponent 12.0
1510+-----,------.-----,------r-----,-----,------,----~
0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0

Time [days]
Fig. 6.3.4. Hydraulic head at the well as a function of time corresponding to reinjection
pressure for non-reactive flow and for different fractal exponents in the case of reactive
flow. The hydraulic head required injecting 50 m3 h- I of brine decreases with increasing
fractal exponent compared to non-reactive flow
Barite
Barite, in contrast to anhydrite, is an example for prograde mineral solubility. Bar-

ite saturated brines at 100 °e, are supersaturated in respect to an injection tem-
perature of20 °e. Thus, precipitation of barite occurs in the vicinity of the reinjec-
tion borehole (Fig. 6.3.5). At a distance of 3 m and 6 m from the well the barium
concentration reaches constant values in 1 day and almost 4 days, respectively, af-
ter the temperature front has passed. Obviously, both concentrations do not repre-
sent the thermodynamic equilibrium of BaS04, which is 0.095 mmol L- I at 20 °e.
This is due to the retarding kinetics of barite precipitation. At both observation
points the reaction does not reach thermodynamic equilibrium during the simula-
tion.
At 6 m distance from the well the barite concentration decreases at first. As the
injected solution has lost most of its barium sulfate content close to the well, the
0.13 ~------------------------~0.25
Component and well distance

0.24
0.11 • Barite (3 m) • Barite (6 m)
D Barium (3 m) o Barium (6 m) 0.23
~
"0
0.09
t--'""'l:qjt;;;;~~;;:;;:;:;:;;:;:;:;;:;:;:;;:;:;;;:;:;;;:;:;:;;:;;:;;:;;:;;:;;:;;:;;:;;:;;~~~~;;:;;;;;:;;;~ 0.22
% ~
oS +-_______oo-'\:o>o-_ _ _ _ _ _ _~""-------__l 0.21 ~
Gl 0.07
u
c:
~
0.2 oS
E
:! 0.05
0.19 'EIII
'C
10
~III 0.03 +--------~~--------~>=_---------_4 0.18
10
0.01
0.16
-0.01 + - - - - - , - - - - , - - - - - - , - - - - - - , - - - , - - - - - , - - - - , - - - - - + 0.15
0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0
Time [days)
Fig. 6.3.5. Barium concentration and change of barite concentration as a function of time at
observation points located at a distance of 3 m and 6 m from the well
0.80
Model area 51 * 51 m
. 0.45-0.50 . 0.50-0.55
Fig. 6.3.6. Barite distribution after a time period of 4 days. The initial amount of barite of
0.45 mol m· 3 is emiched around the well and depleted beyond
water is close to a low temperature equilibrium on its way to the location at 6 m

distance. Therefore, the concentration of the solution at this location becomes un-
dersaturated, because species transport is faster than the propagation of the tem-
perature front. When the water reaches the front and temperature increases, more
barite is dissolved and a depletion of barite occurs at temperature front (Fig.
6.3.6). After the cold temperature has reached this observation point, barite is
again precipitated. At 3 m distance from the well the phase lag between heat and
species transport is smaller than at 6 m distance and it appears as if the precipita-
tion of barite started immediately with the reinjection.
Fig. 6.3.6 shows that the immediate vicinity of the well experiences barite pre-
cipitation. The radius of this region depends on the reaction rate. In our numerical
experiment the reaction constant was derived from mineral data in the literature
(Christy and Putnis 1993). Exact barite reaction rates need to be determined in fu-
ture laboratory experiments. Permeability changes induced by barite precipitation
are negligible during the first 4 days of heat production because the precipitated
amounts of mineral are too small.
6.3.4 Conclusion
We studied the injection of a mineralized fluid into a reservoir as a function of

temperature and chemical reactions of the minerals anhydrite and barite. Anhy-
drite was identified as the reason for a substantial reduction of permeability north
German reservoirs, and there is also a potential risk of precipitation of barite dur-
ing reinjection.
The temperature-controlled dissolution of anhydrite around the cool well in-
creases the permeability, while the precipitation of anhydrite at the warm tempera-
ture front reduces it. The negative effect of the temperature on the injectivity is in
part compensated by these reactions of anhydrite, as the permeability increase has
a larger effect than the decrease.
In contrast to anhydrite, barite possesses prograde solubility. The reinjection of
cold brine leads to supersaturation of the solution in respect to barite. Although
barite precipitates around the injection well no significant permeability change or
hydraulic effect is observed during the simulation period.
6.4 Magmatic Intrusions in Long Valley Caldera 263
6.4 Magmatic Intrusions in Long Valley Caldera
Suzanne Hurter
• Application field: Geodynamics; regional conductive temperature field of the

crust across the Long Valley caldera, western United States of America
• Problem class: steady-state and transient heat transport with heat production
• Dimension and size: 2-D, vertical 1000 x 220 cells = 220000 nodes
• File names on CD-ROM: lv_cond.psllv_magma.psl
6.4.1 Long Valley Caldera: introduction and regional setting
Temperature measurements taken in boreholes situated within the seismically ac-

tive, volcanic Long Valley caldera and its surroundings reveal a complex tempera-
ture field (Lachenbruch et al. 1976a). The low geothermal gradients recorded at
the center of this caldera in the upper 2.5 lan seem to be incompatible with the
presence of a long-lived magma chamber, previously assumed as shallow as 7 lan.
In the 1980s, increased seismicity and inflation of the central part of the caldera
(the so-called "resurgent dome") was attributed to the intrusion of probably basal-
tic magma into the magma chamber. The temperature field in Long Valley is a re-
sult of the superposition of conductive convective and transient effects of varying
intensity, acting at different time scales. In order to quantify these effects with the
help of numerical models SHEMAT is used to create a temperature field in the ab-
sence of magma and in the presence of a long-lived magma chamber.
Long Valley caldera is situated at the eastern boundary of the Sierra Nevada
and at the western boundary of the Basin and Range physiographic-tectonic prov-
inces in the western United States. Long Valley seems to be placed within the Ba-
sin and Range (tectonic) province although in the subsurface its basement is com-
posed of Sierran batholithic rocks and associated metamorphic roof pendants
(Bailey 1989), i.e. Sierra Nevada basement. Therefore Long Valley is considered
to be situated in the transitional zone between these two provinces being influ-
enced by the characteristics of both "thermal provinces".
In the west of the caldera the Sierra Nevada province consists of mountain
ranges made up mainly of Cretaceous batholitic granites being actively uplifted.
The crust is about 40 lan thick. Here heat flow is one of the lowest in the continen-
tal United States with less than 50 mW m-2 • Temperatures measured in boreholes
reflect a dominantly conductive thermal regime (Saltus and Lachenbruch 1991).
In contrast, the Basin and Range province to the east of the caldera is character-
ized by a thinner crust, extensive Cenozoic normal faulting accompanied by basal-
tic and rhyolitic volcanism, high seismicity and low upper mantle seismic veloci-
ties attributed to high upper mantle temperatures. On average heat flow is much
264 Suzanne Hurter
higher and variable than in the Sierra Nevada: Mean heat flow in the Northern Ba-
sin and Range is about 92 mW m-2 (Sass et al. 1994).
The change in regional heat flow across the transition of Sierra Nevada to Ba-
sin and Range crust, i.e. across Long Valley, is abrupt. Against this background
the caldera itself and the associated magma chamber imprint their own thermal
signal. Numerical simulations of the regional setting provide a background ther-
mal field plus boundary conditions against which the effects of magma at depth
and hydrothermal circulation can be evaluated. These models serve also as starting
models to accompany the cooling after the eruption of magma as well as the heat-
ing due to the recent intrusion.
Two scenarios are investigated with steady-state models. First, the background
temperature field for Long Valley (transition zone between Sierra Nevada and Ba-
sin and Range) is established in the absence of magmatic heat sources (model
Iv_cond.psl). Next in a second model (lv_magma.psl) the temperature distribu-
tion caused by a long-lived magma chamber underneath the eastern part of the
caldera is simulated. These models are then used as initial conditions for transient
calculations: (l) conductive cooling of the magma chamber since the formation of
the caldera when it is assumed that all magma was removed by eruption, and
(2) the evolution of the temperature field (assumed to be initially unaffected by
magma at depth) in response to the intrusion 20 years ago. In the following I pre-
sent (a) the model geometry and (b) choice of boundary conditions and discuss the
data used to characterize the material properties of the model: (c) heat production;
(d) porosity and thermal conductivity. Finally the approach taken to represent
(e) the magma chamber and a recent intrusion is explained. First the steady-state
models are described followed by the transient ones.
(a) Model Geometry
The geometry shown in Fig. 6.4.1 represents an equidistant 200 m x 200 m discre-
tization of the geology, roughly an E-W cross section. The grid consists of 1000
columns and 220 rows i.e. 220000 nodes. Lateral and vertical extent are 200 km
and 44 km, respectively. Each numbered zone represents a set of 3 material prop-
erties with uniform values (anisotropy factor = 1): thermal conductivity (A) heat
production rate (A) and porosity (~). Zone 2 denotes upper crust, zones 3 and 4
middle and lower crust typical of Sierra Nevada. Zones 5 and 6 describe the Basin
and Range middle and lower crust while zones 8, 9, and 10 the Long Valley cal-
dera fill. Zone 7 represents the upper mantle underneath the Basin and Range and
Long Valley caldera. The shaded rectangle (zone 11) in the western part of the
caldera indicates the magma chamber extending from 5-10 km below sea level
(i.e. about 7-12 km below surface). For the case of a recent intrusion into the
magma chamber, the Zone 11 rectangle is diminished to a box of200 m thickness.
8 9 12
5
/ / 10 /
-
E
~
-5
2
11 I 2 ( 2
c
0 5
-15
~ 3
>
Q)
iIi -25 6
4
----------
-35 7
50 60 70 80 90 100 11 0 120 130 140 150

Distance (km)
Fig. 6.4.1. Model geometry and material zones. Each zone is described by uniform values
of porosity, thermal conductivity, and heat production rate (Table 6.4.1). Gray shading (11)
indicates the magma chamber, the thick vertical black bar the location of the LVEW bore-
hole. The model continues without change to the left to 0 km and to the right to 200 km.
Table 6.4.1. Material Properties
Description Material or Porosity Thermal Conductivity Heat Production

Zone Number [-I [W m- I KI] [J.LW m-3]
SN+BR upper crust 2 0.001 3.0 1.2640
SN middle crust 3 0.001 2.5 0.3811
SN lower crust 4 0.001 2.5 0.0850
BR middle crust 5 0.001 2.5 0.5064
BR lower crust 6 0.001 2.5 0.1925
BR upper mantle 7 0.001 3.0 4.0000
caldera post-BT 8 0.001 1.0 1.2640
caldera Bishop Tuff 9 0.001 2.5 1.2640
pre-caldera volca-
10 0.001 4.0 1.2640
nics and sediments
magma chamber 11 0.001 2.5 0.0000
Air' 12 0.001 2.5 0.0000
SN=Sierra Nevada, BR=Basin and Range, BT=Bishop Tuff; ': pro-forma values, irrelevant
for computations
The remaining nodes are changed from type 11 material to type 2. The material
properties for each Zone are listed in Table 6.4.1. The approximate location of the
Long Valley Exploratory Well (L VEW) is indicated in Fig. 6.4.1. Model tempera-
tures at this location will be sampled vertically to be compared with measurements
taken in this well.
(b) Boundary Conditions

The upper boundary is the topographic surface. Elevations along the horizontal
distance between 50 km and 150 km (Fig. 6.4.1) were sampled from the Mariposa
266 Suzanne Hurter
topographic sheet (USGS 1970) and represent a section across the Ritter Range in
the west to the Pellisier Flats (White Mountains) in the east. The elevation at
50 km and at 150 km was continued laterally to the west and east respectively in-
creasing the model area in order to minimize the influence of the lateral bounda-
ries on the simulations. The temperature along this boundary is held constant at
8 DC.
Table 6.4.2. Initial and Boundary conditions
Feature Setting
Initial Temperature 8 DC (800 DC for zone 11)
Boundaries for HEAT
- topography T=const.
- magma (zone 11) T=const.
- bottom q=17mWm- 2
-left no flow
- right no flow
Sierra Nevada crust was chosen to be 40 km thick while the crust extends only
to 30 km depth underneath Basin and Range. The material between 30 km and 40
km underneath Basin and Range (Zone 7) represents the upper mantle. For lack of
information on the nature of the transition from Sierra Nevada to Basin and Range
crust underneath Long Valley caldera a ramp is assumed. Crustal thicknesses for
the section are based on results derived from seismic studies supported by gravity
surveys (Benz et al. 1990; Holbrook 1990; Catchings and Mooney 1991).
A basal heat flow of 17 m W m- 2 is imposed at the lower boundary. This is
equivalent to the reduced heat flow in the Sierra Nevada province (see section
"Heat Production" below for explanation). The upper mantle material (Zone 7) is
given an enhanced heat production rate of 4.0 J.! W m- 3 in order to generate the in-
creased heat flow assumed for the Basin and Range (50-67 m W m- 2; Lachenbruch
and Sass 1978) and to account for higher temperatures implied by the low seismic
velocities observed in this region. A "no heat flow" condition was imposed at the
lateral boundaries.
(c) Heat Production
In the Sierra Nevada province surface heat flow (qo) and surface heat production
rate (Ao) correlate, and there is a linear relationship between qo and Ao (Lachen-
bruch 1968; Saltus and Lachenbruch 1991):
(6.4.l )
with the following values:

- reduced heat flow qr= 17 mWm- 2
- characteristic depth D = 10 km
- mean surface heat production rate Ao =2 IlWm-3
This relationship is valid under differential erosion when heat production rate
as a function of depth has the form (Lachenbruch 1968):
A(z) = Ao exp (-z/D). (6.4.2)
A possible linear relationship for the Basin and Range province was discussed
(Roy et al. 1968) but could not be sustained as more data became available (La-
chenbruch and Sass 1977). Although no simple relationship exists, a general trend
of decreasing heat production with depth in the crust is supported by the analysis
of heat flow and heat production on metamorphic core complexes in the southern
Basin and Range (Lachenbruch et al. 1994). Despite this controversy, a qo-Ao re-
lationship is adopted here in which heat production rate decreases exponentially
with depth.
The mean value of Ao in Basin and Range is the same as that for Sierra Nevada
within the standard error of the mean (Lachenbruch and Sass 1978; Sass et al.
1994). Most heat production determinations in Basin and Range were made on
granitic rocks, an equivalent lithology to that in the Sierra Nevada. Therefore we
adopt the same characteristic depth D = 10 km for both provinces as suggested by
Lachenbruch and Sass (1978). If hydrothermal effects in the Basin and Range are
neglected, both provinces differ basically in basal (or reduced) heat flow. It is
about a factor of 3 greater in the Basin and Range (qr=63±25 mW m·2 ; Sass et al.
1994) than in Sierra Nevada (qr=17±2 mW m- 2).
Each material group (numbered zones in Fig. 6.4.1) has a single value of heat
production rate defined by the mean value of the depth dependent heat production
rate computed from:
(6.4.3)
were Zf and Zj are the top and bottom depth of the material group, respectively,
with A(z) as in Eq. 6.4.2. It is assumed that the exponential decrease of heat pro-
duction rate with depth applies throughout the crust. Values for each zone are
listed in Table 6.4.1.
(d) Thermal Conductivity and Porosity

In Sierra Nevada the rocks are made up of metamorphosed sediments (slate and
schist) and granitic rocks with a small amount of mafic volcanic rock. Granites
predominate in that part of the eastern Great Basin (Basin and Range) cut by the
model section. The caldera fill consists of about 1 km of post-caldera volcanics
and lacustrine sediments overlying up to 2 km of Bishop Tuff. At some places pre-
caldera volcanics and sediments are found between the Bishop Tuff and the base-
268 Suzanne Hurter
ment consisting of metamorphosed sediments of the Mt. Morrison roof pendant

and Sierran granites (Bayley 1989).
The mean thermal conductivity (A) for granitic rocks drilled in the vicinity of
Long Valley is 2.97 W m- I KI (Lachenbruch et al. 1976b) with no significant dif-
ference between Sierra Nevada and Basin and Range values. Higher values
(4.2 W m- I KI; Sorey et al. 1991) were measured on the Paleozoic meta-
sediments. The largest variations in thermal conductivity occur within the caldera
fill: 0.8-2.7 W m- I KI (Lachenbruch et al. 1976; Sorey et al. 1978 1991; Sackett
et al. 1999). Thermal conductivity for Bishop Tuff and rhyolite range from 2.1-
2.7 W m- I KI. Thermal conductivities of less than 1 W m- I KI are found in the
surficial (shallower than 300 m) rocks in the caldera, including very porous mate-
rials such as weathered volcanic flows and tuffs as well as alluvial and lacustrine
sediments. Generally the thermal conductivity of the rocks in the Long Valley cal-
dera increases with depth. The mean thermal conductivity from the surface to a
depth of about 600 m is 1.2 W m- I K- I .
In the model the topmost material group except for the caldera fill was assigned
a thermal conductivity of 3.0 W m- I KI which is closer to the mean of measured
values for granitic rocks of both provinces surrounding Long Valley caldera. The
caldera fill was given thermal conductivities resembling the measured profile ob-
tained from samples of the Long Valley Exploratory Well (L VEW) drilled to 3 km
depth into the resurgent dome in the center of the caldera (Sackett et al. 1999).
The top 1 km was given 1.0 W m- I KI, the next 1 km thick layer (Bishop Tuft) a
value of 2.5 W m- I K- I , and the following layer of 1 km representing the upper
part of the basement (meta-sediments and granitic rocks) 4.0 W m- I KI.
Thermal conductivity decreases with temperature and increases with pressure.
The thermal effect dominates over the pressure effect so that A(z) generally de-
creases with depth. Because the models here span the whole thickness of the crust
this effect will be significant. The temperature dependent thermal conductivity
feature of SHEMAT is used. The temperature dependence A(T) causes higher
temperatures at depth than would be expected for a vertically constant thermal
conductivity. As temperatures in Basin and Range are higher than in Sierra Ne-
vada at similar depths the thermal effect on A(z) will be larger in Basin and
Range.
In the present conductive model porosity only influences the bulk thermal con-
ductivity. Porosity is set to a small value of 0.001 because the values are based on
measurements of bulk thermal conductivity on water saturated samples.
(e) Magma Chamber and recent intrusion

Various seismic studies (Steck 1995; Dawson et al. 1990) place the magma cham-
ber between 7 km and 28 km depth in the eastern part of the caldera. In this model
the magma chamber is placed between 7 km and 12 km depth below surface
(shaded rectangle in Fig. 6.4.1). Hildreth (1989) estimates a temperature of about
800°C for the rhyolitic magma that gave rise to the Bishop Tuff. A constant tem-
perature of 800 DC is imposed on the magma chamber nodes and heat production
at each node within the magma chamber material group is set to zero. All other
material properties and the boundary conditions are the same as in the "no
magma"-mode l.
For the model of a recent intrusion the geometry is slightly modified. The intru-
sion is set in the upper 200 m of the magma chamber. The remaining magma
chamber nodes are assigned the properties of zone 2.
6.4.3 Steady-state Conductive Models
The purpose of the steady-state models is to establish a background temperature

field (in the absence of hot magma at depth) that incorporates information of the
geology and rock properties for the Long Valley area. Such a model is not only
useful for comparison with other models but represents also an end-member situa-
tion after all magmatic activity has ceased. A steady-state model of a long-lived
magma chamber provides the other end-member case of magma remaining molten
and maintaining its high temperature over hundreds of thousands of years.
Table 6.4.3 summarizes the numerical settings used in the steady-state simula-
tions.
Table 6.4.3. Numerical settings for steady-state models

Feature Setting
Simulation time Steady-state
Maximum grid resolution 200m
Heat transfer time weighting co= 1.0 (implicit)
Thermal conductivity A=f(T)
Relaxation factor 10000
Convergence limit 10-3 K
Conductive Background Temperature Field
This model assumes the absence of magma (lv_cond.ps 1). Fig. 6.4.2a shows
the conductive background temperature field obtained. As expected, the tempera-
ture gradients within the Sierra Nevada province are lower than in the Basin and
Range. At a depth of 4 km and 30 km for instance the temperature difference be-
tween both provinces is 65 °e and 500 °e, respectively.
These results can be compared with the I-D analytical models presented by La-
chenbruch and Sass (1978) in their Figures 9-5 for typical Sierra Nevada and Ba-
sin and Range crust. These curves are compared with temperatures sampled verti-
cally at the edges of the model. The 2-D model curves approach the I-D curves at
depths of less than 7 km fairly well but diverge increasingly with increasing depth.
Especially the curves for Basin and Range divert strongly. Overall the 2-D model
temperatures are higher than the ones predicted by the I-D models.
The principal reason for the difference between the I-D and 2-D models is the
variation in thermal conductivity. The I-D temperatures are based on a uniform
and constant thermal conductivity of2.5 W m- l K- l throughout the crustal section.
270 Suzanne Hurter
5
E 0
6
c -5
.2
1ii -10
>
Q)
W -15
-20
50 60 70 80 90 100 110 120 130 140 150
(a) t =a Distance (km)
5
E
6
c
0
~
>
Q)
0
-5
-10
-15
--
W
-20
50 60 70 80 90 100 110 120 130 140 150
(b) t = 20 yrs Distance (km)
5
E 0
6
~ -5
c: -10-L.---·-·
-----·- ~r=~~~~-=f= - - - - - --,
>
CD -15
50 60 70 80 90 100 110 120 130 140 150

(c) t = 10 000 yrs Distance (km)
50 60 70 80 90 100 110 120 130 140

(d) t =100 000 yrs Distance (km)
T: a 10 100 200 300 400 500 600 700 800 900 1000
Fig. 6.4.2. Temperature field roC] for the conductive background model (a) and snapshots
of the transient model results at 20 a (b), 10 ka, and (c) 100 ka after the intrusion at 800 °c
(white box). The thick vertical white line shows the LYEW borehole
E
~
c
o
~ .
iii
[ij -1
50 60 70 80 90 100 110 120 130 140 150

Distance (km)
qz: 0 40 50 60 70 80 90 100125150175200
Fig. 6.4.3. Vertical heat flow component qz [mW m- 2] for the steady-state background
model. The white box indicates the position of an (inactive) magma chamber, and the thick
vertical white line the LVEW borehole
Although the initial thermal conductivity was set also at the same value in our
models it decreases with depth because thermal conductivity is corrected as a
function of temperature in each iteration during the simulation. This is why the
model curves deviate increasingly with depth from the I-D model curves that as-
sume a uniform thermal conductivity.
The distribution of the vertical component of heat flow is shown in Fig. 6.4.3.
The chosen heat production distribution with depth and basal heat flow reproduce
well the observed surface heat flow in Sierra Nevada, i.e. 40-50 mW m- 2 (Saltus
and Lachenbruch 1991). The resulting surface heat flow in the Basin and Range is
lower (70-80 mW m- 2) than the measured mean for the Northern Basin and Range
of 92 mW m- 2 (Sass et a1. 1994) but still within the standard deviation of those
measurements. In the Long Valley caldera surface heat flow values vary from
65 mW m- 2 in the east to less than 45 m W m- 2 in the west.
Temperature Field Due to a Long-lived Magma Chamber
The existence of a long-lived magma chamber underneath the western half of

Long Valley caldera is investigated using the same model geometry material
properties and boundary conditions as in the previous background model except
for a fixed temperature condition (800 DC) at the grid points within the magma
chamber material group (shaded rectangle in Fig. 6.4.1).
The resulting temperature field is depicted in Fig. 6.4.4a. The 800 DC isoline
clearly delineates the magma chamber. Temperatures above 200 DC are expected
at depths of less than 2 km.
The distribution of the vertical heat flow component is shown in Fig. 6.4.5.
Heat flow at the surface of the Long Valley caldera is between 90-170 mW m- 2 •
Compared to the background model it is increased approximately by a factor of
two. Increased heat flow is also observed as far as 30 km from the caldera towards
the neighboring provinces (Fig. 6.4.5).
272 Suzanne Hurter
5
E
,:s
0
c: -5
0
~ -10
>
Ql
ill -15
-20
50 60 70 80 90 100 110 120 130 140 150
(a) t = 0 Distance (km)
c: -5
o
~ -10
~ -15jl!~~~~~~~~~~~~~t;~;;:;~~~;:2
ill ___ II"!"':~'i
-20
50 60 70 80 90 100 110 120 130 140 150
(b) t = 10000 yrs Distance (km)
5
E
,::.
0
c -5
0
~ -10
>
Ql
UJ -15
-20
50 60 70 80 90 100 110 120 130 140 150
(c) t = 500 000 yrs Distance (km)
50 60 70 80 90 100 110 120 130 140

(d) t = 1 000000 yrs Distance (km)
T: 0 10 100 200 300 400 500 600 700 800 900 1000
Fig. 6.4.4. (a) Temperature field [DC] due to a long-lived magma chamber; Figures (b), (c),
and (d) show the cooling history at 10 ka, 500 ka and 1000 ka, respectively, after the
magma chamber is allowed to cool. Black lines outline the caldera, the white box indicates
the magma chamber and the thick vertical white line the LYEW borehole
50
qz:
60
0
70
.. ...
80 90 100 110
Distance (km)
120
40 50 60 70 80 90 100125150175200
130
,'
140 150
Fig. 6.4.5. Vertical heat flow component qz [mW m- 2] with active magma chamber. Black
lines outline the caldera, the white box the magma chamber, and the vertical thick white
line the LVEW borehole
Neglecting hydrothermal circulation, this steady-state model can be applied to a

situation of a long-lived magma chamber. The roof thickness above the chamber is
about 7 km. A thermal signal from the magma chamber would need a diffusion
time of about 0.3-1.0 Ma (Lachenbruch et al. 1976) to travel to the surface. There-
fore this model describes the effects of a magma chamber that has maintained a
high temperature since the eruption of the Bishop Tuff implying that the chamber
is episodically replenished with hot magma. If this were the case, temperatures at
a depth of 3 km would exceed 250 DC. This is more than a factor of two larger
than the measured temperatures at these depths, i.e. 102 DC, in the L VEW bore-
hole.
6.4.4 Transient Models of Heating and Cooling
Now the models are discussed which simulate the transient cooling of a large
magma chamber situated in the western half of the Long Valley caldera and the
heating due to an intrusion 20 years ago, respectively. The model geometry is the
same as for the steady-state models presented above.
Heating Due to a Magmatic Intrusion
The Bishop Tuff event volcanism has continued to be active in the Long Valley
area and the recent recorded seismic activity is attributed to magma moving in the
subsurface. The model addresses the thermal effects of such a recent intrusion into
the model region occupied by the magma chamber discussed previously. How-
ever, now we assume that it is a much smaller intrusion forming a 200 m thick sill
or a layer of magma (this is our grid resolution) underneath the western half of
Long Valley. At these nodes the temperature is held at 800 DC at t = 0 after which
the model heats up. The initial temperature distribution is given by the conductive
background steady-state model (Fig. 6.4.2a). this implies that any thermal signal
274 Suzanne Hurter
of previous magmatic activity has completely decayed at the time of the new in-
trusion.
This model was run for a total time of 500000 a after the intrusion occurred us-
ing time steps of 100 a duration. A few snapshots of the evolving temperature
field are shown in Fig. 6.4.2b, Fig. 6.4.2c, and Fig. 6.4.2d for times of20 a, 10 ka,
and 100 ka, respectively. At 20 a the conductive background remains essentially
unchanged except in the immediate vicinity of the intrusion. Even after 10 ka the
100°C isotherm, for instance, remains unaffected by the intrusion. Finally at 100
ka the effects of the intrusion have diffused towards the magma chamber. Accord-
ing to this model, the thermal effects of such an intrusion could be observed in
boreholes only after 60 ka, provided heat is transferred exclusively by conduction.
Cooling of a Magma Chamber

In this transient model the initial temperature field is given by the steady-state
model of a long-lived magma chamber O. The steady-state fixed temperature of
800°C at the magma chamber nodes is released at t=O. Thus cooling occurs at all
times t > 0 until a new steady state is reached corresponding to the background
conductive thermal regime. This model simulates the effects of the Bishop Tuff
eruption in which a great amount of heat is suddenly lost by 'advection' i.e. by the
removal of hot magma from the subsurface. This is followed by a gradual cooling
of the subsurface from magmatic temperatures to background temperatures. Im-
plicit assumptions are that (1) the pre-eruption magma chamber was active suffi-
ciently long to reach a steady state with the surroundings, and (2) that after the
eruption no new magma was produced or supplied.
The numerical model was run for a total time of 1 Ma after the eruption oc-
curred using time steps of 100 a duration. Fig. 6.4.4 shows three examples of the
temperature field for times of 10 ka, 500 ka, and 1 Myrs.
Initially, temperatures on the order of 450°C may have prevailed in Long Val-
ley at a depth of 3 km. The conductive cooling of the magma chamber is a slow
process. It requires several tens of thousands of years for the cooling to be felt at a
depth of a few kilometers. The age of the caldera is 750 kyrs. After 1 Ma of cool-
ing (Fig. 6.4.4d), i.e. about 250 ka into the future, the temperature in the LVEW
borehole would still exceed 300°C. At present, however, it is only about 100°C.
Another heat loss mechanism (not considered here) has to be invoked: heat advec-
tion by groundwater flowing in faults and fractures may explain a faster cooling.
6.4.5 Discussion
Fig. 6.4.6 summarizes what can be learned from conductive models for the Long
Valley caldera. Here, model temperatures are contrasted with measurements taken
in the Long Valley Exploratory Well. Vertical temperature profiles are obtained
by sampling the models at the location of LVEW (Fig. 6.4.l).
2
- - - - t=O
t = 100 kyrs
t = 500 kyrs
- - - - t = 1 Myrs
0 t =20 yrs
LVEW
---E -1
-
~
c
0
-2
:;::;
ro
>
Q)
-3
W
-4
-5
-6
\
-7
0 100 200 300 400 500 600 700 800
Temperature CC)
Fig. 6.4.6. Model temperatures sampled vertically in Fig. 6.4.2 and Fig. 6.4.4 at the location
of the LVEW borehole. Temperature profiles are shown 20 a after the recent intrusion (pur-
pie) and at different times (100, 500, and 1000 kyrs) after the magma chamber is allowed to
cool. The black curve is a temperature log measured in the LVEW borehole
The models form lower and upper bounds for the measured temperatures. The
model of a long-lived magma chamber at depth suggests that temperatures greater
than 300 °C are reached at a depth of 3 km. The measured temperature profile is
closer to the conductive model without a magmatic component. The acceptable fit
in the shallow section of the profile is related to the chosen thermal conductivity
distribution.
The numerical model of a 200 km long profile across Long Valley quantifies
the thermal background regime at this abrupt transition between Sierra Nevada
and Basin and Range. The comparison with published analytical I-D solutions
showed how important it is to consider the temperature dependence of thermal
conductivity, in particular when modeling 2-D thermal regimes with appreciable
lateral heterogeneity.
If heat transfer is by conduction only, the thermal signal of recent intrusions is
only felt after several tens of thousands of years.
If the cooling following the formation of the caldera occurred predominantly by
conduction, the present-day temperature in the LVEW borehole should be much
higher than measured. Apparently, cooling occurred much faster than predicted by
276 Suzanne Hurter
conductive models. Water and steam flow in faults and fractures may have accel-
erated the cooling considerably. As two-phase problems are beyond the capabili-
ties of SHEMAT, these processes need to be studied further in the future.
6.5 Rhine Graben Cross Section 277
6.5 Rhine Graben Cross Section
Daniel Pribnow
• Application field: Flow, thermal, and transport in the upper Rhine Graben
• Problem class: coupled flow, heat, and salt transport; thermohaline convection
• Dimension and size: 2-D, 700 x 160 cells = 112000 nodes
• File name on CD-ROM: rg_ *.psl
6.5.1 Rhine Graben: Introduction and regional setting
The thermal anomaly in the upper Rhine Graben is investigated in this study us-
ing 2-D numerical simulations of thermohaline flow and heat transport. The Rhine
Graben belongs to a large rift system crossing the north-western European plate
(e.g., Villemin et al. 1986). Between 30 - 40 km wide, the graben runs from Basel,
Switzerland, to Frankfurt, Germany. It was formed in the Tertiary at about 45 - 60
Ma by up-doming of the crust-mantle boundary due to magmatic intrusions in
80 - 100 km depth. The induced thermo-mechanical stress resulted in extensional
tectonics with a maximum offset of 4.8 km. The tertiary Kaiserstuhl volcano in the
southern part was active until about 1.5 Ma. Heat flow in the graben ranges be-
tween 100 - 120 mW m- 2 compared to 80 mW m- 2 for the surrounding area.
r~ 800 8~ 900
49 15· . - - - - - --======?---k:"'m--"'I 49 15"
~
t
o 10 20
49' 00· 49 00·
48' 45· 48' 45·
Fig. 6.5.1. Position of the cross section (solid line) east and west of the Rhine in Germany
(Rhein) and France (Rhin), respectively. Locations of boreholes with temperature data are
labeled with diamonds, cities with large solid hexagons. Borehole data within a distance of
less than 20 km (dashed-line box) were projected into the plane below the profile.
278 Daniel Pribnow
Soultz-sous-Forets, France, is the center of the largest anomaly of surface heat

flow in central Europe, exceeding 140 mW m- 2 (Schellschmidt and Clauser 1996)
and is also the location of a European Hot Dry Rock (HDR) project HDR is a
concept for using Earth's heat as an energy source. An artificial underground heat
exchanger at a depth of 3.0 - 3.5 km was created in the granitic basement in
Soultz by hydraulically connecting two deep boreholes over a horizontal distance
of 500 m with the hydrofrac technique (Baumgartner et al. 1998). During a
4-month circulation test, over 240,000 m3 of water were injected and produced at
flow rates of 20 - 25 L S-1 and with outflow temperatures above 140°C. The net
output of thermal power exceeded 10 MW. Plans for the year 2005 comprise a
three-well system at 5 km depth and a power plant producing 5 MW of electricity.
In order to attract investors, 30-year performance predictions for the created
underground heat exchanger at Soultz are required for an economical operation. A
good understanding of the processes causing the thermal anomaly at Soultz is the
basis for such predictions. Therefore, coupled flow, heat salt transport are simu-
lated numerically on a 2-D vertical cross section of the upper Rhine Graben.
6.5.2 Temperature Data Across the Upper Rhine Graben
Fig. 6.5.1 shows the position of a cross section of the Rhine Graben including
the HDR site at Soultz (Fig. 6.5.2). Temperature data from boreholes were pro-
jected into the plane of the profile (Pribnow and Schellschmidt 2000). Fig. 6.5.3
shows the resulting temperature field superposed onto a simplified geological
cross section based on seismic profiles along this cross section. High temperatures
SOL/lIZ Rheill Badell -Badell

Vosges Schwarzwald E
W 0 10 20 30 40 50 60 70 80
1 1
0 0
~-I -I
E
~-2 -2
N -3 -3
-4 -4
-5 -5
0 10 20 30 40 50 60 70 80
X (km)
Fig. 6.5.2. Geological structures based on seismic profiles along the cross section shown in
Fig. 6.5.1 and temperature contours in °C from borehole measurements. Sub-vertical struc-
tures are fault zones. The projected temperature data positions are marked with dots (746
values from 174 boreholes). The 150°C contour is dashed because temperatures this high
have only been measured at Soultz (X=20 km)
and large temperature gradients characterize the area of Soultz, the HDR site
(X=20 km). This temperature field is used for calibrating the numerical models.
To fully consider possible regional flow systems, the model domain reaches
from the Vosges mountains in the west to the Black Forest (Schwarzwald) in the
east (Fig. 6.5.2). Vertically, the model extends from 1 km above SL to 15 km be-
low SL. Topography and geological structures are based on seismic profiles.
Faults are extended into the granitic basement despite lacking data from seismic
sections. The grid size is 100 x 100 m for all 112,000 cells of the model. Simula-
tions are steady state. Heat flow, fluid flow and transport of dissolved salt are fully
coupled. Thermal conductivity is a function of temperature and fluid density a
function of salt concentration (Table 6.5.1).
Feature Setting
Simulation type Steady-state
Maximum Grid Resolution 100m
Coupling of flow and heat: yes
- Thermal conductivity f(T)
Coupling of flow and transport: yes
- density f(c)
Flow - relaxation of solver 10000
- convergence limit 10-2 m
Heat - relaxation of solver 10000
- convergence limit 10-3 K
Transport - relaxation of solver 10000
- convergence limit 10-2 mmol L-1
Fig. 6.5.3. Model domain for the Rhine Graben cross section (to scale). Upper left elevation
is I km above sea level (SL), lower left is 15 km below SL; horizontal distance is 70 km.
Grid size is 100 x 100 m throughout; yellow: tertiary sediments; blue: Buntsandstein
(Bunter) aquifer; green: faults; red: granite with zones of different permeability and heat
production rate (separated by white lines). Fig. 6.5.2 is a detail of this cross section
280 Daniel Pribnow
The initial head is set to the elevation above SL of the grid points that represent
the topography, and to 15,000 m everywhere else to prevent numerical problems
in deep sections of the model, where temperatures are high enough for steam gen-
eration. In the RG.ps1 file provided on the CD, initial heads are already optimised
by a previous run. The initial temperature is set to 10°C everywhere. Both head
and temperature are kept constant at nodes that represent the topography.
Table 6.5.2. Initial and boundary conditions for flow, heat and salt transport
Component setting
Initial head elevation or 15000 m
Initial temperature 10 °C
Initial concentration 200 g L- 1
FLOW
topography -1 (constant head)
bottom 1 (no flow)
left 1 (no flow)
right I (no flow)
HEAT
topography -1 (constant temperature)
bottom 2 (q = 100 mW m- 2)
left I (no flow)
right 1 (no flow)
Transport
topography -1 (constant concentration)
bottom 1 (no flow)
left 1 (no flow)
right 1 (no flow)
Boundary conditions for flow and heat at both sides are set to no-flow. The bottom
is a no-flow boundary in respect to flow, and constant heat flow boundary in re-
spect to heat transport (Table 6.5.2).
Material groups are Tertiary sediments, Buntsandstein (Bunter), granitic base-
ment, and faults (Table 6.5.3). The granitic basement is subdivided into 5 sections:
the top 300 m represent the altered zone with increased porosity and permeability.
In the four deeper sections permeability and heat production rate decrease with
depth (Table 6.5.3). Granite has a relatively high heat production rate, and there is
evidence that it decreases exponentially with depth (Pribnow et al. 1999).
(a) Conductive Temperature Field. The purely conductive model (rg_cond.ps1) il-
lustrates the thermal regime which would result if heat was transferred in the
Rhine Graben by thermal conduction only. Temperatures depend mainly on the
basal heat flow, and the shape of the temperature field is dominated by the distri-
bution of thermal conductivity and heat production rate.
Table 6.5.3. Materials in the model and associated properties porosity ~, permeability k,
thermal conductivity A, and heat production rate H
C d # color in cp loglO k A H
description [Wm-1K1] [~W m-3 ]
o e Fig. 6.5.2-Fig. 6.5.3) [%] [ m2]
Air 1 white 0 0.0 0.0
Tertiary sediments 2 yellow 10 -18 2.8 1.20
Buntsandstein 3 blue 15 -14 3.5 0.80
Granite red
altered 5 3 -16 2.5 3.50
deep1 4 3 -17 2.5 3.50
deep2 6 3 -18 2.5 1.15
deep3 7 3 -19 2.5 0.45
deep4 8 3 -20 2.5 0.25
Faults in sediments green
west 9 30 -14 2.8 0.80
Soultz 10 30 -14 2.8 0.80
centre west II 30 -15 2.8 0.80
centre east 12 30 -15 2.8 0.80
east 13 30 -16 2.8 0 8. 0
Faults in basement green
west 14 30 -15 2.8 0.80
east 15 30 -1 7 2.8 0.80
1
10
,-.,
0 25
] -1 50
75
.-
'--'
100
~
0 -2 125
150
~ 175
:> -3 200
......
(1)
(1) -4
250
-5
10 15 20 25 30 35 40 45 50 55
distance (lan)
Fig. 6.5.4. Temperature distribution for a purely conductive regime in a sub-section of the
Rhine Graben profile shown in Fig. 6.5.2. Black lines with contour values in black boxes
are based on observations in boreholes; white lines with contour labels at the right side and
colour fill are from numerical modeling.
282 Daniel Pribnow
The results for the steady-state simulation (Fig. 6.5.4) show a trend of lower
temperature gradients for larger sediment thicknesses. This is related to the distri-
bution of heat production rate. Where sediments are thick, the high heat produc-
tion rate of the granitic basement is lacking and temperatures are lower. This het-
erogeneity' however, is not sufficient to create the observed temperature field.
eb) Conductive and Advective Temperature Field. This model (rg_conv.psI) is
used to assess if a match of the observed temperature field (Fig. 6.5.2) can be
brought about by advective heat flow. Fluid flow across the Rhine Graben is
driven by two forces: (1) The topography of the adjacent mountains, Black Forest
in the East and Vosges in the West, drives fluid flow through head differences
(forced convection); (2) Temperature related density differences cause warm flu-
ids to rise and colder fluids to sink (free convection).
The thermal boundary conditions are identical with the previous model. The re-
sults of the steady-state conductive solution (a) are used to define the initial tem-
peratures. To determine reasonable initial head values, the initial head is first set
equal to the elevation above SL of the grid points that represent the topography
plus 15,000 m, and to 15,000 m everywhere else. The hydraulic head is kept con-
stant at nodes that represent the topography. This model (rg_flow.psI) is run in the
flow mode only, and the resulting head values are used as initial heads for the
model rg_conv.psl. Boundary conditions for flow are set to no flow for the lateral
sides and the bottom.
Permeability in the model (Table 6.5.3) was varied in such a way, that the flow
field and the associated advective heat transport yield a temperature field similar
to the observed one (Fig. 6.5.5). In respect to the conductive regime, the match has
improved.
ec) Transport of Dissolved Salt. Aquilina et al. (2000) performed geochemical
pore water analyses from water samples from the Buntsandstein. This provides a
fluid salinity profile across the Rhine Graben (Table 6.5.4). On the one hand, dis-
solved salt alters the fluid density and therefore has an influence on the flow re-
gime. On the other hand, the measured salinity distribution across the Rhine Gra-
ben provides an independent constraint for the simulated flow patterns from the
previous section.
This model (rg_dens.psI) uses the thermal and hydraulic results from the pre-
vious model (rg_conv.psI) to define the initial conditions for temperature and
head. Boundary conditions are kept identical. The initial salinity distribution is
200 g L·] NaCI solution. The resulting flow field is calculated for the steady state.
The flow field merely redistributes the salt concentration, and dissolution or pre-
cipitation are disregarded. The results show reasonable agreement with the meas-
ured temperature and salinity distribution (Fig. 6.5.6).
I
10
,-.,
0 25
] -1
50
75
'-"
t: 100
0 -2 125
.~ 150
> -3 175
-(l)
(l) -4
200
250
-5
10 15 20 25 30 35 40 45 50 55
distance (Ian)
Fig. 6.5.5. Temperature distribution showing effects of heat advection in a subsection ofthe
Rhine Graben profile shown in Fig. 6.5.2. Black lines with contour values in black boxes
are based on observations in boreholes; white lines with contour labels at the right side and
colour fill are from numerical modeling
Table 6.5.4. Pore water analyses from samples across the Rhine Graben (Aquilina et al.
2000). TDS - total dissolved solids; mbwh - meters below well head; MK Muschelkalk;
BSst - Buntsandstein, Gr - granite
X position in sample depth pore water TDS

Well
the model [km) [mbwh) saml!le rock [gL- 1]
Niederbronn 12 250 MK 5
Morsbronn 14 600 BSst 6
Les Heloins 17 1100 BSst 21
Soultz 20 1400 BSst 103
Soultz 20 1815 Gr 99
Soultz 20 2200 Gr 101
Soultz 20 3500 Gr 101
Cronenbourg 27 2870 BSst 104
BUhl 45 2655 BSst 207
Bruchsal 51 1800 BSst 120
6.5.5 Discussion
A purely conductive thermal regime is incompatible with the observed lateral

variations of the temperature gradient across the Rhine Graben. Advective redis-
tribution of heat by fluid flow in the upper 4-5 Ian of the crust is the most likely
process to explain the observed temperature field. Previous numerical models of
coupled heat- and fluid-flow for the Rhine Graben suggested that deep circulation
of meteoric water through the Buntsandstein aquifer causes the thermal anomaly
284 Daniel Pribnow
at Soultz (Clauser and Villinger 1990; Person and Garven 1992). The circulation
is driven by flow from the topographically higher flanks, i.e. the Vosges in the
West and the Black Forest (Schwarzwald) in the East. Fluid flow, in particular
\ r------......,
10
~ 0 25
]
'-"'-\
50
75
c 100
o -2 125
150
> -3
Q) 175
"0 -4 200
-5 ~~~~~~~~~~~~~~~~ 250
10 15 20 25 30 35 40 45 50 55
distance (km)
sal giL
1 ~--------------------------------~ 200
~ 0 180
]
'-"' -\
160
140
c
0
•
120
o -2 100
.~
80
> -3
Q)
60
40
"0 -4 20
-5~~~~~~~~~~~~~~~~~~
o
10 15 20 25 30 35 40 45 50 55
distance (km)
Fig. 6.5.6. Temperature and salinity distribution in a sub-section of the Rhine Graben pro-
file shown in Figure Fig. 6.5.2. Top: temperature; black lines with contour values in black
boxes are based on borehole measurements; white lines with contour labels at the right side
and colour fill are from numerical modeling. Bottom: salinity; colour contours are model-
ing results and diamonds represent pore water analyses; the symbol size is scaled to salinity
according to the reference diamond in the legend for 100 g L· I
from the Black Forest, is forced to greater depth within the Buntsandstein aquifer
and thus carries heat to the horst at Soultz. These models are in qualitative agree-
ment with the thermal anomaly at Soultz. However, the regional temperature field
shown in Fig. 6.5.2, not available at that time, is not fully compatible with this
flow field. While the high temperatures at Soultz are reproduced, simulation re-
sults deviate from observations particularly at the graben flanks.
Recent pore water of indicate that fluids in the sandstone aquifer are not diluted
by meteoric waters flowing from East to West (Aquilina et al. 2000). These results
suggest that the aquifer fluids in the deeper part of the graben represent a primary
brine, i.e. old evaporated sea water. Salinity increases from the Vosges in the East
to the Soultz site. This agrees well with the concept of meteoric water circulating
at the western graben flanks. However, salinity increases abruptly from 20 g L- I to
100 g L- I at the Soultz site, and, from there towards the East, values increase by
more than 100 %. This contradicts previously preferred flow schemes with mete-
oric water flowing from the East to the West.
Thermohaline flow simulations which take into the variable fluid salinity are in
good agreement with the observed temperature profile and the measured salinity
distribution across the Rhine Graben. Some deviations are acceptable because the
location of possible NaCI sources which increase fluid salinity are not considered.
In these simulations, there is no continuous East-West flow through the Bunt-
sandstein aquifer (Fig. 6.5.7). In the deep part of the graben, strong circulation de-
velops in the Buntsandstein maintaining the initial salinity and preventing flow
from East to West. These deep convection cells transport heat towards the Soultz
horst. Circulation from the Vosges in the West to the Soultz horst conforms with
previous concepts, and the resulting low salinity agrees with observations. At
Soultz, a large convection cell in the granitic basement contributes additionally to
the local thermal anomaly.
I
,-..,
0
~
E V Darcy ( m/a)
'-' -I 0.04
0.02
~
0 -2 o
'.0 -0.02
ro -3 -0.04
;;>
Q)
Q) -4
-5
10 15 20 25 30 35 40 45 50 55
distance (krn)
Fig. 6.5.7. Flow field for thermohaline transport. Arrows, shown for every 4th horizontal
and every 2nd vertical grid block, indicate only the flow direction irrespective of velocity.
Color fills are scaled to the vertical component of the Darcy velocity, where red and blue
shades indicate up- and down-flow, respectively
The concept of rising water in the granitic basement at the HDR site also agrees
well with the temperatures measured in the Soultz boreholes (Pribnow et al 1999).
The temperature gradient of 100 K krn-I in the top sediments drops to 10 K krn-I in
the drilled granitic section (1.4 - 3.8 krn). The thermal anomaly detected at the
surface of the Soultz area is limited in depth to the thickness of the sediment cover
(1.4 krn). This large, near-surface gradient is the result of convective heat trans-
port partly in the Buntsandstein aquifer, where the gradient is decreased slightly,
but mainly from deep parts ofthe granitic basement, where the gradient is accord-
ingly low.
286 Daniel Pribnow
These results are consistent with those of simulations by Kohl et al. (2000)
which were obtained using an independent simulator: The local heat flow anomaly
at Soultz is limited in depth to the sediment cover and related to upward fluid flow
in the granitic basement between 1.5 - 4.0 Ian at Darcy velocities of 1 - 2 cm a-I.
Flow in fractures is dominating. The strike of these faults, however, is generally
N - S, i.e. perpendicular to our 2-D cross section. A full understanding of the flow
field in the Rhine Graben therefore requires 3-D simulations. Therefore, no further
refinement of this 2-D model is pursued for a better match with the observations.
6.6 Thermal Transect of Continental Lithosphere in Canada 287
6.6 Thermal Transect of Continental Lithosphere in

Canada
Li Zhen Cheng and Giorgio Ranalli
• Application field: Geodynamics

• Problem class: Conductive heat transfer
• Dimension and size: 2-D, vertical, 286 x 311 cells = 88946 nodes
• File names on CD-ROM (topic of sub-model in parentheses):
Can-InOm\west.psl (intermontane and Omineca belts); Can-F\foreland.psl
(Foreland belt); Can-WP\albert.psl (West platform); Can-THO\tho.psl
(Trans Hudson orogen); Can-SUP\sup.psl (Superior province);
Can-GR\gren.psl (Grenville province); Can-EC\east2.psl (East coast)
This section presents a 2-D conductive solution for temperature in the Canadian
lithosphere along a transect between 49 and 50 N, crossing most of the tectonic
provinces of mainland Canada (Fig. 6.6.1). We first review briefly the problems
associated with the determination of temperature distribution in the lithosphere,
and discuss the uncertainties of temperature estimates. We then describe the model
and discuss the results. Both gravity and heat flow data along the cross-section are
satisfactorily fit, and results are presented in terms of lithosphere isotherms, Moho
temperature, and mantle heat flow.
6'0'
270' 280'
Fig. 6.6.1. Location of the transect. WC: Western Canada; WP: Western Platform; THO:
Trans-Hudson Orogen; SUP: Superior Province; GR: Grenville Province; EC: Eastern
Canada
288 Li Zhen Cheng and Giorgio Ranalli
6.6.2 Temperature in the lithosphere: a matter of uncertainty
The steady-state conductive heat transfer equation can be solved analytically in

1-D for various cases, including both exponential and stepwise distribution of heat
generation with depth, and constant, stepwise constant, and temperature dependent
thermal conductivity (cf. Carslaw and Jaeger 1959; bzi~ik 1993; Rybach 2000).
However, in 2-D problems with complex model geometries, the use of numerical
methods becomes necessary. The steady-state assumption is considered approxi-
mately valid for regions of tectono-thermal age older than Cenozoic. While
undoubtedly fluid flow contributes greatly to heat transfer in the crust at the local
and regional levels (for instance in sedimentary basins; Clauser and Villinger
1990; T6th 1999), convection in the deeper crust seems unlikely (Clauser et al.
1997), and fluid flow effects on the large-scale distribution of temperature in the
lithosphere are probably of the second order (Kukkonen 1998). Therefore, we
solve the steady-state, conductive, 2-D heat transfer equation. This approach
generally yields results in good agreement with geological and geophysical
evidence.
The basic parameters required to solve the conductive heat transfer equation are
surface heat flow, heat production, and thermal conductivity. All three are subject
to varying degrees of uncertainty. A global heat flow database has been provided
by Pollack et al. (1993), and is maintained and updated by the International Heat
Flow Commission (http://www.ngdc.noaa.gov/segjglobsys/heatflow.shtml).In
continental areas, surface heat flow varies from about 40 mW m- 2 and less in
Precambrian shields to > 100 mW m- 2 in areas of recent tectonic activity, and it
shows a weak dependence on age (cf. e.g. Cermak 1982, 1993). The scatter of
regional surface heat flow values (expressed as twice the standard deviation) is
usually of the order of 10-20% of mean values. A change of this magnitude in
surface heat flow results in temperature uncertainties of the order of ± 100°C at
Moho depths (Fadaie and Ranalli 1990; Lamontagne and Ranalli 1996).
Heat production depends on lithology (cf. e.g. Clauser et al. 1997; Fernandez et
al. 1998; Mareschal et al. 1999). In large-scale studies, heat production in the crust
is usually approximated by average values, or an exponential dependence with
depth, or a step-wise distribution (constant for each broad lithological class; see
the review by Rybach 2000). Many extensive discussions of heat production
measurements are available (cf., among others, Joeleht and Kukkonen 1998;
Fernandez et al. 1998; Jaupart et al. 1998; Mareschal et al. 1999,2000; Artemieva
and Mooney 2001). Typical values for the crust as a whole, upper, and lower crust
are 0.8-1.2, 0.8-1.5, and 0.2-0.6 IlW m- 3, respectively; however, higher heat
productions (up to 3-4 IlW m- 3) can be associated with granitic intrusions. Values
for the lithospheric mantle are less than 0.02 IlW m- 3•
A large data base exists for thermal conductivity of rocks and its temperature
and pressure dependence (cf. e.g. Zoth and Haenel 1988; Clauser and Huenges
1995; Joeleht and Kukkonen 1998; Lehmann et al. 1998; Seipo1d 1998; Kukkonen
et al. 1999; Mareschal et al. 1999, 2000). Values for crustal igneous and
metamorphic rocks at room conditions cluster around 3-4 W mol K"l and are
slightly higher for mantle rocks. Most of the temperature dependence is
6.6 Thennal Transect of Continental Lithosphere in Canada 289
concentrated in the lower 200-300 DC (uppermost crust), and thermal conductivity

values become approximately constant (in the 2-3 W m- l KI range) at higher
temperatures. The pressure dependence is minor once the porosity has been
reduced to an asymptotic value. Considering the uncertainties involved, many
large-scale studies assume constant values for the thermal conductivity of the
various rock units.
Monte-Carlo simulations have shown that uncertainties in estimated
temperature arising from the pressure and temperature dependence of thermal
conductivity are minor compared with those resulting from the choice of average
conductivity and heat production (Kukkonen et al. 1999). Combined uncertainties
in conductivity and heat production result in estimated temperature uncertainties
of about 50-100 DC at a depth of 50 km in the Fennoscandian Shield, the lower
and upper values being associated with temperature and heat flow lower boundary
conditions, respectively (Jokinen and Kukkonen 1999a, b). For a fixed surface
heat flow, an increase by 20 % in average crustal heat production, or a 10 %
increase in average crustal conductivity, result in temperatures lower by 30-70 DC
at a depth of 50 km (Artemieva and Mooney 2001). Consideration of the
temperature dependence of conductivity increases the temperature in the lower
crust by < 50 DC (Correia and Safanda 2002). We have carried out sensitivity
analyses on a 10 km thick layer with constant heat production and temperature and
heat flow upper and lower boundary conditions, respectively. The constant
conductivity and temperature dependent conductivity cases differ by about 20 DC
at the base of the layer.
Since the early work by Pollack and Chapman (1977), many global and
regional studies have been carried out (e.g., among others, Chapman and Furlong
1992 on the continental lower crust; Pollack et al. 1993 on the global distribution
of surface heat flow; Cermak 1982, 1993 on the European lithosphere; Nyblade
and Pollack 1993, and Artemieva and Mooney 2001 on Precambrian regions
worldwide; Kukkonen 1998 and Moisio and Kaikkonen 2001 on the SVEKA
Transect, central Fennoscandian Shield; Correia and Ramalho 1999, Correia and
Safanda 2002, and Ellsworth and Ranalli 2002 on the southern Portuguese
Variscan massif). In the area of the present transect, one may mention the work by
Guillou-Frottier et al. (1995); Jaupart et al. (1998); and Mareschal et al. (1999,
2000) on the Canadian Precambrian Shield, and by Lowe and Ranalli (1993) and
Hyndman and Lewis (1999) on the Canadian Cordillera. The reader is referred to
these papers for original references.
A few general conclusions emerge from previous works that are relevant to the
present study. It is useful to regard surface heat flow as the sum of a crustal
contribution, generated by the heat production of the crust, and a mantle
contribution (plus a transient cooling contribution in the case of young tectono-
thermal events). Note that "Moho heat flow" (across the bottom of the crust) and
"mantle heat flow" (across the bottom of the lithosphere) differ only by less than
2-3 mW m-2 due to the low heat production of rocks in the lithospheric mantle; the
two terms are often used interchangeably.
• Surface heat flow is largely controlled by crustal heat production in
Precambrian (Kukkonen 1998; Guillou-Frottier et al. 1995; Marescha1 et al.
1999,2000) and Variscan (Correia and Safanda 2002; Ellsworth and Ranalli
2002) lithosphere. While there is a general trend of increasing heat flow with
decreasing tectono-thennal age, this trend is complicated by variations in
crustal heat production superimposed on variations of mantle heat flow.
• Moho heat flow is usually estimated to be in the range 10-16 mW mo2 under the
Fennoscandian and Canadian Precambrian shields (Kukkonen 1998; Jaupart
et al. 1998; Mareschal et al. 1999, 2000); about 25-30 mW mo2 under Variscan
massifs in Europe (Cennak 1982, 1993; Correia and Safanda 2002; Ellsworth
and Ranalli 2002); and higher (> 40 mW mo2 ) under Cenozoic mountain belts
and continental rifts.
• The thickness of the thennal lithosphere (defined as the depth to a critical
isothenn, usually T = 1200 ± 100°C) is about 170-200 km in the central
Fennoscandian Shield (Kukkonen 1998), and 150-250 km in the Canadian
Shield (Jaupart et al. 1998). Within the Precambrian, it decreases from more
than 200 km in Archaean lithosphere to 140 ± 50 km in late Proterozoic
lithosphere (Artemieva and Mooney 2001). It has typical values of 100 ± 20
km in Palaeozoic terranes (Fernandez et al. 1990, 1998), and can be of the
order of 50 km in areas of low tectono-thennal age (Lowe and Ranalli 1993).
6.6.3 Model description
The following section describes the conception and set-up of the model in PS for
the simulations with SHEMAT.
The selected profile crosses, from west to east (121° W to 50° W), the
following tectonic provinces: (1) Western Canada Cordilleran Orogen; (2)
Western Interior Platfonn; (3) Trans-Hudson Orogen; (4) Superior Province; (5)
Grenville Province; and (6) Eastern Canada Appalachian Orogen and passive
continental margin (Fig. 6.6.1). It therefore samples a section of continental crust
of tectono-thennal age varying from Archaean to Cenozoic.
The Cordilleran Orogen is the result of the accretion of allochthonous terranes
of Pacific origin to the North American craton, taking place from Jurassic to Early
Tertiary times (Monger et al. 1982 and references therein). Within the orogen, the
Omineca Crystalline Belt correspond to an area of very high heat flow and thin
lithosphere, probably caused by delamination of a lithospheric root (Lowe and
Ranalli 1993; Hyndman and Lewis 1999). Further to the east lie the Foreland
Thrust-and-Fold Belt, fonned as a consequence of the eastward transport of
allochthonous terranes, and the Western Interior Platfonn, where the Archean
craton is covered by flat-lying Paleozoic and Mesozoic sediments (Clowes et al.
1995 and references therein).
The Trans-Hudson Orogen outcrops north of the transect, where it can be seen
to consist mainly of volcanic arc rocks fonned in Paleoproterozoic times (1.9-1.8
Ga) during the convergence and collision of the Archean Hearne and Superior
cratons to the west and to the east, respectively (Mareschal et al. 1999 and
references therein).
The Late Archean Superior Province (tectono-thermal age ~ 2.5 Ga) and the
Mesoproterozoic Grenville Province (tectono-thermal age ~ 1.0 Ga) represent the
outcropping Precambrian terranes along the transect (for a broad overview of
North American Precambrian geology, see Hoffman, 1989). The Superior
Province consists of variously metamorphosed meta-sedimentary and igneous
rocks showing a predominantly EW structural trend (Calvert and Ludden 1999),
truncated to the east by the Grenville Province. The latter contains highly
metamorphosed rocks of various affinities, intrusives, and volcanic arc
assemblages. Several accretionary sutures within the Province can be interpreted
as the result of a complex 1.4-1.0 Ga history of convergence and collision
(Hanmer et al. 2000).
Further to the east, the transect crosses the St. Lawrence Platform, the
Appalachian Orogen, and the Atlantic passive margin. In the S1. Lawrence
Platform, Early and Middle Paleozoic rocks lie unconformably over the Shield.
The Appalachian Orogen is a fold belt of Ordovician to Devonian age related to
the closing of the Iapetus Ocean, overlain in places by Upper Paleozoic to Upper
Triassic deposits (cf. Rast 1989; Keppie 1993). The Atlantic continental shelf
consists of relatively undeformed Cretaceous and Tertiary strata overlying a
Paleozoic basement.
Model domain, boundary conditions, thermal rock properties, and

numerical settings
The steady-state, conductive heat transfer equation is solved using SHEMAT for
each of the six regions, imposing lateral continuity, with the following boundary
conditions: surface temperature Ts = 10 DC; no heat flow across the lateral
boundaries (HEA T= 1); and basal temperature Tb = 1200 DC at the lower boundary
of the thermal lithosphere. The Il'in scheme is adopted for discretization, with
variable mesh size (typically, rectangles of width x depth II x 2 km in the crust,
40 x 25 km in the mantle). Table 6.6.1 shows the numerical settings used in
solving the resulting system of equations.
Feature Setting
Heat - relaxation of solver
Heat - convergence limit
The thickness of the lithosphere in each region is constrained by seismic

evidence and previous heat flow analyses, and varies from about 50 km under the
Omineca Belt of the Canadian Cordillera to 200 km under the Archean Superior
Province. The thickness of the crust and its large-scale structure and composition
are seismically constrained where possible (cf. Green et al. 1985; Lucas et al.
1993; Clowes et al. 1992, 1995; Lemieux et al. 2000). On this basis, the crust is
subdivided into blocks (Fig. 6.6.2), with shape, composition, thermal parameters
and density constrained additionally by petrological data where available. The
lithospheric mantle is considered homogeneous except where clear evidence of

anomalous mantle is present, as under the Cordillera (Lowe and Ranalli 1993 and
references therein). Each block is assigned a range of thermal conductivity and
heat production values, obtained from direct measurements or from the inferred
composition (see Table 6.6.2). Blocks 1-23 represent the crust; block 24 is an
eclogite layer just below the Moho; and blocks 25, 26 are hot anomalous mantle
and lithospheric mantle, respectively. Thermal parameters and, within limits, the
shape of the blocks are allowed to change during the analysis. Values of thermal
parameters are taken as constant within each block.
Heat production H and thermal conductivity A are varied, within their assumed
ranges, until a satisfactory fit is obtained between observed and calculated surface
heat flow. In addition, the model is required to fit Bouguer gravity anomalies.
Surface heat flow was obtained from Pollack et al. (1993), supplemented by the
International Heat Flow Commission database and Canadian data (Hyndman and
Lewis 1999; Cheng 1999 and references therein). Bouguer anomalies, averaged
over a lOx 10 grid, were obtained from the U. S. National Geophysical Data
Center, supplemented by Canadian data, and were fitted by a 2Y2-D program
developed by the Ecole Poytechnique de Montreal.
Table 6.6.2. Model parameters: thermal conductivity A (W mol K-\ heat production rate H
(IlW m-\ density p (10 3 kg m- 3)
Block A, range best fit A. range H best fit H best fit e
1 2.5-3.0 2.6 0.1-0.8 0.6 2.8
2 3.0-3.5 3.2 1.5-4.0 3.6 2.7
3 2.5-3.0 2.7 0.5-1.5 0.9 2.8
4 2.0-2.7 2.7 0.2-1.0 0.7 2.8
5 2.5-3.0 2.7 0.2-1.2 0.7 2.8
6 2.5-3.0 2.5 0.1-0.8 0.6 2.8
7 2.0-3.0 2.7 0.1-1.5 0.5 2.8
8 2.0-3.2 3.0 0.1-1.5 1.5 2.8
9 2.0-2.5 2.5 0.5-1.5 1.0 2.8
10 2.0-3.2 2.7 0.1-1.5 0.8 2.8
11 2.5-3.0 2.7 0.5-1.2 0.5 2.7
12 2.5-3.0 2.7 0.1-2.0 0.2 2.8
13 2.0-3.2 3.0 0.1-1.5 1.1 2.8
14 3.0-3.5 3.5 1.0-4.0 2.5 2.7
15 2.0-3.0 2.7 0.1-1.5 0.5 2.8
16 2.0-2.5 2.5 0.1-1.0 0.4 2.9
17 2.0-3.2 2.5 0.1-1.5 0.2 2.8
18 2.5-3.0 2.5 0.1-0.2 0.2 2.8
19 2.5-3.0 2.7 1.0-2.5 1.2 2.7
20 2.5-3.0 3.0 0.2-1.2 OJ 2.8
21 2.0-3.0 2.7 0.5-2.0 0.7 2.8
22 2.5-3.0 3.0 1.0-2.5 1.5 2.8
23 2.0-2.5 2.5 0.1-1.0 0.4 3.0
24 2.5-3.0 2.5 0.1-0.2 0.2 3.4
25 2.5-3.0 3.0 0.01-0.02 0.02 3.1
26 2.5-3.5 3.0 0.01-0.02 0.02 3.3
6.6 Thennal Transect of Continental Lithosphere in Canada 293
Best-fitting values of heat production rate and thermal conductivity, together

with density values, are shown in Table 6.6.2. Values ofthermal conductivity for
crustal blocks are usually in the range 2.5-3.0 W m,l Kl. Slightly higher values
(3.0 W m,l KI) are appropriate for the lithospheric mantle. Heat production is
high (2.5-3.5 f.l W m,3) in blocks of "granitic" composition (e.g., blocks 2, 14). It
clusters in the range 0.2-1.2 f.l W m,3 for most crustal assemblages, the lower values
being associated with mafic rocks. Typical values for the lower crust (granulitic
facies; e.g., blocks 16,23) are about 0.4 f.lW m,3, as previously estimated in many
parts of the world. A lower heat generation (0.02 f.lW m,3) pertains to the
lithospheric mantle. The model values, therefore, are in broad agreement with all
available previous studies.
6.6.4 Results and discussion
The fit of the model (with parameters given in Table 6.6.2) to surface heat flow
and to Bouguer gravity anomalies is shown in Fig. 6.6.2. The temperature
distribution calculated with the best-fitting parameters is shown in Fig. 6.6.3. The
corresponding Moho temperature and mantle heat flow are shown in Fig. 6.6.4. As
with any forward geophysical problem, no claim of uniqueness can be made for
the model. It is nevertheless significant that a good fit to both surface heat flow
and gravity data can be achieved using a lithospheric structure and values for
thermal parameters and density consistent with observational constraints.
In the following discussion, it should be kept in mind that the thermal
lithosphere thickness (that is, the depth of the 1200 °C isotherm) is predetermined
in the model by the temperature lower boundary condition. Consequently, there is
not much point in comparing the lithosphere thickness with that obtained in other
models in which the thickness is a result of the calculations. However, the general
appearance of the isotherms (see Fig. 6.6.3) is similar to that obtained in other
studies (cf. in particular Artemieva and Mooney, 2001). There appears to be a
convergence of results in analyses of the large-scale thermal structure of the
lithosphere, only weakly dependent on the details of the adopted model. On the
one hand, this means that, if one makes allowances for a realistic uncertainty in
temperature (which we would place semi-quantitatively at ±100 °C at Moho
depths), the estimated temperature distribution is fairly robust, in the sense that it
is relatively model-independent if the model is within realistic limits. On the other
hand, however, this implies that different thermal models cannot be used to
discriminate among various possible distributions of thermal parameters.
The model predicts a large temperature difference (of the order of 500°C) in
the upper mantle in the depth range 50-150 km below the Cordillera-Shield
transition. This sharp eastward decrease in upper mantle temperature was
predicted by Lowe and Ranalli (1993) and Hyndman and Lewis (1999) using
different models, and is confirmed by seismic and electromagnetic studies (Zeit
and White 1995; Jones and Gough 1995) showing high temperature and partial
melting in the uppermost mantle under the Omineca Belt. As a consequence of

higher temperatures, total lithospheric strength is about one order of magnitude
~ ____ ~~ ____ ~ ____-L____ ~ ______ ~ ____ ~ ____ ~120
120
,.
100
,f ~ 100
80 -.,' ~ 80
I 60
• I
• .. .
I
• ... I
I
.I~
\
'\,
surface heat flow
60
0- ~,
40 40
20 20
0 o
80 •• 80
40 40
Bouguer anomaly
o o
~
t!l
S -40 -40
""
~
-80 -80
-120 • -120
r..-~ I
-160 . ... -160
o _I _ _--.J.-_
o
-50
26
-100
,,-------- -150
SUP G'
.J.,.--....L--.--....u.--...-..-...--...,I"'"-""""'--.I'r!-----""T'"-----r'- -200
EC
-90 -80 -70 -60 -50
latitude
Fig. 6.6.2. Lithosphere model (lower panel; dashed line is the lower boundary of the
lithosphere, dotted line is the Moho), and model fit to Bouguer gravity anomalies llg
(center panel) and to surface heat flow Q (upper panel)_ Full circles: observed values,
dashed lines: calculated values
O~----~--~----~----~---L----~ __ ~ o
-so
I -100 -100
oS1:1.
~ -ISO
-200 -200
WC SUP
-2S01..l.r-...1................L_+-__....-__.--...L--....L_-....._ _-+ -250
-120 -lID -100 -90 -80 -70 -60 -SO
latitude
Fig. 6.6.3. Temperature distribution along the transect (contours in degrees 0C); dotted line
is the Moho
less in the Cordillera than in the Shield (Ranalli 1991, 1995; Lowe and Ranalli
1993). The thermal structures of the Archaean Superior and Proterozoic Grenville
provinces show only minor differences. The Shield upper mantle is colder, by
100-200 DC, than the Palaeozoic upper mantle beneath Eastern Canada.
900" 70
800· ...
60
700
"-
. SO
.. .
600 \
--
U 500
.
Moho temperature
40 1
~
Ii! 400
........................... .. .. .. ...... ....... -
~
E-< \ 30 Ii!
\ 0'
300 \
- ~ mantle heat flow /
--- ....... 20
200
100
"-------,,
- I
-'
10
WC SUP GR EC
0 , 0
-120 -lID -100 ·90 -80 -70 -60 -SO
latitude
Fig. 6.6.4. Moho temperature Trn and mantle heat flow Qrn along the transect.
The Moho temperature (Fig. 6.6.4) is very high (~ 800°C) beneath the
Cordillera. It falls to values between 400 °C and 500°C beneath the Shield (but is
slightly higher beneath the Trans-Hudson Orogen), and it shows a tendency to
increase as the Atlantic passive margin is approached. These results are in
agreement with previous estimates in the region (cf. e.g. Lowe and Ranalli 1993;
Hyndman and Lewis 1999; Artemieva and Mooney 2001) and in other shields
(e.g. Kukkonen 1998).
The mantle heat flow (also shown in Fig. 6.6.4) is very high (> 40 mW m-2)
under the core zone of the Canadian Cordillera, and decreases to values in the lO-
15 mW m- 2 range under the Shield. The high value under the Cordillera has been
attributed to emplacement of asthenosphere material close to the Moho (cf.
Hyndman and Lewis 1999 and references therein). The low shield values are in
agreement with previous studies of the Canadian (Jaupart et al. 1998) and
Fennoscandian (Kukkonen 1998) shields. Beneath Eastern Canada, the model
predicts slightly higher mantle heat flow (~ 20 mW m- 2). These variations are in
agreement with the dependence on tectono-thermal age observed in other parts of
the world (c£ e.g. Cermak 1993; Jaupart et al. 1998; Kukkonen 1998). In general,
the mantle heat flow component represents about 25-50% of surface heat flow.
Acknowledgements
This work has been supported by an NSERC (Natural Sciences and
Engineering Research Council of Canada) research grant to G. Ranalli. We thank
Drs. D. White and 1. Percival (Geological Survey of Canada) for offering seismic
and geological information, and Dr. M. Chouteau of the Ecole Polytechnique de
Montreal for the gravity modeling program.
6.7 Waiwera Coastal Geothermal System 297
6.7 Waiwera Coastal Geothermal System
Heinke St6fen and Michael Kuhn
• Application field: geothermal energy use

• Problem class: coupled flow, heat transfer, solute transport, and reaction
• Dimension and size: 3-D, 96 x 71 x12 cells = 81,792 nodes
• File name on CD-ROM: waiwera_n.psl, waiwera_e.psl, waiwera_r.psl
Waiwera is a small east coastal township, north of Auckland, New Zealand. A low
temperature geothermal reservoir is located underneath the township of Waiwera.
The proximity to the sea is an important feature of the Waiwera geothermal aqui-
fer. Geothermal fluid of approximately 50 °C is feeding into the well fractured
Waiwera aquifer. Fig. 6.7.1 shows the surroundings ofWaiwera.
.
WHANGAPARAROA BAY
O<owo ""'"
Kilometers
g.8 1,8 2 .•
Fig. 6.7.1. The surroundings of the study area Waiwera

The main landscape features are: the Waiwera River, which extends 10 km
westward through rolling hills; the river estuary with tidal mud-flats; the flat area
on which Waiwera is situated at the mouth of the river; and the rolling hills be-
tween Waiwera and Hatfield's Beach, which rise to 171 mat Te Whau Hill 1 km
west of the township (ARWB 1999).
The Waiwera geothermal aquifer was first recognized from the presence of hot
springs emanating on the local beach front. European utilization of the thermal
water began in 1863. At that time, boreholes discharged naturally by artesian flow.
The last reported natural artesian flow from boreholes occurred in 1969 and the
hot springs on the beach apparently ceased to flow between 1975 and 1976
(ARWB 1980).
Presert or formerly hct water bore •
Cdd w<l:er bore 0
BCfe number
........................L..-_ _
MeIfl!S 100 'OO....._ - - - '
Fig. 6.7.2. The Waiwera Township with borehole locations
The area of interest covers the township of Waiwera and the estuary of the
Waiwera River (Fig. 6.7.2). The dominant rock type at Waiwera is the Waitemata
Group Sandstone of the Miocene Pakiri Formation, intercalated with siltstone. The
stratified rocks have been tilted, folded, faulted, and fractured by tectonic move-
ment, providing pathways for the groundwater. The fractured Waitemata rock
forms the aquifer from which the boreholes at Waiwera extract thermal water.
Borehole logs indicate that 400-425 m of Waitemata Group Sandstone is overly-
ing very compact, indurated greywacke of the Jurassic Waiheke Group. The flat
spit at the Waiwera river estuary mouth is composed of unconsolidated alluvial
and marine sands, silts, and clays of Holocene age up to 13 m thick. The clays and
silts, which overlie the Waitemata Group rock of Waiwera, together with the
weathered surface of the Waitemata Group rock, are considered to form a confin-
ing layer overlying the aquifer. Weathering between 3 and 20 m thickness is
common in this area (ARWB/ARC 1980, 1986, 1991, 1999).
The composition of the water and the associated gases preclude a volcanic ori-
gin. The chemistry of the thermal waters suggests that this water is most likely
meteoric. The temperature of the water, about 50°C at 150 m depth, is inconsis-
tent with the temperature gradient of approximately 30 K km- 1 observed in the re-
gion (ARWB 1980). If the unmixed thermal groundwater has been heated from
ambient 15°C by the natural geothermal gradient, a source depth of 1,200-
2,300 m can be inferred (ARWB 1986). Thus, water from deep down is finding its
way to the Waitemata strata via a leakage path such as a fault in the basement
greywacke rock (ARWB 1980).
Over 70 boreholes have been used to produce groundwater from the Waiwera
aquifer, of which approximately 40 were for geothermal water (Fig. 6.7.2). Most
boreholes are tapping the geothermal aquifer at 200-400 m depth and are cased for
10-40 m through alluvial sediments and weathered rock. Geothermal water in
Waiwera is used for recreational purposes, i.e. swimming pools, the main user be-
ing the Waiwera Thermal Pool complex (ARC 1999).
6.7.2 Observations
Geothermal water levels in the ARC monitoring borehole (no. 74, see Fig. 6.7.2)
have been automatically recorded without interruption since 1977 (Fig. 6.7.3). The
water levels from 1977 to 1999 show a decline from approximately sea level in
1977 to 1 m below sea level in 1980. A stabilized level was recorded from 1981 to
1984 and a general increase since 1984 to approximately 1 m above mean sea
level in 1990. There was a decline to sea level in 1993, followed by an increase to
0.5 m above mean sea level during 1996 and 1997, and to l.5 m above mean sea
level in 1999 (ARC 1999).
Production temperatures of deep groundwater boreholes at Waiwera range from
24°C to 53 °C. Boreholes in the center of the geothermal aquifer yield the highest,
those at the western edge of the aquifer the lowest production temperatures. Bore-
hole production temperatures have been measured since 1979. The maximum pro-
duction temperatures of boreholes at the edge of the geothermal aquifer have not
changed significantly from 1979 to 1997. The maximum temperatures of bore-
holes near the center of the geothermal aquifer have increased slightly (ARC
1999). In February 1980, downhole temperature profiles were measured on thir-
teen boreholes located within 250 m of the center of the geothermal aquifer. In
1986, a student from the Auckland University Geothermal Institute measured
twelve boreholes; five boreholes in the center of the aquifer, seven on the extrem-
ity or outside the geothermal aquifer. As until recently, most of the boreholes at
Waiwera were neither screened, nor cased to any great depth. It can be assumed
that temperatures measured in the boreholes are representative of the temperatures
of the aquifer (ARWB 1980).
Fig. 6.7.4, Fig. 6.7.5, Fig. 6.7.6, and Fig. 6.7.7 show four representative bore-
hole temperature profiles recorded in boreholes in the south, north (Fig. 6.7.1) and
two in the center of the study area (Fig. 6.7.2). Within 250 m of the geothermal
aquifer center, bores show a steady temperature gradient of approximately 0.2 K
m- I within the upper 60-120 m depth (Fig. 6.7.4 and Fig. 6.7.5,). This is in excess
of the natural geothermal gradient of the Auckland region.
2.---------------------------------------------~
"<t
"- 0
0
z
~ 0
0
..c
c: 0
Qi
>
~
Q;
co
S -1
78 80 82 84 86 88 90 92 94 96 98 00 02
Time
Fig. 6.7.3. Water levels in ARC monitoring bore no. 74

Temperature rG] Temperature rC]

20 30 40 50 60 10 20 30 40 50 60
-100
-~
a; I
> 0;
.!1
!i
''""" 100
'~"
100
.,'c" c
~
E 200 E 200
~
~
.
0
a; 0;
.c
.0
.c Gonzales (1986)
300 0
.,
~
0
"-
0
300
v
0
ARWB (1980)
University of Victoria (1980)
0 Gonzales (1986)
400 400
Fig. 6.7.4. Temperature profile at Hill- Fig. 6.7.6. Temperature profile at bore 2
crest
Temperature lOG] Temperature lOG]
10 20 30 40 50 60 10 20 30 40 50 60
-100 +--~-~~-~-------I -100 +--~-~~-~---1
I
I 0
I 0 v
o ~o~
a;
~..,.~
0;
> >
.!1 .!1
.,'"
"'"'"c
100 100
'"
.,'c"
"'E" 200 E 200
~ ~
0; a;
.0
.0 0 Gonzales (1986)
.c 300 -<:: 300
1i 1i
v ARWB down (1985)
0" 0
v
Gonzales down (1986)
Gonzales up (1986) 0
Ql 0 ARWB up (1985)
400 400
Fig. 6.7.5. Temperature profile at bore Fig. 6.7.7. Temperature profile at bore 74
V. Schiska
Below 100-140 m and down to the bottom hole, temperatures remain constant
within a range of 40-50 DC, indicating thermal convection (Fig. 6.7.5, Fig. 6.7.6,
and Fig. 6.7.7). Near-surface water temperatures are above 15°C ambient, which
indicates that some upward movement of hot geothermal water occurs. The Hill-
crest bore (Fig. 6.7.4) is not affected by the geothermal water from Waiwera.
Geothermal groundwater from Waiwera displays a considerable variation in
chemical composition, particularly in chloride concentrations, but can be classi-
fied into five types. These are fresh groundwater, seawater, unmixed geothermal
water, geothermal water mixed with seawater, and geothermal water mixed with
cold fresh groundwater. Table 6.7.1 lists mean values of the main water types of
fresh, geothermal, and seawater as they are analyzed and used in the simulations.
Table 6.7.1. Chemical composition of fresh, geothermal, and seawater at Waiwera
Species Freshwater Geothermal water Seawater

[mmol L'll [mmol L'll [mmolL,11
Na+ 8.40 28.30 435.00
K+ 0.l0 0.20 10.20
Ca2+ 0.30 1.20 9.30
Mg 2+ 0.50 0.00 51.0
cr 4.20 31.90 508.00
HC0 3' 5.50 0.30 1.10
pH 7.04 8.06 8.05
Temperature [0C] 18.50 46.00 10.00
Sat. Index Calcite 0.02 0.09 -0.03
All bores yielding unmixed geothermal water are located in the eastern part of
the geothermal aquifer, within 300 m of the center (100 m from the beach front).
All bores yielding geothermal water mixed with seawater are located within 200 m
of the beach. Bores yielding geothermal water mixed with groundwater are all 10-
cated on the western edge of the geothermal aquifer, farthest away from the geo-
thermal source. It has to be noted that the chloride concentrations in the Waiwera
aquifer are very low, considering the proximity to the sea and the thickness of the
aquifer. Historical data suggest that there has been little change in the deep geo-
thermal fluid over the past 60 - and even probably 110 - years. Chloride concen-
trations of bores near the beach front generally decreased from 1979 to 1999. No
consistent long-term change in chloride concentrations can be detected for bores at
the western edge of the geothermal aquifer (ARC 1999).
The following section describes the conceptual model and the model set-up in PS
for the simulations with SHEMAT.
Conceptual model
The source of the geothermal fluid at Waiwera is groundwater that percolates
down to depths in excess of 1200 m into the deep basement Waiheke Greywacke
rock. There it is heated and acquires its characteristic chemical composition. Via a
fault or fracture zone the hot water rises rapidly into the well fractured, 400 m
thick Waitemata Group Sandstone forming the geothermal aquifer. Weathered sur-
face rocks and alluvial deposits confine the aquifer. The center of the aquifer lies
near Waiwera Road, 100 m from the beach front. Temperature profiles suggest a
NNE-SSW elongated fracture zone in the Waitemata Sandstone. Fig. 6.7.8 shows
the resulting conceptual model in cross section with the assumed flow paths of the
different types of water entering the aquifer. At the western margin of the geo-
thermal aquifer the geothermal fluid is cooled by conductive heat loss and dilution
with cold, non-geothermal groundwater. At the eastern, seaward margin of the aq-
uifer there is a seawater-freshwater interface.
Distance
o 100 290 Metres
Springs
Alluvial Deposits on b each ----- - - East
Il
West
''\
"'+ W therE dWai er ~a a Gr up S ndstone
Cold
non-geoth ermal
....
groundw ater ....
Seawate
"'+
llijaiterr ata G Ol psa ~ to ~e ....
----------- ------------- '1'\-
Waiheke Group Greywacke ~, \ ---------------
Hot
, geothermal
fluid
Fig. 6.7.8. Conceptual model of the Waiwera geothermal aquifer
Geochemical simulations using SHEMAT's chemical module show that fresh

groundwater, geothermal water, and seawater at Waiwera (Table 6.7.1) are almost
in thermodynamic equilibrium with calcite as the mineral phase (saturation indices
between 0.09 and -0.03).
Due to mixing of different types of water and changes in temperature with time,
it has to be expected that calcite precipitates. Under the recent physical and
chemical conditions calcite is the only mineral phase with a potential for precipita-
tion and the Waitemata sandstone is actually found to be partly cemented by cal-
cite (ARWB 1980, ARC 1997). Such a precipitation may alter the reservoir prop-
erties porosity and permeability.
Model domain
An equivalent porous medium is assumed to represent the well fractured Waiwera

aquifer. The model is aligned along the expected main flow directions (NNE-
SSW) so that flow occurs mainly in the model's principal directions.
Since temperature profiles are the most reliable and complete data at Waiwera,
they are used to define the boundary conditions for the numerical model. The tem-
perature profile at Hillcrest (Fig. 6.7.4) shows no influence of the geothermal
source. Therefore, the location of the Hillcrest bore, 3.5 km away from the in-
ferred center of the aquifer defines the southern boundary of the model domain.
To the north, the Schiska 2 bore shows an only slightly increased geothermal gra-
dient, while the temperature profiles of the Wenderholm and V. Schiska boreholes
(Fig. 6.7.5) exhibit an isothermal zone. Therefore, the model boundary to the north
is put at the same distance from the center of the geothermal aquifer as the bound-
ary to the south. In the west, there are no known hydrogeological boundaries.
Therefore, an inflow rate is specified for a boundary 3 km west of the center of the
aquifer. The eastern boundary under the sea is set 2 km east of the center of the
aquifer so that a seawater-freshwater interface can build up without interference.
Fig. 6.7.9 shows the horizontal boundaries of the model domain.
Fig. 6.7.9. Plan view of the model domain for the Waiwera geothermal aquifer; the total
area of the model is 7 Ian x 5 km.
The greywacke forms an impermeable boundary at the bottom of the model.

Because the main area of interest is the Waiwera landspit the top boundary of the
model domain is set to 3 m above mean sea level.
Discretization and boundary conditions
The model domain is discretized in the horizontal into 96 rows and 71 columns, in
the vertical into 12 layers (Fig. 6.7.10). Small (25 m x 25 m) and larger (100 m x
100 m) horizontal cell sizes are used at the Waiwera Township and beyond, re-
spectively (Fig. 6.7.11). In the vertical, the geothermal reservoir is divided into
two zones. The reservoir itself, a highly permeable sandstone, and a confining
layer composed of weathered sandstone with a lower permeability. Overlying the
weathered sandstone at the landspit is a layer of alluvial deposits. The first layer
(alluvial deposits) is 13 m thick, followed by a 10m thick layer representing the
weathered sandstone. The remaining 390 m Waitemata sandstone is divided into

10 layers (Fig. 6.7.10).
~
OJ -20
- -60
m-90
CIl -130
c:: -170
co -210
OJ
E -250
-290
OJ -330
e;
.0
-370
co 410
E
- Sea
Alluvial deJX)sits infiONing geothermal
water
- Weathered sandstone
Waitemata sandstone
Fig. 6.7.10. Discretization, geological layers and geothermal water inflow zone in a repre-
sentative cross section at the model's center
Results of preliminary simulations suggest that the fault zone extends further
north and probably south of the Waiwera Township (StOfen 2000). This may ex-
plain the low chloride concentrations in the Waiwera aquifer in spite of its prox-
imity to the sea and thickness. The exact trace of the fault zone is not known.
Therefore a straight line is used, extending from the northern to the southern
boundary. Not much is known about the amount of inflowing geothermal ground-
water through the fault zone at the bottom of the aquifer. Values between 1000 -
2000 m3 per day seem reasonable; Alvarez (1986) comes up with an inflow rate of
1750 m3 per day. Hence, we assume a total inflow rate of 1750 m3 per day via the
main fault zone (42,500 m2) under the Waiwera Township. The associated specific
inflow rate is therefore 4.76xl0- 7 m S-I . For the rest of the fault zone an inflow rate
of 4.76xlO-8 m S-I is used to prevent the seawater from entering the aquifer. The
flux from the western boundary is assumed to be 5xlO-9 m S-I. Recharge across the
upper boundary is specified for the alluvial deposits; the recharge rate is approxi-
mated as 5.87xlO-9 m S-I (185 mm a-I). The rest ofthe upper boundary is treated as
a no-flow boundary. A constant head boundary to the east is used to represent the
sea. Fig. 6.7.11 shows the resulting discretization and the location of the fault zone
in the bottom layer, Fig. 6.7.12 illustrates the boundary conditions.
Fig. 6.7.11. Bottom layer of the Waiwera model, showing the grid and the location of the
fault zone; also shown are the boreholes outside of Waiwera township (Hi: Hillcrest;
V: V Schiska; Wen: Wenderholm; Schi: Schiska 2)
A constant concentration seawater is used for the eastern boundary and the area
covered by the sea. The remaining upper boundary and the western boundary are
set to freshwater concentration. The inflowing geothermal water has a chloride
concentration of32 mmol L"l.
A constant temperature is assumed for the upper layer with an ambient tem-
perature of 17°C with the exception of the center of the geothermal aquifer where
a constant temperature of 25 °C is prescribed to account for convective heat trans-
port. A constant temperature of 10°C is defined for the area covered by the sea.
At the western and eastern boundaries of the model constant temperatures are
specified which correspond to the undisturbed temperature gradient. The compari-
son of measured and simulated temperature profiles at Hillcrest yield a terrestrial

heat flow of 65 mW m- 2 that best fits measured temperatures and specified thermal
conductivities. The geothermal source is associated with a constant temperature of
50°C. Fig. 6.7.12 shows a representative cross section of the Waiwera aquifer
model with the chosen boundary conditions.
recharge 5.87E-9 mls

c: no flow freshwater equivalent hydraulic .head 0 m
o concentration seawater concentration
~ T = 17°C IllIO T = 10°C
o . "1::1::' ••.. 'r""~~~~~"':T""="':2~50~C~""""''''"'''''<!:!:!:!:!!:!<!'''''''''''''"'l
8·~
c:'O
'iii 8~~(/)
E seawater concentration
ro ~~E =
T geoth. gradient
E j!L6~0)
~~rew (10 - 21.5°C)
L: Ch 10 flux 1E-7 mls
~1I1'-~ T= 50°C
410 ~ ..... ~ geothermal water concentration
p = pf'g·(h·z)
no flow hO =z+ pfIPO·(h-z)
IIIIIIIIIIIIIIIIIII!IIIIII!IIIIIIIIIIIIIIIIIIIIIII.
heat flux 0.065 W/m>-
5000m
Fig. 6.7.12. Boundary conditions illustrated for a representative vertical cross section
through the center of the Waiwera geothermal aquifer
Thermodynamic equilibrium is assumed within the entire model domain for the
simulation of the water-rock interaction between the mineral phase calcite and the
reservoir water.
Initial conditions
Initial hydraulic head values are set equal to the mean sea level for the entire
model, except the area covered by the sea for which equivalent hydraulic head
values are used, calculated according to seawater density and the specified refer-
ence density.
There is no information with respect to naturally occurring initial chloride con-
centrations. Therefore, freshwater concentrations are used everywhere, except for
seawater concentrations in and beneath the sea, and the geothermal source with its
chloride concentration of 32 mmol L- 1• Table 6.7.1 lists the initial chemical com-
positions of the groundwater, the geothermal water, and the seawater used in the
coupled simulation of flow, heat transfer, species transport, and chemical reaction.
The natural chloride concentration is used for the initial distribution of the three
waters within the model area (cf. the PS feature Search and ModifY). Calcite is a
component of the aquifer's cement minerals, but no data are available for the min-
eral concentration of calcite. It is therefore set to a small value of 10 mol m- 3•
Temperatures in the first model layer and the natural, undisturbed temperature
gradient are used to determine the initial temperature distribution.
Aquifer parameters
Preliminary simulations show that a good fit can be accomplished for the meas-
ured temperature profiles in the hottest zone of the Waiwera aquifer, particularly
in the upper part (above 150 m below mean sea level), if the associated vertical
velocities are simulated correctly. But an infinite number of combinations of the
inflow rate at the bottom (geothermal source) and the vertical permeability of the
Waitemata sandstone yield the same vertical velocity. For instance, an inflow rate
of 4.76xlO·7 m S·I requires a permeability of 2.7xlO- 13 m2• The horizontal perme-
ability is adjusted to obtain a good fit to temperature profiles recorded at the west-
ern limit of the Waiwera aquifer. An anisotropy factor of two yields the best re-
sults. The permeability of the confining layers is not known but preliminary
simulations show that one order of magnitude difference between the Waitemata
Sandstone and the confining layers (alluvial deposits and weathered sandstone) is
a good choice. A pumping test conducted at Waiwera shows that a steady state is
reached rapidly, which indicates a low aquifer compressibility. The average poros-
ity of the Waitemata Sandstone is 12 %, and a porosity of30 % is assumed for the
alluvial deposits (Stofen 2000). Table 6.7.2 summarizes the values of the fluid
flow rock properties used in the simulations.
Table 6.7.2. Fluid flow rock properties

Property Unit Alluvial deposits Weathered sandstone Sandstone
Porosity [-] 0.30 0.l2 0.12
Permeability [m2] 2.7xlO- 14 2.7x I 0- 14 2.7xI0- 13
Anisotropy factor [-] 1.0 1.0 2.0
Compressibility [Pa- I ] 4.5xlO- IO 4.5xIO- IO 4.5xlO- 1O
Rock thermal conductivity, heat capacity, and density for the Waitemata Sand-
stone were measured on core samples by ARA Soils Laboratory (ARWB 1986).
Data from the literature were used for the thermal properties of the alluvial depos-
its (Hafner et al. 1992). Table 6.7.3 summarizes the values of the thermal rock
properties used in the simulations.
Table 6.7.3. Thermal rock properties

Property Unit Alluvial de- Weathered Sandstone
posits sandstone
Density [kgm- 3 ] 2100 2700 2700
Specific heat capacity [Jkg- I KI] 750 850 850
Thermal conductivity [Wm-1K- I] 2.5 2.0 2.0
The dispersivity is assumed to be 20 m. The reference density is set to 989.3 kg

m- 3 representing geothermal water at 50°C. With this reference density the simu-
lated equivalent hydraulic heads can be easily compared to measured hydraulic
heads in the center of the aquifer. The influence factor ~c of chloride concentration
on the density is calculated for the temperature range 10-50°C (Stofen 2000,
StOfen et al. 2000). Table 6.7.4 summarizes the values of the transport properties
used in the simulations.
Table 6.7.4. Transport properties
Property Unit Value

Dispersivity [m] 20
Molecular diffusion coefficient [10- 8 m2 S-I ] 0.5
Density influence factor ~c [mol kg-I] 0.04
Reference density [kg m- 3] 989.3
The rock properties relevant for the chemical reactions are listed in Table 6.7.5.
A saturation index of 0.0 for the dissolution and precipitation reactions of calcite
reflects thermodynamic equilibrium. Porosity changes resulting from calcite pre-
cipitation and dissolution are translated in corresponding permeability changes ac-
cording to the fractal relationship of Pape et al. (1999) in which permeability is
calculated from a three-term power law of porosity, with corresponding fractal ex-
ponents.
Property Unit Value

Fractal exponents 1, 2, and 3 [-] 1.0; 3.0; 10.0
Calcite saturation index [-] 0.0
Numerical settings
The Il'in scheme is used in solving the transport equations. The transient calcu-
lations are performed with implicit time steps for flow, solute and heat transport.
An approximate maximum groundwater velocity of 0.02 m d- 1 yields a maximum
time step length of 20 days. This time step length satisfies the Courant criterion
for heat transfer and solute transport. Table 6.7.6 and Table 6.7.7 summarize the
numerical settings used in the simulations and the values of the resulting charac-
teristic numbers.
Feature Setting
Maximum grid resolution I OOx I 00x40 m
Heat transport advection scheme Il'in
Solute transport advection scheme. Il'in
Flow time weighting (J)=1.0 (implicit)
Heat transport time weighting (J)=1.0 (implicit)
Solute transport time weighting (i)= 1.0 (implicit)
Time step size 20 d

Number Unit Value

Maximum P6clet number 5
Maximum Courant number 1
Maximum Darcy velocity 0.02
Time Periods
A first simulation is performed to define a natural state. From the chosen, some-
what arbitrary initial conditions it takes about 2400 years to achieve a steady state
in respect to heat transfer and solute transport.
This steady state is used as an initial condition to simulate the exploitation of
the Waiwera geothermal aquifer. Fig. 6.7.13 shows the approximate production
rates. In 1955, the estimated production of geothermal groundwater was
500 m3 d- I • The peak production from the aquifer took place between 1970 and
1980 (approximately 2000 m3 d- 1). Since 1991 the production rate is constant at
approximately 1000 m3 d- I • Therefore, this rate is used to predict the development
up to the year 2018. The Thermal Pool complex uses the main share of the pro-
duced water. Therefore, the boreholes no. 31 and 37 are used as pumping wells in
the simulation. After 1998 the newly constructed Thermal Pool complex borehole
no. 80 is used as the pumping well in the simulation. Boreholes no. 31 and 37 tap
the aquifer in the upper parts, borehole no. 80 in the lower part. The production
rates are distributed over the screening lengths of the wells. Fig. 6.7.13 shows
seven different simulation periods. Additionally, the last period from 1999 to 2018
is divided into two separate periods: one from 1999 to 2008, the other from 2008
to 2018. The resulting simulation periods, length of periods, time steps, and fre-
quency in which output is stored are shown in Table 6.7.8.
>:
CO 2500 ~-------------~--
~
.s 2000 Production from
bores no. 31 and 37 bore
2CO 1500 no. 80
....
c 1000
o
n:::J
500
e
"0
c.. 1860 1880 1900 1920 1940 1960 1980 2000 2020
Fig. 6.7.13. Approximate production rates for the Waiwera geothermal aquifer for the years
from 1863 to 2018
Table 6.7.8. Time stepping in simulation periods
Period Time step length (a] Number of time Steps Storage frequency
1 1200 21912 1000
2 2400 21912 1000
3 87 1588 10
4 19 347 10
5 II 201 10
6 6 110 10
7 4 73 10
8 8 146 10
9 10 183 10
10 10 183 10
Two reactive transport simulations for the investigation of mineral alteration

within the aquifer are performed which consider chemical reactions of calcite.
Both the natural state is calculated over a period of 2400 years (Table 6.7.8, Peri-
ods 1-2) and the exploitation case (Table 6.7.8, Periods 3-10).
Natural State
Results based on a total of 6000 simulation years show that the steady state is
reached within about 2400 years, starting from the specified initial conditions.
Fig. 6.7.14 shows the resulting temperature distribution in a cross section
through the center of the aquifer for the natural state. There is a strong up flow of
geothermal water underneath the Waiwera Township, where the 45 DC isotherm is
located 100 m below mean sea level. Underneath the sea it is located 50 m below
mean sea level.
Temperature [0C]
en 45
E
co
-100 40
35
E 30
::;-200 25
......
0. 20
~ -300 15
10
-400 ~:::i::!~t:::::i::::c:::::i:::::cJ~~~:::C::W:::::I::I:::::ci::i:~
o 1000 2000 3000 4000 5000
~ W-E distance [m]
5 m/a
Fig. 6.7.14. Temperature distribution in the natural state; W-E cross section through the
center of the aquifer; Arrows show the Darcy velocity
312 Heinke StOfen and Michael Kiihn
Fig. 6.7.15 shows the corresponding chloride concentrations which reflect the
mixing of fresh, geothermal, and seawater. A freshwater-geothermal water
boundary evolves to the east and a geothermal water-seawater boundary to the
west. The inflowing geothermal water prevents the seawater from entering further
into the aquifer.
Chloride [mmol/LJ
400
360
320
280
U5 240
E -100 200
ro 160
E 120
~-200 80
.s::
a. 40
35
~ -300 30
25
20
15
10
--l>- 5
5 m/a
Fig. 6.7.15. Chloride concentration in the natural state; W-E cross section through the cen-
ter ofthe aquifer; Arrows show the Darcy velocity
Temperature profiles are used to compare the modeling results with measured
values. Fig. 6.7.16 and Fig. 6.7.17 show measured and simulated temperature pro-
files at boreholes no. 2 and 74 for 1986. Both agree very well.
Temperature [0C] Temperature [0C]
10 20 30 40 50 60 10 20 30 40 50 60
-100 +-~-'--~-'--~L-~"------" -100
0 measured Gonzales (1986) o measured Gonzales (1986)
v simulated v simulated
I I
~
o~
Qj
>
..Q1 ~
'"
Q)
<Jl
100
'"
Q)
<Jl
100
C C
'"
E
Q)
200
'"
E
Q)
200
;;: v ;;:
0 0
Qj Qj
.c v .c
.r: 300 .!: 300
v C.
Ci.
Q)
Q)
v 0
0
400 400
Fig. 6.7.16. Measured and simulated Fig. 6.7.17. Measured and simulated
temperature profiles at borehole no. 2 temperature profiles at borehole no. 74
Exploitation
The temperature distribution in Fig. 6.7.18 shows a detail of the cross section in
Fig. 6.7.14 from 1800 m to 3600 m W-E extent and between the model top and a
depth of 100 m. Solid black, gray, and white lines represent the natural state, and
the exploitation in the years 1980 and 2018, respectively. Due to exploitation the
hottest region is shrinking. The two production wells operating in the upper part of
the reservoir during the 1980s, resulted in a rise of the 45 °C isotherm. With the
newly constructed production well operating in a lower part of the reservoir the
45 °C isotherm is again moving downward between 1998 and 2018.
t
\ \\1\1\\11 . . ..... .. t
f t
,
I
Fig. 6.7.18. Shrinking of the hottest zone during exploitation: 45 °C isotherms for the natu-
ral state (black line), the situation in 1980 (red line) and the situation predicted for 2018
(blue line)
Chloride concentration [mmoI/L] Chloride Concentration [mmoI/L]
0 20 40 60 0 20 40 60
·100 ·100
I 0 0
ro
00
o v
o v
I 0 0
<l!> 0
00
v
0 v
Qj Qj
> o v
> 00 0 v
.!!! 00 .!!!
'"
OJ
100 00 0 v
'"
OJ
100 00 0 v
"'c 0<0 v "'c 000 v
'E"
OJ
200
o <l!>v 'E"
OJ
200
o «Jv
~ 0D37 ~ 011>
0 0
Qj Qj 0 natural state
"""
.0
0 natural state .0 Olf>
..c: v 1980 ..c: 300 v 1980
300 cot>
15. <I)
0 1998 15. 0 1998
OJ OJ
0 0 0 2018 0 0 0 2018
0 400 0
400
Fig. 6.7.19. Simulated chloride concentra- Fig. 6.7.20. Simulated chloride concentra-
tion profiles for borehole no. 29: natural tion profiles for borehole no. 34: natural
state and during exploitation state and during exploitation
Chloride ImmoflL]
100
120
80
40
20
o
Fig. 6.7.21. Change with time of the chloride distributions at a depth of35 m resulting from
the intrusion of higher chloride concentration seawater into the southern part of the Wai-
wera geothermal aquifer due to exploitation. A partial retreat of this intrusion is predicted
until the year 2018.
Fig. 6.7.19 and Fig. 6.7.20 show the development of the chloride concentrations
at the two boreholes (no. 29 and 34) which are mostly influenced by the intrusion
of seawater. Obviously, seawater intrudes into the upper parts of the aquifer.
Fig. 6.7.21 shows the simulated distribution of the chloride concentrations at a
depth of 35 m below mean sea level in the center of the geothermal field. Gray
shading and black solid lines represent the natural state. Dashed and dotted lines
represent the concentrations during the exploitation phase in the years 1980 and
2018, respectively. The pumping regime present in the 1980s triggers intrusion of
seawater into the southern parts of the geothermal aquifer. In fact, elevated chlo-
ride concentrations have been observed in the production water from boreholes in
this area. After a reduction of the pumping rate, the simulated chloride distribution
6.7 Waiwera Coastal Geothennal System 315
Fig. 6.7.22. Calcite precipitation and dissolution at a depth of35 m below mean sea level in
the center of the Waiwera geothennal reservoir. Calcite dissolution (red) occurs around the
hot water up-flow with calcite precipitation (dark blue) and is limited to the west by an area
of calcite precipitation within the freshwater- geothennal water mixing zone.
in 2018 shows a retreat of the geothermal- seawater boundary, but the initial con-
ditions are still not reached again.
Alteration
Calcite precipitation and dissolution takes place in the natural state and during the
exploitation phase. Fig. 6.7.22 illustrates for the year 2018 during exploitation,
how precipitation occurs within the center of the reservoir in the hot up-flow re-
gion of the geothermal water and within the mixing zone of freshwater and geo-
thermal water. A zone of dissolution surrounds the central area of precipitation.
Neither precipitation nor dissolution alters significantly the reservoir porosity and
permeability, because the quantities of mineral which precipitate or dissolve are

too small (Kuhn et al. 2001). Further versions of the model will allow quanti tying
more accurately the mass of mineral precipitated and dissolved.
6.7.5 Conclusions
Simulating the Waiwera geothermal aquifer using SHEMAT leads to a better un-
derstanding of the observed processes. The simulated temperature profiles agree
well with data measured at Waiwera. A qualitative agreement between observed
and simulated data can be shown for the chloride concentrations.
The results show that the inflow of geothermal water at the bottom of the aqui-
fer prevents seawater from entering the Waiwera aquifer. If seawater intrusion
does occur, it is due to over-exploitation. While the aquifer is over-exploited, sea-
water intrudes into the upper parts of the geothermal aquifer (between 20 m and
200 m below mean sea level) in contrast to the situation at a seawater-freshwater
interface where seawater intrudes at the bottom of an aquifer.
Comparing the natural state with the predicted distributions of temperature and
chloride concentration, it appears that the former exploitation had not been sus-
tainable. However, after modifications of the production regime the geothermal
system is recovering again.
The study of the chemical regime in the reservoir shows that freshwater, geo-
thermal water, and seawater are in thermodynamic equilibrium with calcite. In
spite of mineral reactions involving some calcite, precipitation and dissolution of
calcite do not alter the hydraulic aquifer properties.
References 317
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Index
activity coefficienL. ................... 156 Gibbs energy ............................... 157

Archie's law ............................... 175 gridding method
cementation ................................ 184 Akima's bivariate interpolation
chemical reactions ............................................ 139
kinetics ..................................... 17 Kriging ................................... 139
minerals .................................... 17 Renka's triangulation .............. 139
Pitzer coefficients ..................... 16 Shepard's inverse distance ...... 138
temperature range for equilibria16 heat generation ............................. 10
code verification heat transport equation ................. 10
Elder's problem ........................ 68 input file ....................................... 33
Henry's problem ....................... 64 ion activity product... .................. 156
rotating cone test ...................... 60 ionic strength .............................. 156
Theis problem ........................... 56 Kozeny-Carman equation ........... 174
control file .................................... 32 molality ....................................... 157
convergence criterion ................... 55 monitoring files ............................ 50
Courant criterion ........................... 26 Neumann criterion ........................ 27
Darcy equation ............................... 8 node numbering convention ........... 6
Debye-Huckel equation .............. 156 Node numbering convention ........ 78
diagenetic processes ................... 184 nuelear magnetic resonance ........ 188
diffusion-dispersion tensor ........... 15 output file ..................................... 48
dispersion length ........................... 15 Peelet number criterion ................. 51
effective hydraulic pore radius ... 174 permeability estimation .............. 131
equilibrium constant ................... 156 pigeon hole model ...................... 177
finite difference method Pitzer equations .......................... 160
block centered FD scheme ........ 18 Pitzer interaction parameters ..... 160,
difference equation ................... 19 161,162,164
Il'in flux blending differencing plot files ........................................ 49
scheme .................................. 21 process coupling ........................... 28
Smolarkiewicz differencing flow and heat transport ............. 29
scheme .................................. 24 flow and salt transport .............. 29
staggered grid approach ............ 18 porosity and permeability ......... 30
time weighting .......................... 25 reference potential .......................... 8
upwind differencing scheme ..... 21 relative density ............................... 8
flow equation .................................. 9 relaxation factor ............................ 56
fluid properties rock properties
compressibility ......................... 13 permeability .............................. 12
density ...................................... 13 porosity ..................................... 12
specific heat capacity ................ 13 specific heat capacity ................ 15
thermal conductivity ................. 13 thermal conductivity ................. 14
viscosity .................................... 13 run-time information .................... 51
formation factor .......................... l 74 saturation index .......................... 156
fractal dimension ........................ 178 solubility ..................................... 165
species transport equation ............ 11 time step control.. ......................... 26
specific source strength .................. 8 variogram ................................... 140
stochastic modeling .................... 142 virial equation ............................. 157
strongly implicit procedure (SIP) .26

BOOK - Numerical Simulation of Reactive Flow in Hot Aquifers

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BOOK - Numerical Simulation of Reactive Flow in Hot Aquifers

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C. Clauser (Ed.

rn::n!l1 , 202 Figures, 139 in Colour, and 83 Tables

Additional material to this book can be downloaded from http://extras.springer.com.

ISBN 978-3-642-62866-5 ISBN 978-3-642-55684-5 (eBook)

Library of Congress Cataloging-in-Publication Data Applied For

Bibliographische Information der Deutschen Bibliothek

© Springer-Verlag Berlin Heidelberg 2003

Cover Design: design & production, Heidelberg

SPIN: 10863264 32/3140 - 5 43 2 1 o - Printed on acid free paper

Contributing Authors ......................................................................................... IX

2 Numerical Simulation of Reactive Flow using SHE MAT ............................... 5

2.6.1 Theis Problem ................................................................................ 56

3 Pre- and Post-Processing with "Processing SHEMAT" ................................ 75

4 Advanced Features ......................................................................................... 153

5 Tutorial for "Processing SHEMAT" ............................................................ 189

6 Applications .................................................................................................... 229

6.3.4 Conclusion ................................................................................... 262

References .......................................................................................................... 317

Index ................................................................................................................... 331

Li Zhen Cheng§ and Giorgio Ranalli

Christoph Clauser and Hansgeorg Pape

Michael Kuhn, Wilfried Schneider, and Heinke Stofen

* presiously at Aachen University (RTWH)

Christoph Clauser and Jom Bartels

Online help and

Data sets for

2 Windows is a registered trademark of Microsoft Inc.

Chapter 4 is devoted to SHEMAT's advanced features: (1) The chemical equi-

3Introductory artwork by courtesy of Juliane Herrmann, Hannover

16m Bartels, Michael Kuhn, and Christoph Clauser

SHEMAT handles the following classes of problems:

• a pure upwind scheme;

2.2 Governing Equations

(1, JO, 1)~-----_+-___7

Table 2.1. Notation

2.2.1 Ground Water Flow

Combining Eqs. 2.1 and 2.2 yields, after some manipulation,

Pf(a+~~)ap =V[Pf~( VP +PfgVz)]+ WsP*'

The hydraulic constant density reference potential (head) ho is given by

ho = z + p/(Po g). (2.6)

Thus, for VP one obtains:

2.2.2 Heat Transport

Convection and Conduction

faQ dV = f~(p c T)dV = f(~ V T - Pf cf Tv) n dF + f H dV .

Applying Gauss' theorem to Eq. 2.12 yields:

f(~VT-Pf cf T v)ndF= fV(~ VT-Pf cf T v)dV, (2.13)

Weighting rock and fluid contribution to volumetric thermal capacity linearly

In cylindrical coordinates (r, z) the equation implemented in SHEMAT reads:

• Constant basal heat flow (at lower boundary only)

2.2.3 Species Transport

The equivalent of Eq. 2.22 in cylindrical (r,z)-coordinates follows in the same

2.2.4 Physical Properties

The following hydraulic, thermal and transport properties are required by

adopted by the American Society of Mechanical Engineers (ASME). The thermal

Clay 10-6 - 10-8 Jointed rock 10-8 - 10-10

Rock Thermal Conductivity(T)

rock type mean ± sd number of samples

o 200 400 600 800 1000 1200 1400 1600

Fluid Specific Heat Capacity(T, P)

Rock Specific Heat Capacity

DXX DXY DXZ]

2.2.5 Chemical Reactions

ters is provided for the system Na-K-Ca-Mg-Sr-Ba-Si-H-CI-S04-0H-(HCO r