United States
Environmental Protection
Agency
National Risk Management
Research Laboratory
Ada, OK 74820
Research and Development
EPA/600/SR-96/009
March 1996
4>EPA Project Summary
Compilation of Saturated
and Unsaturated Zone
Modeling Software
(Update of EPA/600/R-93/118 and EPA/600/R-94/028)
Paul K.M. van der Heijde
The full report contains the results of
the evaluation of the capabilities of a
large number of ground-water software
packages designed for simulating flow,
and transport and fate processes in the
saturated and unsaturated zone, and for
analyzing related ground-water
management problems. Specifically, the
evaluation and description of the
software are presented in terms useful
to determine applicability to ground-
water protection and remediation
problems. The results of this work are
intended to serve as a first-level
screening tool when selecting software
for a particular application.
The study reflects the ongoing ground-
water modeling information collection
and processing activities at the
International Ground Water Modeling
Center (IGWMC). Thefull report provides
an update to Compilation of Ground-
Water Models by P.K.M. van der Heijde
and O.A. Elnawawy (EPA/600/R-93/118,
May 1993). The previous report presented
a methodology used by the International
Ground-Water Modeling Center (IGWMC)
to classify, evaluate and manage
descriptive information regarding
ground-water modeling codes for the
purpose of model selection. This
methodology is implemented in the
MARS (Model Annotation and Retrieval
System) database. The current report
presents an updated retrieval of
information, and provides a more
inclusive and current description of both
saturated and unsaturated zone models
included in the MARS database.
Unsaturated zone model descriptions
have been updated from Identification
and Compilation of Unsatu rated A/adose
Zone Models (EPA/600/R-94/028, March
1994).
The full report briefly discusses the
information acquisition and processing
procedures, the MARS information
database, and the preparation of
information tables. But the major
significance of the report is an update of
the appendices of the aforementioned
reports. Appendix A provides cross-
references between theunique database
record identification number (i.e., IGWMC
Key), the name, title, or acronym of the
software, and the authors. Appendix A
also refers to the detailed description of
each program as provided in Appendix
C. Appendix B provides an overview of
the software, organized by software
category or type. The information in this
appendix is cross-referenced with other
appendices through the program name
and IGWMC Key. Appendix C includes
detailed information on each program's
author and institution of development,
the code custodian, level of docu-
mentation, verification and peer review,
and if it is proprietary or in the public
domain. Furthermore, each description
includes a summary of the purpose of
the program, the processes it may
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simulate, the general mathematical
method employed (boundary conditions
and solution methods), output options,
and user interface information. Finally,
Appendix D contains pertinent references
sorted by IGWMC Key, while Appendix E
is a cross-referenced table for the
software distributors.
This Project Summary was developed
by EPA's Subsurface Protection and
Remediation Division, National Risk
Management Research Laboratory, Ada,
OK, to announce key findings of the
research projectthatis fully documented
in a separate report of the same title (see
Project Report ordering information at
the back).
Introduction
The full report contains the results of the
evaluation of the capabilities of a large
number of ground-water software designed
for simulating flow, transport and fate
processes in the saturated and unsaturated
zone, and for analyzing related ground-
water management problems. It consists of
a brief discussion of research approaches,
and tables containing detailed information
regarding more than 500 ground-water
modeling programs. This report provides
an update of information contained in the
appendices of the reports, "Compilation of
Ground-Water Models" (van der Heijde and
Elnawawy, 1993) and "Identification and
Compilation of Unsaturated/Vadose Zone
Models" (van der Heijde, 1994(a)).
Ground-water modeling is a computer-
based methodology forquantitative analysis
of the mechanisms and controls of ground-
water systems, and for the evaluation of
policies, actions, and designsthat may affect
such systems. Ground-water models range
from complex, resource-intensive, predictive
or recursive research tools to practical,
problem-solving tools. Most models are
based on mathematical descriptions of
physical, chemical, and biological processes
active in a ground-water system, and on the
causal relationships among selected
components of that ground-water system.
Many of these models focus on single-phase
fluid flow in the saturated and/or unsaturated
zone and the migration of dissolved
constituents. Other models provide for
analysis of multi-phase fluid flow and the
complex chemical processes and phase
transfers that might take place in such
systems.
In recent years, sophisticated general-
use software, and powerful desktop
computers and workstations have come
within reach of many ground-water
professionals, facilitating extensive data
management, complexsimulations, in-depth
pre- and post-simulation analysis, and
enhanced graphic display. These
technological innovations have a significant
impact on the analysis of ground-water
problems and the preparation of ground-
water -management decisions. Moreover,
in recent years the ground-water profession
has seen a rapid increase in scientific
research regarding the physical, chemical
and biological processes active in the
subsurface, the mathematical theories to
describe these processes, and techniques
and methodologies to characterize field
systems and the uncertainty in such
characterizations. As a result, computer-
based decision-support in ground-water
management has taken the form of
integrated software solutions for particular
types of management problems, where
various data management, analysis and
display tools are interwoven and embedded
in a generic or problem-type, dedicated,
user-friendly computer interface.
To manage the information on such a
wide variety of software, the International
Ground Water Modeling Center (IGWMC)
developed a new version of its ground-
water modeling software information
database MARS (Model Annotation and
Retrieval System; van der Heijde, 1994b).
This database is designed to accommodate
information regarding software for ground-
water simulation, geostatistical analysis,
model input preparation, postprocessing of
simulation results, and various types of
advisory systems. As of September 1994,
this database contains, more than 800
software descriptions.
Information Acquisition and
Processing Procedures
The initial information on ground-water
modeling software comes from the review
of open literature, from presentations and
discussions at conferences, workshops, and
other meetings, and directly from
researchers and software developers. Once
a software item of interest has been located,
additional information is collected from the
team that developed the software, and from
pertinent literature. The collected
information is used to update the MARS
referral database. In selecting a software
item for inclusion in this database, special
attention is given to the importance of the
software for practical applications, and to its
development status (e.g., research tool or
deliverable versus generally applicable,
well-tested and documented routine tool).
Other considerations for inclusion in the
database are prominence of the software
name or acronym, importance of software
for research, and reputation of software
development team. Descriptions of the
software's concepts and mathematical
framework are found in peer-reviewed
literature and in the software documentation.
Operational characteristics, computer
requirements, and information on the level
of testing to which the software has been
subjected, are taken from the user's manual,
if available.
The MARS database was initiated in 1991.
The result of the first phase of the project
was a database of about 500 records, which
served asthe basisforthe currentversion of
MARS. The second phase of information
processing focused on updating the MARS
descriptive system (van der Heijde, 1994b).
To incorporate new ground-water research
developments and advances in software
environments and to make the database
more useful, the existing descriptive system
was revised and expanded. The new
descriptive system was implemented in
version 4.1 of MARS. A summary of the
descriptive terms used in MARS version 4.1
is given in Table 1. In converting the contents
of the earlier version of the database to this
new version, many of the existing records
were edited, corrected, and expanded. In
the third and final phase of data collection
and evaluation, more than 300 new
descriptions were added to the database,
resulting in a total of 823 records at the end
of September 1994.
Major Software Categories in
MARS
There are thirty-seven (37) majorsoftware
categories classified in MARS version 4.1
(van der Heijde, 1994b). These categories
range from flow and transport (e.g., saturated
flow, unsaturated flow, solute transport, heat
transport, virus transport), to test analysis
(e.g., aquifer test analysis, tracer test
analysis), to parameter identification (e.g.,
inverse model, dual porosity medium), and
finally to lumped parameter approaches
(e.g., water budget, heat budget, chemical
mass balance). The entire list of categories
is given in Table 2 with the name of the
category and a brief description of the type
of software stored under that name.
Preparation of Information
Tables
The tables presented in Appendices A-E
in the full report were prepared using
specially designed database reports in the
MARS application using R:Base Version
4.5 Plus ™ for MS-DOS. The specific search
and sort criteria used in the preparation of
the appendices is detailed in the full report.
The tables which occur in the various
appendices of the full report are listed below:
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Table 1. Summary of descriptive terms used in MARS version 4.1.
General Information
IGWMC software identification
number ( IGWMC Key)
Software name, current version and
release date
Software authors
Model category/type
Development objective
Abstract (short description of major
software characteristics)
Computer hardware / software
requirements
IGWMC evaluation of documentation
and code testing
• Code input processing capabilities
• Code output processing capabilities
• Terms of code availability
• Availability of model support
• Name and address of code distributor
1 Name and address of code custodian
organization
• Name and address of code
development organization
Details
Problem dimensionality capabilities
Hydrogeologic and/or soil layering
structure
Flow, solute transport, heat transport
and matrix deformation processes
addressed
Flow system characteristics
Soil/rock material type
Hydrogeochemical processes included
Boundary conditions supported
Numerical grid characteristics
Mathematical solution techniques
(formulation, solvers, inverse
approaches, optimization)
Input requirements
Output capabilities
Pertinent literature references
Table A-1. A cross-reference table for
ground-water modeling software
alphabetized by program name, giving
model name, authors, IGWMC key, and
the Appendix C page number of the
detailed software descriptions (531
records).
Table A-2. The same as Table A-1, except
the ordering is by IGWMC key, ratherthan
by model name.
Table B-1.1. Single-phase flow in the sat-
urated zone—analytical models (43
records).
Table B-1.2. Single-phase flow in the
saturated zone—numerical models (194
records).
Table B-2. Single-phase flow in the unsat-
urated zone—(109 records).
TableB-3. Pathlineandcapturezoneanalysis
(44 records).
Table B-4.1. Solute transport in thesaturated
zone—analytical models (47 records).
Table 6-4.2. Solute transport in thesaturated
zone—numerical models (93 records).
Table B-5. Solute transport in the unsatur-
ated zone (59 records).
Table 6-6. Heat transport (50 records).
Table 6-7. Saltwater intrusion (20 records).
Table 6-8. Multiphase flow and transport
(14 records).
Table 6-9. Vapor transport (21 records).
Table B-10. Virus transport (2 records).
TableB-11. Fluid flowand rock deformation
(21 records).
Table B-12.1. Parameter estimation—
aquifer/slug test analysis (33 records).
Table 6-12.2. Parameter estimation—
numerical saturated zone flow (7 records).
Table 6-72.3. Parameter estimation
unsaturated zone flow (6 records).
Table B-12.4. Parameter estimation—
transport and tracertest analysis (5 records).
Table B-13. Geochemical models (31
records).
Table B-14. Optimization/management
models (9 records).
TableB-15. Simulation modelsforfractured
rock (33 records).
Table 6-76. Geostatistical analysis and
stochastic simulation (22 records).
Table 6-77. Ground-water related expo-
sure/risk assessment (7 records).
Table C. Detailed software descriptions
sorted by IGWMC key (531 records).
Table D. Software references sorted by
IGWMC key—proceedings of conferences,
peer-reviewed references, government
reports, user's manuals, etc. (1145
records).
Table E-1. Cross-reference table for
software distributors (organization/name,
address, telephone and fax numbers)—
sorted by IGWMC key (37 records).
Table E-2. Same as Table E-1 sorted by
distributor identification number.
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Table 2. Major software categories as classified in MARS version 4.1
Category Term Description
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
saturated flow
unsaturated flow
vapor flow/transport
solute transport
heat transport
matrix deformation
geochemical
optimization
(optimization)
ground-water/surface
water hydraulics
parameter ID
unsaturated flow
inverse model
aquifer test analysis
tracer test analysis
water/steam flow
fresh/salt water flow
multiphase flow
watershed runoff
surface water runoff
sediment transport
virus transport
biochemical
transformation
pre-/postprocessing
stochastic simulation
geostatistics
multimedia
exposure/risk analysis
expert system
database
ranking/screening
fracture network
porous medium
dual porosity medium
porous medium, fractures
karst
water budget
heat budget
chemical mass balance
water level conversion
ground-water flow in the saturated zone; including pathline, streamline, and capture zone models based
on flow equations
flow of water in the unsaturated zone; single phase or in conjunction with air flow
movement of vapor in soils and chemical interaction between vapor phase and liquid and/or solid phase
movement and (bio-)chemical transformation of water dissolved chemicals and their chemical interaction
with the soil or rock matrix
transport of heat in (partially) saturated rock or soil
deformation of soil or aquifer rock due to removal or injection of water or changes in overburden
chemical reactions in the fluid phase and between the fluid phase and the solid phase
flow or transport models which includes mathematical optimization to develop a 'best'
management strategy
interaction between ground water and surface water described in terms of fluid mass
exchanges; hydraulics of both ground water and surface water are described
calculation of the parameters of the soil hydraulic functions from laboratory measurements
numerical models for distributed flow and/or transport parameter identification in the saturated zone
analytical or numerical models for evaluation of aquifer flow parameters from pumping tests
analytical or numerical models for evaluation of aquifer transport parameters from tracer tests
heat transport models in which both the liquid and steam phases are described and phase changes
supported
sharp interface approach with either fresh water flow only, or flow in both the fresh- and salt-water zone
flow of water, NAPL and/or air/vapor
watershed surface-, stream-, and ground-water runoff
stream runoff routing
surface sediment transport
transport of viruses
hydrochemical or solute transport models which include specific biochemical reactions
and population growth/die-off equations
model input preparation and output reformatting or display
including Monte Carlo analysis
kriging
exposure assessment/risk analysis models for ground-water, surface water and
atmospheric pathways
ground-water oriented advisory system
ground-water application-oriented database
classification; no simulation
no primary porosity, connected fractures only; discrete network of fractures connected at network nodes
default medium type; primary porosity only
fractured porous medium with porous blocks intersected by connected or non-connected fractures; mass
exchange between fractures and porous blocks
porous medium with individual fractures
models specifically designed for karst systems (pipe flow, non-Darcian flow, etc.)
lumped parameter approach for ground-water flow
lumped parameter approach for heat flow
lumped parameter approach for solute transport
converting water level observations to velocities using Darcy's law
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Conclusions
The full report provides a catalogue of
over 500 computer programs for analyzing
ground-water problems. Many of the
programs include simulation capabilities
allowing the user to perform quantitative
analyses of fluid flow, vapor transport and
contaminant migration problems in the
saturated and/or unsaturated zone. The
simulation models considered range from
simple mass balance calculations to
sophisticated, multi-dimensional numerical
simulators. Many of the more recent
computer programs include sophisticated
user-interfaces and graphic output
capabilities. Increasingly, ground-water
modeling software includes peripheral
programs for geostatistical analysis and data
management, or separate programs are
being developed forthis purpose. Linkages
with general purpose commercial software
(e.g., spreadsheet, CAD, CIS, contouring,
and line graphing software) are becoming
common. Sometimes, ground-water
simulation software is embedded in a risk
assessment framework or an expert system
shell.
The full report does not pretend to be a
complete listing of ground-water modeling
related software. Almost every week, the
International Ground Water Modeling Center
is informed of new computer codes
addressing some aspect of fluid flow and
contaminant behavior in the subsurface, as
well as approaches to mitigation and
prevention of pollution problems. Moreover,
many codes have been developed primarily
for research purposes and are not readily
accessible. Also, there are many simple
models based on mass balance evaluation
or analytical solution of highly simplified
systems not presented in this catalogue. An
effort has been made to select those simple
models which are either known for their use
in a regulatory or enforcement mode, or
which are considered representative for a
certain type of models.
In compiling the information for the
catalogue, some relevant issues have
arisen. In many cases, ground-water
modeling documentation is insufficient to
determine the actual implementation of
boundary conditions in the code, or the
required detail in discretization in the spatial
and temporal domains. Running a model
code, using test problems different than the
example problems provided in the
documentation, might reveal specific model
characteristics concerning accuracy,
stability, data preparation, or execution
problems. This exercise will also provide
insights to tricks to handle these types of
problems. It should be noted that most
ground-water modeling software address
only a limited number of conditions
encountered in the field.
The full report provides readers an
overview of available ground-water modeling
programs and related software. It serves as
a first screening tool for selection of software
for a particular application. Initially, when
used for software selection, a few programs
should be identified for further evaluation.
Such evaluation should be based on analysis
of software documentation, and in some
cases, test execution of the demonstration
versions or fully executable versions of the
modeling programs. To provide guidance
to this process, pertinent documentation
references for the software are listed in
Appendix D of the report.
References
van derHeijde, P.K.M., and O.A. Elnawawy.
1993. Compilation of Ground-Water
Models. EPA/600/R-93/118, U.S. EPA,
Robert S. Kerr Environmental Research
Laboratory, Ada, Oklahoma.
van der Heijde, P.K.M. 1994(a).
Identification and Compilation of
Unsaturated/VadoseZone Models, EPA/
600/R-94/028, U.S. EPA, Robert S. Kerr
Environmental Research Laboratory, Ada,
Oklahoma.
van der Heijde, P.K.M. 1994(b). Design and
Operation of a Ground-Water Software
Information Data Base: Model Annotation
and Retrieval System 'MARS'; version
4.1. GWMI 94-06, IGWMC, Colorado
School of Mines, Golden, Colorado.
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Paul K.M. van der Heijde is with the International Ground Water Modeling Center,
Institute for Ground-Water Research and Education, Colorado School of Mines,
Golden, CO 80401-1887.
Joseph R. Williams is the EPA Project Officer (see below).
The complete report, entitled "Compiliation of Saturated and Unsaturated Zone
Modeling Software, Update of EPA/600/R-93/118 and EPA/600/R-94/028," (Order
No. PB96-167606) Cost: $85.00, subject to change) will be available only from
National Technical Information Service
5285 Port Royal Road
Springfield, VA 22161
Telephone: 703-487-4650
The EPA Project Officer can be contacted at:
Subsurface Protection and Remediation Division
National Risk Management Research Laboratory
U.S. Environmental Protection Agency
Ada, OK 74820
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