ESTS0219: TOUGH2, Unsaturated Ground Water and Heat Transfer T2VOC, H2O, Air, VOC Flow Simulation in Porous Multidimensional Media iTOUGH2, Inverse Modeling for TOUGH2 Multiphase Flow Simulators TOUGHREACT, Chemically reactive non-isothermal flows of multiphase fluids in porous and fractured media TMVOCV1.0, Multicomponent, multiphase, nonisothermal flows of water, soil gas, volatile organic chemicals (VOCs) ECO2N, a TOUGH2 fluid property module for mixtures of water-NaCl-CO2

Machines used: Package-ID Orig.Computer Test Computer ESTS0219/05 Many Computers ESTS0219/06 Many Computers PC Pentium II 450,IBM RISC6000 WS,SUN W.S.,DEC ALPHA W.S. ESTS0219/07 Linux-based PC,PC Windows ESTS0219/08 Many Computers ESTS0219/09 IBM PC,UNIX gen. W.S.

3. DESCRIPTION OF PROGRAM OR FUNCTION -
TOUGH2V2.0 is a new and improved version of TOUGH2 for simulating fluid flow and heat transfer in porous media. It is upwardly compatible with and includes all of the capabilities of the earlier version, including the flexibility to handle different fluid mixtures (water, water with tracer; water, CO2; water, air; water, air, with vapor pressure lowering; and water, hydrogen), facilities for processing of geometric data (computational grids), and an internal version control system to ensure referenceability of code applications. Improvements in TOUGH2V2.0 include (1) several new EOS modules for different fluid mixtures, including brines and water-soluble and volatile tracers, (2) enhanced capabilities for previously released fluid property modules, (3) description of diffusion and dispersion in multiphase systems, (4) strongly coupled flow and transport processes, (5) coupling between flow in geothermal reservoirs and wellbores in two-phase conditions, (6) tracer transport with sorption and radioactive decay, (7) flow in media with strong heterogeneity, and (8) a new package of preconditioned conjugate gradient routines for more robust solution of numerically difficult problems. In addition, numerous enhancements were made to facilitate applications to more diverse and demanding flow problems. The TZVOC code for three phase flow of water, air, and a non-aqueous phase liquid (NAPL) has been fully integrated into and is now part of the TOUGH2V2.0 program package. TOUGH2V2.0 comes with a new self-contained users guide that includes technical
specifications, a complete reference of input data formats and a collection of sample problems.
TOUGH2V2.0 is a multi-dimensional numerical model for simulating the coupled transport of water, vapor, air, and other fluids, and heat in porous and fractured media. The program provides options for specifying injection or withdrawal of heat and fluids. (more in OTHER PROG/OPER SYS INFO).

iTOUGH2 (inverse TOUGH2) is a computer program that provides inverse modeling capabilities for the TOUGH2 code, a simulator for multiphase, multicomponent, non-isothermal flows in fractured-porous media.

TOUGHREACT is a numerical simulation program for chemically reactive non-isothermal flows of multiphase fluids in porous and fractured media. The program is written in Fortran 77 and was developed by introducing reactive chemistry into the multiphase flow code TOUGH2. Interactions between mineral assemblages and fluids can occur under local equilibrium or kinetic rates. The gas phase can be chemically active. Precipitation and dissolution reactions can change formation porosity and permeability. The code is distributed with a comprehensive user's guide that includes worked sample problems addressing geothermal reservoirs and hydrothermal systems, nuclear waste isolation, groundwater quality, sequestration of carbon dioxide in saline acquifers, and supergene copper enrichment.

TMVOC is a simulator for multicomponent, multiphase, nonisothermal flows of water, soil gas, and several volatile organic chemicals (VOCs). It is based on the M2NOTS-code developed by Adeyinka Adenekan. TMVOC operates within the freamework of TOUGH2, Version 2.0 (T2V2). The code consists of two modules (groups of routines) named *t2fm.f* and *emvoc.f* that must be linked to several standard T2V2 modules.
TMVOC is designed for applications to contamination problems that involve hydrocarbon fuel or organic solvent spills in saturated and unsaturated zones. It can model contaminant behavior under "natural" environmental conditions, as well as for engineered systems, such as siol vapor extraction, groundwater pumping or stem-assisted source remediation.

ECO2N is a fluid property module for the TOUGH2 simulator (Version 2.0) that was designed for applications to geologic sequestration of CO2 in saline aquifers. It includes a comprehensive description of the thermodynamics and thermophysical properties of H2O - NaCl ¿ CO2 mixtures, that reproduces fluid properties largely within experimental error for the temperature, pressure and salinity conditions of interest (10 deg.C <= T <= 110 deg.C; P <= 600 bar; salinity up to full halite saturation). Flow processes can be modeled isothermally or non-isothermally, and phase conditions represented may include a single (aqueous or CO2-rich) phase, as well as two-phase mixtures. Fluid phases may appear or disappear in the course of a simulation, and solid salt may precipitate or dissolve.

4. METHOD OF SOLUTION -
TOUGH2V2.0 performs a fully-coupled, simultaneous solution of mass and energy balance for multi-component, multi-phase fluids in permeable media coupled with a multiphase extension of Darcy's Law, and Fickian diffusion and dispersion. The governing equations are discretized using integral finite difference for space and fully-implicit first-order finite differences in time. The resulting non-linear algebraic equations are solved by Newton-Raphson iteration. Iteration is continued until all residuals are reduced below user-specified convergence tolerances. The linear equations arising at each iteration step can be solved with a variety of techniques, including direct matrix methods, and iterative approaches using preconditioned conjugate gradients.

iTOUGH2 solves the inverse problem by automatically calibrating a TOUGH2 model against observed data. Any TOUGH2 input parameter can be estimated based on any observation for which a corresponding TOUGH2 output can be calculated. An objective function measures the difference between the model calculation and the observed data, and a minimization algorithm proposes new parameter sets that iteratively improve the match. Once the best estimate parameter set is identified, iTOUGH2 performs an extensive error analysis which provides statistical information about residuals, estimation uncertainties, and the ability to discriminate among model alternatives. Furthermore, an uncertainty propagation analysis allows one to quantify prediction errors.
iTOUGH2 runs in three application modes:
- Sensitivity Analysis
- Parameter Estimation
- Uncertainty Propagation Analysis

TMVOC input files are very similar to T2VOC input files. Slight revisions in T2VOC input files are required in data blocks CHEMP for VOC parameters. User options selectable by means of the parameter NKIN are available to initialize a TMVOC run from T2VOC-stuly initial conditions, with automatic internal conversion input data prior to execution.

ECO2N: The partitioning of H2O and CO2 between liquid and gas phases is modeled as a function of temperature, pressure, and salinity, using the recently developed correlations of Spycher and Pruess (2005). Dissolution and precipitation of salt is treated by means of local equilibrium solubility. Associated changes in fluid porosity and permeability may also be modeled. All phases - gas, liquid, solid - may appear or disappear in any grid block during the course of a simulation. Thermodynamic conditions covered include a temperature range from ambient to 100 deg.C (approximately), pressures up to 600 bar, and salinity from zero to fully saturated. These parameter ranges should be adequate for most conditions encountered during disposal of CO2 into deep saline aquifers.

5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM - Storage requirements increase with number of grid blocks (mesh size). Maximum problem dimensions can be specified through PARAMETER statements in the main program, or through an INCLUDE file.

6. TYPICAL RUNNING TIME - Highly variable depending on problem size and simulation time. Many simple flow problems with a few hundred grid blocks can be run in a matter of minutes on workstations. Large, complex 3-D problems with 50,000 - 100,000 grid blocks in heterogeneous media may run for days.

7. UNUSUAL FEATURES OF THE PROGRAM - TOUGH2V2.0 has a flexible modular structure that allows modeling of different fluid mixtures. The integral finite difference method used is equivalent to conventional finite differences for regular grid systems, but offers additional flexibility by allowing irregular grids to represent geologic or geometric features. One, two, and three-dimensional systems and single or multiple continuum media are all treated on the same footing. There is an extensive record of code verifications and worked problems.

9. STATUS
ESTS0219/01: 18-JUN-1996 Obsolete
ESTS0219/02: 03-NOV-2000 Obsolete
ESTS0219/03: 03-NOV-2000 Obsolete
ESTS0219/04: 25-MAY-2000 Obsolete
ESTS0219/05: 04-JAN-2002 Masterfiled Arrived
ESTS0219/06: 20-JUN-2000 Tested at NEADB
ESTS0219/07: 09-DEC-2005 Masterfiled Arrived
ESTS0219/08: 09-DEC-2005 Masterfiled Arrived
ESTS0219/09: 12-APR-2006 Masterfiled Arrived

10. REFERENCES -
Background references for TMVOCV1.0
- K. Pruess, C. Oldenburg and G. Moridis:
TOUGH2 User's guide, Version 2.0, Lawrence Berkeley National Laboratory Report LBNL-43134, Nov 1999.
- Adenekan, A.E.:
Numerical Modeling of Multiphase Transport of Multicomponent Organic Contaminants and Heat in the Subsurface, PhD thesis, University of California at Berkeley, Berkeley, CA 94720, 1992.
- Adenekan, A.E., T.W. Patzek and K. Pruess:
Modeling of Multiphase Transport of Multicomponent Organic Contaminants and Heat in the Subsurface: Numerical Model Formulation, Water Resour. Res., Vol. 29, No. 11, pp. 3727-3740, 1993.
ESTS0219/05:
- K. Pruess, C. Oldenburg and G. Moridis:
TOUGH2 User's Guide Version 2.0
LBNL-43134 November 1999
ESTS0219/06:
- Stefan Finsterle:
iTOUGH2 User's Guide
LBNL-40040 Rev.1 (March 1999)
- Stefan Finsterle:
iTOUGH2 Command Reference Version 4.0
LBNL-40041 Rev.1 (March 1999)
- Stefan Finsterle:
iTOUGH2 Sample Problems
LBNL-40042 Rev.1 (March 1999)
ESTS0219/07:
- Tianfu Xu, Eric Sonnenthal, Nicolas Spycher, and Karsten Pruess:
TOUGHREACT User's Guide: A Simulation Program for Non-isothermal Multiphase
Reactive Geochemical Transport in Variably Saturated Geologic Media
LBNL-55460, September 2004
ESTS0219/08:
- K. Pruess and A. Battistelli:
TMVOC, A Numerical Simulator for Three-Phase Non-isothermal Flows of
Multicomponent Hudrocarbon Mixtures in Saturated-Unsaturated Heterogeneous
Media (Report LBNL-49375, April 2002)
ESTS0219/09:
- Karsten Pruess:
ECO2N: A TOUGH2 Fluid Property Module for Mixtures of Water, NaCl, and CO2
LBNL-57952 (August 2005)

11. MACHINE REQUIREMENTS - A flow problem with up to 800 grid blocks, 2400 connections (interfaces) between them, and 3 equations per grid block requires approximately 4 Megabytes of RAM. More detailed information is available in the user's guide.

12. PROGRAMMING LANGUAGE(S) USED -
ESTS0219/05: FORTRAN-77
ESTS0219/06: FORTRAN-77
ESTS0219/07: FORTRAN-77
ESTS0219/08: FORTRAN-77
ESTS0219/09: FORTRAN-77

13. OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED - Operating System-Independent (Requires 64-bit compiler to provide double precision arithmetic).

ESTS0219/09:

ECO2N is 'plug-compatible' with TOUGH2, Version 2.0. The code is intrinsically single-precision, but requires 64-bit arithmetic, which on 32-bit processors (PCs and workstations) may be realized by using compiler options for generating 64-bit arithmetic.
ECO2N may be linked with standard TOUGH2 modules like any of the fluid property modules included in the TOUGH2 V 2.0 package.

14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS - Although primarily designed for geothermal reservoir studies, and isolation of high level nuclear waste in partially saturated geological media, TOUGH2V2.0 should also be useful for a wider range of problems in heat and moisture transfer, and in the drying of porous materials. The simulator was primarily developed for problems involving strongly heat driven flow. To describe these phenomena a multiphase approach to fluid and heat flow is used, which fully accounts for the movement of gaseous and liquid phases, their transport of latent and sensible heat, and phase transitions between liquid and vapor. TOUGH2V2.0 takes account of fluid flow in both liquid and gaseous phases occurring under pressure, viscous, gravity forces according to Darcy's Law. Interference between the phases is represented by means of relative permeability functions. The code handles multiphase diffusion effects coupled with phase partitioning, and represents capillary and phase adsorption effects for the liquid phase. Heat transport occurs by convection and diffusion, accounting for sensible and latent heat, and by conduction with thermal conductivity dependent on water saturation. TOUGH2V2.0 can also efficiently model isothermal flow problems, such as unsaturated flow described by Richard's equation, or water and tracer transport in groundwater aquifers.
TOUGH2V2.0 includes the proprietary software package MA28 from the Harwell Subroutine Library.

TMVOC - Storage requirements increase with number of grid blocks (mesh size). Maximum problem dimensions can be specified through PARAMETER statements in the main program, or through an INCLUDE file.

15. NAME AND ESTABLISHMENT OF AUTHORS -
S. Finsterle, K. Pruess, C. Oldenburg, G. Moridis
Lawrence Berkeley National Lab.,
Mail Stop 90-1116
Berkeley, CA 94720
United States

ESTS0219/08:

Karsten Pruess
Lawrence Berkeley National Laboratory
Berkeley, CA 94720
U.S.A.

Alfredo Battistelli
Aquater S.p.A.
61047 San Lorenzo in Campo (PU)
Italy

17. CATEGORIES  -

- H.  Heat Transfer and Fluid Flow
- R.  Environmental and Earth Sciences

Keywords: ENVIRONMENT, EQUATIONS OF STATE, FLUID FLOW, GASEOUS WASTES, GEOLOGIC STRUCTURES, GEOTHERMAL, HEAT FLOW, HYDROLOGY, MULTIPHASE FLOW, POROUS MATERIALS, RADIOACTIVE WASTE STORAGE, TWO-PHASE FLOW, WATER POLLUTION