Karsten Pruess

TOUGH2 User's Guide Version 2

TOUGH2 is a numerical simulator for nonisothermal flows of multicomponent, multiphase fluids in one, two, and three-dimensional porous and fractured media. The chief applications for which TOUGH2 is designed are in geothermal reservoir engineering, nuclear waste disposal, environmental assessment and remediation, and unsaturated and saturated zone hydrology. TOUGH2 was first released to the public in 1991; the 1991 code was updated in 1994 when a set of preconditioned conjugate gradient solvers was added to allow a more efficient solution of large problems. The current Version 2.0 features several new fluid property modules and offers enhanced process modeling capabilities, such as coupled reservoir-wellbore flow, precipitation and dissolution effects, and multiphase diffusion. Numerous improvements in previously released modules have been made and new user features have been added, such as enhanced linear equation solvers, and writing of graphics files. The T2VOC module for three-phase flows of water, air and a volatile organic chemical (VOC), and the T2DM module for hydrodynamic dispersion in 2-D flow systems have been integrated into the overall structure of the code and are included in the Version 2.0 package. Data inputs are upwardly compatible with the previous version. Coding changes were generally kept to a minimum, and were only made as needed to achieve the additional functionalities desired. TOUGH2 is written in standard FORTRAN77 and can be run on any platform, such as workstations, PCs, Macintosh, mainframe and supercomputers, for which appropriate FORTRAN compilers are available. This report is a self-contained guide to application of TOUGH2 to subsurface flow problems. It gives a technical description of the TOUGH2 code, including a discussion of the physical processes modeled, and the mathematical and numerical methods used. Illustrative sample problems are presented along with detailed instructions for preparing input data.

CO2-H2O mixtures in the geological sequestration of CO2. I. Assessment and calculation of mutual solubilities from 12 to 100°C and up to 600 bar

Abstract Evaluating the feasibility of CO 2 geologic sequestration requires the use of pressure-temperature-composition ( P - T - X ) data for mixtures of CO 2 and H 2 O at moderate pressures and temperatures (typically below 500 bar and below 100°C). For this purpose, published experimental P - T - X data in this temperature and pressure range are reviewed. These data cover the two-phase region where a CO 2 -rich phase (generally gas) and an H 2 O-rich liquid coexist and are reported as the mutual solubilities of H 2 O and CO 2 in the two coexisting phases. For the most part, mutual solubilities reported from various sources are in good agreement. In this paper, a noniterative procedure is presented to calculate the composition of the compressed CO 2 and liquid H 2 O phases at equilibrium, based on equating chemical potentials and using the Redlich-Kwong equation of state to express departure from ideal behavior. The procedure is an extension of that used by King et al. (1992), covering a broader range of temperatures and experimental data than those authors, and is readily expandable to a nonideal liquid phase. The calculation method and formulation are kept as simple as possible to avoid degrading the performance of numerical models of water-CO 2 flows for which they are intended. The method is implemented in a computer routine, and inverse modeling is used to determine, simultaneously, (1) new Redlich-Kwong parameters for the CO 2 -H 2 O mixture, and (2) aqueous solubility constants for gaseous and liquid CO 2 as a function of temperature. In doing so, mutual solubilities of H 2 O from 15 to 100°C and CO 2 from 12 to 110°C and up to 600 bar are generally reproduced within a few percent of experimental values. Fugacity coefficients of pure CO 2 are reproduced mostly within one percent of published reference data.

ECO2N: A TOUGH2 Fluid Property Module for Mixtures of Water, NaCl,and CO2

ECO2N is a fluid property module for the TOUGH2 simulator (Version 2.0) that was designed for applications to geologic sequestration of CO{sub 2} in saline aquifers. It includes a comprehensive description of the thermodynamics and thermophysical properties of H{sub 2}O-NaCl-CO{sub 2} mixtures, that reproduces fluid properties largely within experimental error for the temperature, pressure and salinity conditions of interest (10 C {le} T {le} 110 C; P {le} 476 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 CO{sub 2}-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. This report gives technical specifications of ECO2N and includes instructions for preparing input data. Code applications are illustrated by means of several sample problems, including problems that had been previously investigated in a code intercomparison study.

The TOUGH Codes—A Family of Simulation Tools for Multiphase Flow and Transport Processes in Permeable Media

Numerical simulation has become a widely practiced and accepted technique for studying flow and transport processes in the vadose zone and other subsurface flow systems. This article discusses a suite of codes, developed primarily at Lawrence Berkeley National Laboratory (LBNL), with the capability to model multiphase flows with phase change. We summarize history and goals in the development of the TOUGH codes, and present the governing equations for multiphase, multicomponent flow. Special emphasis is given to space discretization by means of integral finite differences (IFD). Issues of code implementation and architecture are addressed, as well as code applications, maintenance, and future developments.

Two‐Phase Flow Visualization and Relative Permeability Measurement in Natural Rough‐Walled Rock Fractures

A laboratory flow apparatus was used to visualize and measure two-phase gas-liquid flows in natural rough-walled rock fractures. Experiments at carefully controlled flow rate and pressure conditions have been performed using a natural fracture and three transparent fracture replicas. Two-phase flow exhibited persistent instabilities with cyclic pressure and flow rate variations even under conditions of constant applied boundary conditions. Visual observations of changes in pore occupancy showed that the instabilities could be explained as resulting from an interplay between capillary effects and pressure drop due to viscous flow. Measurements of relative permeabilities indicated strong phase interference, with relative permeabilities reduced to very small values at intermediate saturations for both wetting and nonwetting phases. These results run counter to a conventional view of fracture relative permeabilities that assumes that the relative permeability of each phase is equal to its saturation, but the results are consistent with recent models that view fractures as two-dimensional heterogeneous porous media. 35 refs., 10 figs., 1 tab.

TWO-DIMENSIONAL REACTIVE TRANSPORT MODELING OF CO2 INJECTION IN A SALINE AQUIFER AT THE SLEIPNER SITE, NORTH SEA

This paper presents a 2D reactive transport model of long-term geological storage of carbon dioxide. A data set from the Utsira formation in Sleipner (North Sea) is utilized for geochemical simulation, while the aquifer is approximated as a 2D cylindrically symmetric system. Using the reactive transport code TOUGHREACT, a 25 year injection scenario followed by a 10,000 year storage period are simulated. Supercritical CO2 migration, dissolution of the CO2 in the brine, and geochemical reactions with the host rock are considered in the model. Two mineralogical assemblages are considered in the Utsira formation, a sand formation that is highly permeable and a shale formation representing four semi-permeable layers in the system that reduce the upward migration of the supercritical CO2. The impacts of mineral dissolution and precipitation on porosity are calculated. Furthermore, the 2D cylindrical geometry of the mesh allows simulating both the upward migration of the supercritical gas bubble as well as the downward migration of the brine containing dissolved CO2. A mass balance of the CO2 stored in, respectively, the supercritical phase, dissolved in the aqueous phase, and sequestered in solid mineral phases (carbonate precipitation) is calculated over time. Simulations with lower residual gas saturation and with different mesh refinement are also performed to test the sensitivity on mass balance estimates.

Gas flow in porous media with Klinkenberg effects

Gas flow in porous media differs from liquid flow because of the large gas compressibility and pressure-dependent effective permeability. The latter effect, named after Klinkenberg, may have significant impact on gas flow behavior, especially in low permeability media, but it has been ignored in most of the previous studies because of the mathematical difficulty in handling the additional nonlinear term in the gas flow governing equation. This paper presents a set of new analytical solutions developed for analyzing steady-state and transient gas flow through porous media including Klinkenberg effects. The analytical solutions are obtained using a new form of gas flow governing equation that incorporates the Klinkenberg effect. Additional analytical solutions for one-, two- and three-dimensional gas flow in porous media could be readily derived by the following solution procedures in this paper. Furthermore, the validity of the conventional assumption used for linearizing the gas flow equation has been examined. A generally applicable procedure has been developed for accurate evaluation of the analytical solutions which use a linearized diffusivity for transient gas flow. As application examples, the new analytical solutions have been used to verify numerical solutions, and to design new laboratory and field testing techniques to determine the Klinkenberg parameters. The proposed laboratory analysis method is also used to analyze data from steady-state flow tests of three core plugs from The Geysers geothermal field. We show that this new approach and the traditional method of Klinkenberg yield similar results of Klinkenberg constants for the laboratory tests; however, the new method allows one to analyze data from both transient and steady-state tests in various flow geometries.

Dispersive Transport Dynamics in a Strongly Coupled Groundwater‐Brine Flow System

Many problems in subsurface hydrology involve the flow and transport of solutes that affect liquid density. When density variations are large (>5%), the flow and transport are strongly coupled. Density variations in excess of 20% occur in salt dome and bedded-salt formations which are currently being considered for radioactive waste repositories. The widely varying results of prior numerical simulation efforts of salt dome groundwater-brine flow problems have underscored the difficulty of solving strongly coupled flow and transport equations. We have implemented a standard model for hydrodynamic dispersion in our general purpose integral finite difference simulator, TOUGH2. The residual formulation used in TOUGH2 is efficient for the strongly coupled flow problem and allows the simulation to reach a verifiable steady state. We use the model to solve two classic coupled flow problems as verification. We then apply the model to a salt dome flow problem patterned after the conditions present at the Gorleben salt dome, Germany, a potential site for high-level nuclear waste disposal. Our transient simulations reveal the presence of two flow regimes: (1) recirculating and (2) swept forward. The flow dynamics are highly sensitive to the strength of molecular diffusion, with recirculating flows arising for large values of molecular diffusivity. For pure hydrodynamic dispersion with parameters approximating those at Gorleben, we find a swept-forward flow field at steady state rather than the recirculating flows found in previous investigations. The time to steady state is very sensitive to the initial conditions, with long time periods required to sweep out an initial brine pool in the lower region of the domain. Dimensional analysis is used to demonstrate the tendency toward brine recirculation. An analysis based on a dispersion timescale explains the observed long time to steady state when the initial condition has a brine pool in the lower part of the system. The nonlinearity of the equations and the competing effects of dispersion and gravity make this variable-density problem a challenge for any numerical simulation method.

State of the art of geothermal reservoir simulation

Computer modeling of geothermal systems has become a mature technology with application to more than 100 fields world-wide. Large complex three-dimensional models having computational meshes with more than 4000 blocks are now used routinely. Researchers continue to carry out fundamental research on modeling techniques and physical processes in geothermal systems. The new advances are adopted quickly by the geothermal industry and have also found application in related areas such as nuclear waste storage, environmental remediation and studies of the vadose (unsaturated) zone. The current state-of-practice, recent advances and emerging trends in geothermal reservoir simulation are reviewed.

Numerical modeling of steam injection for the removal of nonaqueous phase liquids from the subsurface. 1. Numerical formulation

A multidimensional integral finite difference numerical simulator is developed for modeling the steam displacement of nonaqueous phase liquid (NAPL) contaminants in shallow subsurface systems. This code, named STMVOC, considers three flowing phases, gas, aqueous, and NAPL; and three mass components, air, water, and an organic chemical. Interphase mass transfer of the components between any of the phases is calculated by assuming local chemical equilibrium between the phases, and adsorption of the chemical to the soil is included. Heat transfer occurs due to conduction and multiphase convection and includes latent heat effects. A general equation of state is implemented in the code for calculating the thermophysical properties of the NAPL/chemical. This equation of state is primarily based on corresponding states methods of property estimation using a chemicals critical constants. The necessary constants are readily available for several hundred hazardous organic liquid chemicals. In part 2 (Falta et al., this issue), the code is used to simulate two one-dimensional laboratory steam injection experiments and to examine the effect of NAPL properties on the steam displacement process.