TOUGHREACT V4.13-OMP is a major new release of TOUGHREACT that includes many new features and parallelization of the most cpu-intensive calculations in reactive-transport model simulations.
TOUGHREACT is a multiphase reactive-transport code based on TOUGH2 that has been used to simulate a wide variety of problems in porous and/or fractured media, including (a) contaminant transport with linear Kd adsorption and radioactive decay (Sample Problem 1), (b) natural groundwater chemistry evolution under ambient conditions (Sample Problems 2 & 3), (c) assessment of nuclear waste disposal sites (Sample Problems 4 & 11), (d) CO2 geological storage in deep formations (Sample Problems 5 & 6), (e) mineral deposition such as supergene copper enrichment (Sample Problem 7), (f) mineral alteration and silica scaling in hydrothermal systems under natural and production conditions (Sample Problem 8), and biogeochemical transport and environmental remediation (Sample Problems 9 & 10). Additional problems involving high ionic strength brines can be simulated, such as brine injection and reverse osmosis, as described in the TOUGHREACT-Brine user’s manual.
TOUGHREACT is applicable to one-, two-, or three-dimensional unstructured domains with physical and chemical heterogeneity, including multiple interacting continua (MINC), and can be applied to a wide range of subsurface and laboratory experimental conditions. The temperature and pressure limits are controlled by the range of the chemical thermodynamic database, and the limits of the equation-of-state module employed. Thermodynamic databases from external sources are included with the distribution files. Typically, these thermodynamic databases are available for temperatures between 0 and 300°C, at 1 bar below 100°C, and water saturation pressure above 100°C. Extensions have been made to allow reading the high-temperature and pressure soltherm-xpt thermodynamic datase (to 600°C and 5000 bar; Drs. Reed and Palandri, Univ. of Oregon), particularly for use with the EOS1Sc (supercritical water) module. The temperature and pressure range of thermodynamic data can be extended by changing the thermodynamic database without code modifications. The user is responsible to ensure that the thermodynamic data used with TOUGHREACT V4.13-OMP are appropriate for the temperature and pressure range of the simulated systems. Water saturation can vary from completely dry to fully water-saturated. Porosity, permeability, and capillary pressure changes are dynamically coupled to mineral precipitation and dissolution with several options for fractured and porous media.
Version 4.13-OMP added the following capabilities and improvements to V3.32-OMP:
- Upgrade of ECO2N V1 to ECO2N V2 covering a temperature range up to 300°C
- Addition of updated EOS8 module (dead oil-water-air)
- Addition of EOS5 and EOS1Sc modules (some limitations in hydrological-chemical coupling)
- Addition of the Pitzer ion activity model to model brines (see supplemental TOUGHREACT-Brine user’s manual)
- Capability to simulate desalination by reverse osmosis, including concentration polarization
- Capability to recirculate the composition of waters in certain gridblocks (e.g., production wells) into injection/boundary zones (e.g., injection wells)
- Radioactive decay and sorption/desorption of trace gas species
- Addition of Courant limit for flow timestepping
- Calculation of electrical conductivities from aqueous species concentrations
- New file and options for aqueous species diffusion coefficients
- New options for chemical and mass balance convergence, timestep control
- Improvements in OpenMP parallelization
- Improved output files for plotting with VisIt, ParaView, and TecPlot
- Improved version control
- Many bug fixes and improvements throughout
TOUGHREACT V4.13-OMP employs the most recent OpenMP 4.0 framework for parallelization of chemical and other cpu-intensive routines. OpenMP is based on the shared memory parallel model. Therefore, all CPUs sharing memory (as on multi-core Macs, PCs, and Linux workstations) are available for the simulation. Therefore, the larger the chemical system, and the greater the number of grid blocks, the more likely the problem will keep increasing in speed with an increasing number of cores. Chemical calculations alone will typically achieve the theoretical maximum speed-up. More information about purchasing TOUGHREACT V4.13-OMP can be purchased from the Berkeley Lab Marketplace.
Eric Sonnenthal, ELSonnenthal@lbl.gov
Nic Spycher, NSpycher@lbl.gov
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