TOUGHREACT Version 2.0: A simulator for subsurface reactive transport under non-isothermal multiphase flow conditions

Abstract

ABSTRACT. TOUGHREACT is a numerical simulation program for chemically reactive nonisothermal flows of multiphase fluids in porous and fractured media, and was developed by introducing reactive chemistry into the multiphase fluid and heat flow simulator TOUGH2 V2.The first version of TOUGHREACT was released to the public through the U.S. Department of Energy's Energy Science and Technology Software Center (ESTSC) in August 2004. It is among the most frequently requested of ESTSC's codes. The code has been widely used for studies in CO 2 geological sequestration, nuclear waste isolation, geothermal energy development, environmental remediation, and increasingly for petroleum applications. Over the last several years, many new capabilities have been developed, which were incorporated into Version 2 of TOUGHREACT. Major additions and improvements in Version 2 are discussed here, and two application examples are presented, (1) long-term fate of injected CO 2 in a storage reservoir, and (2) biogeochemical cycling of metals in mining-impacted lake sediments.

Developing a robust geochemical and reactive transport model to evaluate possible sources of arsenic at the CO2 sequestration natural analog site in Chimayo, New Mexico

“…The Toughreact Version 2.0 database (Xu et al, 2006(Xu et al, , 2011 The rate constants of the above mineral reactions are fairly well known and published values exist in the Toughreact Version 2.0 database (Xu et al, 2006(Xu et al, , 2011. These values were applied for the simulations.…”

“…They are included in the geochemical model, along with hematite, calcite and clay mineral reactions. Since plagioclase mainly consists of albite and anorthite and the Toughreact database (Xu et al, 2006(Xu et al, , 2011 only includes the later two minerals, we substituted plagioclase with these two minerals and assigned a half of the volume fraction of plagioclase to both albite and anorthite.…”

Development and evaluation of a thermodynamic dataset for phases of interest in CO2 mineral sequestration in basaltic rocks

“…The creation and compilation of thermodynamic databases, along with improved computer technology, laid the basis for this development. The databases have been used with geochemical computer codes, such as EQ3/6 (Wolery, 1983(Wolery, , 1992, WATCH (Arnórsson et al, 1982;Bjarnason, 1994), SUPCRT92 (Johnson et al, 1992), PHREEQC (Parkhurst et al, 1980;Parkhurst and Appelo, 1999) and TOUGHREACT (Xu et al, 2006(Xu et al, , 2011, allowing for rapid simulations of mineral solubility and solute speciation in a variety of geochemical systems. The codes differ in complexity and ease of use, but all accurately solve for the equilibrium assemblages of minerals and aqueous species, and mineral solubilities within the limits of their thermodynamic databases.…”

GeoT User's Guide: A Computer Program for Multicomponent Geothermometry and Geochemical Speciation, Version 1.4

“…Other databases may also be used, as long as they conform to the formats described below. Note that these formats are the same as those required for thermodynamic data input into TOUGHREACT V2 (Xu et al, 2011).…”

“…GeoT (Figure 1-1) was developed drawing on existing routines and methods implemented into programs TOUGHREACT (Xu et al, 2011), SOLVEQ/CHILLER (Reed, 1982(Reed, , 1998 and GEOCAL (Spycher and Reed, unpublished, U. Oregon, 1985). The core of the software is essentially a homogenous geochemical speciation algorithm solving mass-balance/mass-action equations by Newton-Raphson iterations (e.g., Reed, 1982).…”