Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculations
Tài liệu tham khảo
Allison, 1991, MINTEQA2/PRODEFA2: a geochemical assessment model for environmental systems: version 3.0 user’s manual
Anderson, 1993
Bale, 2009, FactSage thermochemical software and databases—recent developments, Calphad, 33, 295, 10.1016/j.calphad.2008.09.009
Bale, 2009, FactSage thermochemical software and databases – recent developments, Calphad, 33, 295, 10.1016/j.calphad.2008.09.009
Ball, 1987, WATEQ4F–a personal computer FORTRAN translation of the geochemical model WATEQ2 with revised data base, US Geological Survey Open-File Report, 87, 108
Bethke, 2007
Chudnenko, 2002, High-precision IPM-2 non-linear minimization module of GEMSelektor v.2-PSI program code for geochemical thermodynamic modeling
de Capitani, 1987, The computation of chemical equilibrium in complex systems containing non-ideal solutions, Geochimica et Cosmochimica Acta, 51, 2639, 10.1016/0016-7037(87)90145-1
El-Bakry, 1996, On the formulation and theory of the Newton interior-point method for nonlinear programming, J. Optim. Theory Appl., 89, 507, 10.1007/BF02275347
Eriksson, 1990, ChemSage—a computer program for the calculation of complex chemical equilibria, Metallurg. Trans. B, 21, 1013, 10.1007/BF02670272
Gill, 1991, Solving reduced KKT systems in barrier methods for linear and quadratic programming
Guennebaud G, Jacob B, et al. Eigen v3. http://eigen.tuxfamily.org; 2010.
Guimarães, 2007, Coupled thermo-hydro-mechanical and chemical analysis of expansive clay subjected to heating and hydration, Trans. Porous Media, 66, 341, 10.1007/s11242-006-0014-z
Harvie, 1984, The prediction of mineral solubilities in natural waters: The Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O system to high ionic strengths at 25°C, Geochimica et Cosmochimica Acta, 48, 723, 10.1016/0016-7037(84)90098-X
Helgeson, 1974, Theoretical prediction of the thermodynamic behavior of aqueous electrolytes at high pressures and temperatures: I. Summary of the thermodynamic/electrostatic properties of the solvent, American J. Sci., 274, 1089, 10.2475/ajs.274.10.1089
Helgeson, 1978, Summary and critique of the thermodynamic properties of rock-forming minerals, American J. Sci., 278 A
Johnson, 1992, SUPCRT92: A software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000 °C, Comput. Geosci., 18, 899, 10.1016/0098-3004(92)90029-Q
Karpov, 1997, Modeling chemical mass transfer in geochemical processes; thermodynamic relations, conditions of equilibria and numerical algorithms, American J. Sci., 297, 767, 10.2475/ajs.297.8.767
Karpov, 2001, Minimization of Gibbs free energy in geochemical systems by convex programming, Geochem. Int., 39, 1108
Kosakowski, 2014, OpenGeoSys-Gem: a numerical tool for calculating geochemical and porosity changes in saturated and partially saturated media, Phys. Chem. Earth, 70-71, 138, 10.1016/j.pce.2013.11.008
Kulik, 2013, GEM-Selektor geochemical modeling package: revised algorithm and GEMS3K numerical kernel for coupled simulation codes, Comput. Geosci., 17, 1
Langmuir, 1996
Leal AM. Reaktoro: a unified framework for modeling chemically reactive systems. 2015. http://www.reaktoro.org/;
Leal, 2013, A robust and efficient numerical method for multiphase equilibrium calculations: Application to CO2–brine–rock systems at high temperatures, pressures and salinities, Adv. Water Res., 62, 409, 10.1016/j.advwatres.2013.02.006
Leal, 2014, Efficient chemical equilibrium calculations for geochemical speciation and reactive transport modelling, Geochimica et Cosmochimica Acta, 131, 301, 10.1016/j.gca.2014.01.038
Leal, 2015, A chemical kinetics algorithm for geochemical modelling, Appl. Geochem., 55, 46, 10.1016/j.apgeochem.2014.09.020
Lichtner, 1985, Continuum model for simultaneous chemical reactions and mass transport in hydrothermal systems, Geochimica et Cosmochimica Acta, 49, 779, 10.1016/0016-7037(85)90172-3
Logg, 2010, DOLFIN: automated finite element computing, ACM Trans Mathe Softw, 37, 1, 10.1145/1731022.1731030
Logg, 2012, vol. 84, 10.1007/978-3-642-23099-8
Lu, 2005, PFLOTRAN: massively parallel 3D simulator for CO2 sequestration in geologic media
Mayer, 1999, The reactive transport model min3p: application to acid mine drainage generation and treatment-nickel rim mine site, sudbury, ontario, vol. 99, 13
Miron, 2015, GEMSFITS: code package for optimization of geochemical model parameters and inverse modeling, Appl. Geochem., 55, 28, 10.1016/j.apgeochem.2014.10.013
Morel, 1972, Numerical method for computing equilibriums in aqueous chemical systems, Environ Sci Technol, 6, 58, 10.1021/es60060a006
Nocedal, 1999
Parkhurst, 2013, Description of input and examples for PHREEQC version 3—A computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations, 497
Reed MH, Spycher NF. User guide for CHILLER: a program for computing water-rock reactions, boiling, mixing, and other reaction processes in aqueous-mineral-gas systems and minplot guide. 2006.
Reed MH, Spycher NF, Palandri J. User guide for CHIM-XPT: a program for computing reaction processes in aqueous-mineral-gas systems and minplot guide. 2010.
Schecher, 1998, MINEQL+: a chemical equilibrium modeling system, Environ Res Softw: Hallowell
Shock, 1988, Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: correlation algorithms for ionic species and equation of state predictions to 5 kb and 1000°C, Geochimica et Cosmochimica Acta, 52, 2009, 10.1016/0016-7037(88)90181-0
Shock, 1992, Calculation of the thermodynamic properties of aqueous species at high pressures and temperatures. Effective electrostatic radii, dissociation constants and standard partial molal properties to 1000 °C and 5 kbar, J Chem Soc, Faraday Trans, 88, 803, 10.1039/FT9928800803
Shvarov, 1999, Algorithmization of the numeric equilibrium modeling of dynamic geochemical processes, Geochem Int, 37, 562
Shvarov, 2008, HCh: new potentialities for the thermodynamic simulation of geochemical systems offered by windows, Geochem Int, 46, 834, 10.1134/S0016702908080089
Silva, 2008, A globally convergent primal-dual interior-point filter method for nonlinear programming: new filter optimality measures and computational results
Smith, 2005
Steefel CI. CrunchFlow: software for modeling multicomponent reactive flow and transport – user’s manual. Earth Sciences Division, Lawrence Berkeley National Laboratory; Berkeley, USA; 2009.
Steefel, 1990, A new kinetic approach to modeling water-rock interaction: the role of nucleation, precursors, and Ostwald ripening, Geochimica et Cosmochimica Acta, 54, 2657, 10.1016/0016-7037(90)90003-4
Steefel, 1996, Approaches to modeling of reactive transport in porous media, Rev Mineral Geochem, 34, 83
Steefel, 1994, A coupled model for transport of multiple chemical species and kinetic precipitation/dissolution reactions with applications to reactive flow in single phase hydrothermal systems, American J Sci, 294, 529, 10.2475/ajs.294.5.529
Steefel, 2014, vol. Submitted
Tanger, 1988, Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures; revised equations of state for the standard partial molal properties of ions and electrolytes, American J Sci, 288, 19, 10.2475/ajs.288.1.19
Truesdell, 1974, WATEQ–a computer program for calculating chemical equilibrium of natural waters, US Geolog Survey, J Res, 2, 233
Ulbrich, 2004, A globally convergent primal-dual interior-point filter method for nonlinear programming, Math Program, 100, 379, 10.1007/s10107-003-0477-4
van der Lee, 2002, CHESS Tutorial and Cookbook, Version 3.0
Wächter, 2005, On the implementation of an interior-point filter line-search algorithm for large-scale nonlinear programming, Math Program, 106, 25, 10.1007/s10107-004-0559-y
Wagner, 2012, GEM-selektor geochemical modeling package: TSolMod library and data interface for multicomponent phase models, The Canadian Mineral, 50, 1173, 10.3749/canmin.50.5.1173
Westall J, Zachary J, Morel F. MINEQL: a computer program for the calculation of chemical equilibrium composition of aqueous systems. 1976.
White, 1958, Chemical equilibrium in complex mixtures, The J Chem Phys, 28, 751, 10.1063/1.1744264
Wolery, 1992, EQ3/6, a software package for geochemical modeling of aqueous systems: package overview and installation guide
Xu, 2006, TOUGHREACT - a simulation program for non-isothermal multiphase reactive geochemical transport in variably saturated geologic media: applications to geothermal injectivity and CO2 geological sequestration, Comput Geosci, 32, 145, 10.1016/j.cageo.2005.06.014
Yeh, 2004, HYDROGEOCHEM 5.0: a three-dimensional model of coupled fluid flow, thermal transport, and hydrogeochemical transport through variably saturated conditions. Version 5.0, ORNL/TM-2004/107, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, 1