Computational Geochemistry Group
Thermodynamic Models
1. THE PREDICTION OF METHANE SOLUBILITY IN NATURAL-WATERS TO HIGH IONIC-STRENGTH FROM O-DEGREES-C TO 250-DEGREES-C AND FROM 0 TO 1600 BAR
Geochim. Cosmochim. Acta, 56, 1451-1460, 1992a
2. AN EQUATION OF STATE FOR THE CH4-CO2-H2O SYSTEM .1. PURE SYSTEMS FROM 0-DEGREES-C TO 1000-DEGREES-C AND 0 TO 8000 BAR
Geochim. Cosmochim. Acta, 56, 2605-2617, 1992b
3. AN EQUATION OF STATE FOR THE CH4-CO2-H2O SYSTEM .2. MIXTURES FROM 50-DEGREES-C TO 1000-DEGREES-C AND 0 TO 1000 BAR
Geochim. Cosmochim. Acta, 56, 2619-2631, 1992c
4. MOLECULAR-DYNAMICS SIMULATION OF PVT PROPERTIES OF GEOLOGICAL FLUIDS AND A GENERAL EQUATION OF STATE OF NONPOLAR AND WEAKLY POLAR GASES UP TO 2000-K AND 20,000 BAR
Geochim. Cosmochim. Acta, 56, 3839-3845, 1992d
5. EQUATION OF STATE FOR THE NACL-H2O-CO2 SYSTEM - PREDICTION OF PHASE-EQUILIBRIA AND VOLUMETRIC PROPERTIES
Geochim. Cosmochim. Acta, 59, 2869-2882, 1995
6. A general equation of state for supercritical fluid mixtures and molecular dynamics simulation of mixture PVTX properties
Geochim. Cosmochim. Acta, 60, 1209-1216, 1996
7. Equations of state for the NaCl-H2O-CH4 system and the NaCl-H2O-CO2-CH4 system:: Phase equilibria and volumetric properties above 573 K
Geochim. Cosmochim. Acta, 67, 671-680, 2003a
8. An improved model calculating CO2 solubility in pure water and aqueous NaCl solutions from 273 to 533 K and from 0 to 2000 bar
Chem. Geol., 193, 257-271, 2003b
9. Lithium chloride ionic association in dilute aqueous solution: a constrained molecular dynamics study
Chem. Phys., 297, 221-233, 2004
10. Prediction of the PVT properties of water over wide range of temperatures and pressures from molecular dynamics simulation
Phys. Earth Planet. Inter., 149, 335-354, 2005a
11. An optimized molecular potential for carbon dioxide
J. Chem. Phys., 122, nan-nan, 2005b
12. Prediction of CH4 and CO2 hydrate phase equilibrium and cage occupancy from ab initio intermolecular potentials
Geochim. Cosmochim. Acta, 69, 4411-4424, 2005c
13. An improved model for the calculation of CO2 solubility in aqueous solutions containing Na+, K+, Ca2+, Mg2+, Cl-, and SO42-
Mar. Chem., 98, 131-139, 2006a
14. Equation of state of the H2O, CO2, and H2O-CO2 systems up to 10 GPa and 2573.15 K:: Molecular dynamics simulations with ab initio potential surface
Geochim. Cosmochim. Acta, 70, 2311-2324, 2006b
15. A thermodynamic model for calculating methane solubility, density and gas phase composition of methane-bearing aqueous fluids from 273 to 523 K and from 1 to 2000 bar
Geochim. Cosmochim. Acta, 70, 3369-3386, 2006c
16. A model to predict phase equilibrium of CH4 and CO2 clathrate hydrate in aqueous electrolyte solutions
Am. Miner., 91, 1346-1354, 2006d
17. A thermodynamic model for calculating nitrogen solubility, gas phase composition and density of the N2-H2O-NaCl system
Fluid Phase Equilib., 248, 103-114, 2006e
18. PVTx properties of the CO2-H2O and CO2-H2O-NaCl systems below 647 K:: Assessment of experimental data and thermodynamic models
Chem. Geol., 238, 249-267, 2007a
19. Accurate thermodynamic model for the calculation of H2S solubility in pure water and brines
Energy Fuels, 21, 2056-2065, 2007b
20. An accurate model to predict the thermodynamic stability of methane hydrate and methane solubility in marine environments
Chem. Geol., 244, 248-262, 2007c
21. The speciation equilibrium coupling with phase equilibrium in the H2O-CO2-NaCl system from 0 to 250 °C, from 0 to 1000 bar, and from 0 to 5 molality of NaCl
Chem. Geol., 244, 730-751, 2007d
22. Densities of the CO2-H2O and CO2-H2P-NaCl systems up to 647 K and 100 MPa
Energy Fuels, 22, 1666-1674, 2008a
23. Experimental measurements of vapor-liquid equilibria of the H2O+CO2+CH4 ternary system
J. Chem. Eng. Data, 53, 1246-1249, 2008b
24. The P,V,T,x properties of binary aqueous chloride solutions up to T=573 K and 100 MPa
J. Chem. Thermodyn., 40, 1046-1063, 2008c
25. Coupled phase and aqueous species equilibrium of the H2O-CO2-NaCl-CaCO3 system from 0 to 250°C, 1 to 1000 bar with NaCl concentrations up to saturation of halite
Geochim. Cosmochim. Acta, 72, 5128-5145, 2008d
26. A model for C-O-H fluid in the Earth's mantle
Geochim. Cosmochim. Acta, 73, 2089-2102, 2009a
27. The Viscosity of Aqueous Alkali-Chloride Solutions up to 623 K, 1,000 bar, and High Ionic Strength
Int. J. Thermophys., 30, 1510-1523, 2009b
28. GFluid: An Excel spreadsheet for investigating C-O-H fluid composition under high temperatures and pressures
Comput. Geosci., 36, 569-572, 2010a
29. Prediction of oxygen solubility in pure water and brines up to high temperatures and pressures
Geochim. Cosmochim. Acta, 74, 5631-5640, 2010b
30. A thermodynamic model for the prediction of phase equilibria and speciation in the H2O-CO2-NaCl-CaCO3-CaSO4 system from 0 to 250 °C, 1 to 1000 bar with NaCl concentrations up to halite saturation
Geochim. Cosmochim. Acta, 75, 4351-4376, 2011