The Duan Group - Models

About

CO2-H2O is the most important gas-water binary system in nature, widely found in different geospheres of the Earth. Liquid-vapor phase equilibrium (or solubility of CO2 in liquid phase or H2O solubility in vapor phase), density, fugacity coefficient, activity, bulk modulus, the formation conditions of CO2-hydrate, and the homogenization pressure and density of fluid inclusions are calculated based on the most updated models. Questions can be directed to: duanzhenhao@yahoo.com.

TP Coverage and PhaseDiagram

	Notes
	1	Hydrate equilibrium, Ref 4.
	2	Liquid-vapor phase equilibrium (CO2 solubility in liquid) (L+V), Ref 2 and 3.
	3	Supercritical fluid properties (673-2573 K, 1-100000 bar) , Ref 1.
	4	Speciation equilibrium, (273-523 K, 1-2000 bar), Ref 5.
	5	Pressure & density at homogenization temperature, Ref 3 and 6.

References

1. Duan ZH, Zhang ZG. (2006) Equation of state of the H2O-CO2 system up to 10 GPa and 2573K: Molecular dynamics simulations with ab initio potential surface. Geochim. Cosmochim. Acta., 70 (9): 2311-2324.

2. Duan ZH. and Sun R. (2003) 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(3-4), 257-271.

3. Duan ZH., Sun R., Zhu C., and Chou I. M. (2006) An improved model for the calculation of CO2 solubility in aqueous solutions containing Na+, K+, Ca2+, Mg2+, Cl-, and SO42. Marine Chem. 98(2-4), 131-139.

4. Sun R. and Duan ZH. (2005) Prediction of CH4 and CO2 hydrate phase equilibrium and cage occupancy from ab initio intermolecular potentials. Geochimi. Cosmochimi. Acta. 69(18), 4411-4424.

5. Li DD. and Duan ZH. (2006) The speciation equilibrium coupling with phase equilibrium in the H2O-CO2-NaCl system from 0 to 250 °C and from 0 to 1000 bar. Submitted to Chem Geol.

6. Hu JW., Duan ZH., Zhu C., and Chou I. M. (2006) PVTx Properties of the CO2-H2O and CO2-H2O-NaCl systems below 647K: Assessment of experimental data and thermodynamic models. Accepted by Chemical Geology.