| Files |
Descriptions |
Ref |
|
N2_model.exe |
A thermodynamic model is presented to
calculate N2 solubility in pure water (273-590 K and
1-600 bar) and aqueous NaCl solutions (273-400 K, 1-600 bar and 0-6
mol kg-1), gas phase composition of the H2O-N2-NaCl
system (273-523 K and 1-300 bar), the N2 solubility in
seawater, and liquid phase density of H2O-N2-NaCl
system at phase equilibrium. |
Shide Mao & Zhenhao Duan (2006)
A thermodynamic model for calculating nitrogen solubility, gas phase
composition and density of the H2O-N2-NaCl system.
Submitted to
Fluid Phase Equilibria. |
|
eos_duan&Zhang2005.exe |
EOS for the system of H2O,
CO2 and CO2-H2O, which was proposed
on the basis of MD simulation results (click
here to download) and experimental data. This EOS is expected to
show improved accuracy for the PVTx properties of CO2-H2O
from 673.15 K up to 2573.15 K and 10.0 GPa. The prediction power of
this EOS can be found
here. |
Zhenhao Duan & Zhigang Zhang (2006)
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. Accepted by
Geochim. Cosmochim. Acta. |
|
CH4_solubility.exe
Calculate_Ph_density.exe |
This model can calculate water content of gas phase for CH4-H2O-NaCl system ;CH4 solubility in pure water and aqueous NaCl solutions ; CH4 solution heat(deltaH) and partial volume(VlCH4) in pure water and aqueous NaCl solutions;The liquid density for CH4-H2O-Nacl system at equilibria and CH4 solubility in seawater and brines.
The T-P-m range is :273-523 K, 1-2000 bar and 0-6 m |
Zhenhao Duan & Shide Mao (2006)
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. (accepted) |
|
Ethane2005.exe |
This program is to calculate ethane
solubilities in water and aqueous NaCl solutions. T-P range for
ethane-water system is: 273-444 K; 0-1000 bar. T-P-m range for
ethane-water-NaCl system is: 273-348 K; 0-16 bar; 0-6.3 m. |
Shide Mao, et al. (2005) An accurate
model for calculating C2H6 solubility in water
and aqueous NaCl solutions.
Fluid Phase Equilibria, 238: 77-86 [Pdf] |
|
Sun&Duan2005.zip
|
Programs for the prediction of CH4 and CO2 hydrate phase
equilibrium and cage occupancy. All the relevant files (codes and
binaries) are included in the .zip compressed file. Separate files
can also be downloaded one by one. Instructions can be found in
Readme.txt. |
Rui Sun and Zhenhao Duan (2005)
Prediction of CH4 and CO2 hydrate phase equilibrium and cage
occupancy from Ab Initio intermolecular potential.
Geochim. Cosmochim. Acta, 69: 4411-4424. [Pdf] |
hydrate-ch4-salts.exe
hydrate-ch4-salts.exe |
Programs for the prediction of CH4 and CO2 hydrate phase equilibrium in aqueous NaCl solution, in seawater,
and in brines containing Na+, K+, Ca2+, Mg2+, Cl-, and SO42-. |
Zhenhao Duan and Rui Sun, A Model to Predict Phase Equilibrium of CH4 and CO2 Clathrate Hydrate
in Aqueous Electrolyte Solutions,Submitted to American Mineralogist. |
|
DH_EOS.exe |
Source code in PASCAL and descriptions
can be found here. [Duan_Hu_Eos.rar] |
Duan Zhenhao, Hu Jiawen, (2004) A new
cubic equation of state and its applications to the modeling of
vapor-liquid equilibria and volumetric properties of natural fluids.
Geochim. Cosmochim. Acta, 68 (14): 2997-3009 [Pdf] |
co2-solubility.exe
|
This program calculates
the solubility of CO2 in pure water and in aqueous NaCl solution.
T-P-X range of this model: 273-533 K, 0-2000 bar, 0-4.5 m NaCl. |
Zhenhao Duan and Rui Sun (2003) An
improved model calculating CO2 solubility in pure water and aqueous
NaCl solutions from 273 to 533 K and from 0 to 2000bar. Chem.
Geol., 193: 253-271 [Pdf]
Zhenhao Duan, Rui Sun, Chen Zhu, I-Ming Chou, An improved model for the calculation of CO2 solubility in aqueous
solutions containing Na+, K+, Ca2+, Mg2+, Cl-, and SO42- accepted by Marine Chemistry |
|
ch4-h2o-vle.exe |
This program calculates
molar volume and the composition of CH4-H2O system at phase
equilibrium. T-P range of this model: 273-383 K, 0 -1000 bar. |
Rui Sun and Zhenhao Duan (2003) A
new equation of state and Fortran 77 program to calculate
vapor-liquid phase equilibria of CH4-H2O system at low temperatures.
Computers & Geosciences 29: 1291-1299 [Pdf] |
|
water.pvt.exe |
EOS for pure water,
which was proposed on the basis of MD simulation results
and experimental data. This EOS is expected to show improved
accuracy for the volumetric properties of liquid water from 100.0
MPa and 273.15 K up to substantial ionization limit (about 20 GPa
and 2000 K) |
Zhigang Zhang and Zhenhao Duan.
(2005) Isothermal-isobaric molecular dynamics simulations of the PVT
properties of water over wide range of temperatures and pressures.
Phys. Earth Planet Interiors, 149: 335-354 [Pdf] |
