TY - JOUR
T1 - Prediction of thermodynamic, transport and vapor-liquid equilibrium properties of binary mixtures of ethylene glycol and water
AU - Dai, Jianxing
AU - Wang, Ling
AU - Sun, Yingxin
AU - Wang, Lin
AU - Sun, Huai
N1 - Funding Information:
Financial support from the National Science Foundation of China (No. 20473052 ), NSAF funding (No. 10676021 ) and National Basic Research Program of China (No. 2003CB615804 and 2007CB209701 ) are gratefully acknowledged.
PY - 2011/2/25
Y1 - 2011/2/25
N2 - Equilibrium and non-equilibrium molecular dynamics and Monte Carlo simulation techniques were applied to predict various thermodynamic, transport and vapor-liquid equilibrium properties of binary mixtures of ethylene glycol and water (EG-W) based on OPLS-AA and SPC/E force fields. The properties predicted include density, vaporization enthalpy, enthalpy of mixing, heat capacities, diffusion coefficients, shear viscosities, thermal conductivities, vapor-liquid coexistence isotherms and isobaric curves, and saturation vapor pressures. Good agreements with experimental data were obtained for most of these properties. Errors are mostly related to inaccuracy found in predictions of pure fluids; a correction to prediction of pure substance can systematically improve prediction for the mixture. This work suggests that OPLS-AA and SPC/E force fields using the common combining rules are transferable for predicting multiple physical properties of EG-W mixtures.
AB - Equilibrium and non-equilibrium molecular dynamics and Monte Carlo simulation techniques were applied to predict various thermodynamic, transport and vapor-liquid equilibrium properties of binary mixtures of ethylene glycol and water (EG-W) based on OPLS-AA and SPC/E force fields. The properties predicted include density, vaporization enthalpy, enthalpy of mixing, heat capacities, diffusion coefficients, shear viscosities, thermal conductivities, vapor-liquid coexistence isotherms and isobaric curves, and saturation vapor pressures. Good agreements with experimental data were obtained for most of these properties. Errors are mostly related to inaccuracy found in predictions of pure fluids; a correction to prediction of pure substance can systematically improve prediction for the mixture. This work suggests that OPLS-AA and SPC/E force fields using the common combining rules are transferable for predicting multiple physical properties of EG-W mixtures.
KW - Mixture
KW - Molecular simulation
KW - Thermodynamic properties
KW - Transport properties
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U2 - 10.1016/j.fluid.2010.11.024
DO - 10.1016/j.fluid.2010.11.024
M3 - Article
AN - SCOPUS:79551494817
VL - 301
SP - 137
EP - 144
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
IS - 2
ER -