Prediction of thermodynamic, transport and vapor-liquid equilibrium properties of binary mixtures of ethylene glycol and water |
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Authors: | Jianxing DaiLing Wang Yingxin SunLin Wang Huai Sun |
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Affiliation: | School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China |
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Abstract: | 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. |
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Keywords: | Thermodynamic properties Transport properties Molecular simulation Mixture |
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