Prediction of thermodynamic, transport and vapor-liquid equilibrium properties of binary mixtures of ethylene glycol and water

Jianxing Dai, Ling Wang, Yingxin Sun, Lin Wang, Huai Sun

研究成果: Article査読

16 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)137-144
ページ数8
ジャーナルFluid Phase Equilibria
301
2
DOI
出版ステータスPublished - 2011 2月 25
外部発表はい

ASJC Scopus subject areas

  • 化学工学(全般)
  • 物理学および天文学(全般)
  • 物理化学および理論化学

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