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

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)137-144
Number of pages8
JournalFluid Phase Equilibria
Volume301
Issue number2
DOIs
Publication statusPublished - 2011 Feb 25
Externally publishedYes

Keywords

  • Mixture
  • Molecular simulation
  • Thermodynamic properties
  • Transport properties

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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