Dynamic properties of methanol–water mixtures at the temperatures up to 476.2 K and at high pressures via molecular dynamics simulation

Takumi Ono, Kyouhei Horikawa, Yuki Maeda, Masaki Ota, Yoshiyuki Sato, Hiroshi Inomata

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

Viscosities and self-diffusion coefficients of methanol–water mixtures were calculated via molecular dynamics simulation from 298.2 to 476.2 K and at pressures up to 40 MPa. The periodic perturbation method (non-equilibrium molecular dynamics) and the Green-Kubo method with three-site flexible potential models were adopted for evaluating the viscosities and the diffusion coefficients, respectively. The calculated viscosities and diffusion coefficients of methanol–water mixtures agreed qualitatively with literature experimental values. The three-site flexible potential models used in this study provided similar performance to the previous studies that used rigid models. Results correlated with the Stokes–Einstein relation show the possibility that the effective hydrodynamic radii were approximately constant for the studied condition and might be little affected by the clathrate-type structure at lower methanol compositions.

Original languageEnglish
Pages (from-to)30-35
Number of pages6
JournalFluid Phase Equilibria
Volume420
DOIs
Publication statusPublished - 2016 Jul 25

Keywords

  • Diffusion coefficient
  • Methanol–water mixture
  • Non-equilibrium molecular dynamics
  • Viscosity

ASJC Scopus subject areas

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

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