Phase behavior and physico-chemical properties of aqueous electrolyte solutions near the critical point via molecular dynamics simulation with gravity perturbation

Tetsuo Honma, Shunsuke Kuzuhara, Chee Chin Liew, Hiroshi Inomata

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

In molecular dynamics (MD) simulation, large-scale density fluctuations bring about difficulties in evaluating the critical point from coexisting vapor-liquid densities. This study proposes a gravity perturbation method that improves the stability of vapor-liquid coexisting phases near the critical point by introducing gravity and boundary walls. Trial simulations were performed with a modified flexible SPC-TR (Toukan-Rahman) model and a critical point obtained for water (TC=377.6°C, ρC=0.302gcm-3) was in good agreement with the experimental data (TC=374.0°C, ρC=0.322gcm-3). The method was also applied to NaCl-water mixtures and it was found that simulations were greatly facilitated with the technique. The gravity perturbation method allows reliable determination of phase behavior in the vicinity of a critical point.

Original languageEnglish
Pages (from-to)271-280
Number of pages10
JournalFluid Phase Equilibria
Volume194-197
DOIs
Publication statusPublished - 2002 Mar 30

Keywords

  • Critical properties
  • Molecular simulation
  • Vapor-liquid phase equilibrium
  • Water

ASJC Scopus subject areas

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

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