Free energy of mixing, phase stability, and local composition in Lennard-Jones liquid mixtures

Koichiro Nakanishi, Susumu Okazaki, Kenji Ikari, Tetsuji Higuchi, Hideki Tanaka

研究成果査読

92 被引用数 (Scopus)

抄録

By the use of umbrella-sampling technique in the Monte Carlo method proposed by Torrie and Valleau, reliable data have been established for the Helmoholtz free energy of mixing in some selected models of Lennard-Jones liquid mixtures. The variational method in perturbation theory is found to account for these Monte Carlo data. Validity of some representative semiempirical theories is discussed and it is found that none of them can reproduce the present Monte Carlo results reasonably well. Finally the phase stability of the present models is discussed in terms of both the free energy of mixing and local composition values recently obtained from our molecular dynamics calculations.

本文言語English
ページ(範囲)629-636
ページ数8
ジャーナルThe Journal of Chemical Physics
76
1
DOI
出版ステータスPublished - 1月 1 1982
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学一般
  • 物理化学および理論化学

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