Test of athermal terms of activity coefficient models by Monte Carlo simulation with hard-core models

Yoshio Iwai, Yusuke Imamura, Yusuke Shimoyama

研究成果: Contribution to journalArticle査読

1 被引用数 (Scopus)

抄録

The infinite dilution activity coefficients of exactly athermal fluids were calculated by Monte Carlo simulation with hard-core models. The hard-core models used in this work were hard-sphere and hard-spherocylinder models. The Widom test particle method was adopted to calculate the residual chemical potentials of solutes in pure solvent and in pure solute solutions. The infinite dilution activity coefficients of solutes were obtained from the residual chemical potentials of solutes. The infinite dilution activity coefficients calculated by Monte Carlo simulation were compared with those of athermal terms in activity coefficient equations. Staverman-Guggenheim equation overestimates the activity coefficients. The deviations of activity coefficients increase with increasing the hard-core volume of solute. Flory-Huggins equation based on molar volume gives good results for the hard-spherocylinder systems. Elbro-FV equation gives good results for both the hard-sphere and hard-spherocylinder systems.

本文言語英語
ページ(範囲)221-226
ページ数6
ジャーナルFluid Phase Equilibria
297
2
DOI
出版ステータス出版済み - 10 1 2010

All Science Journal Classification (ASJC) codes

  • 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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