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

Yoshio Iwai, Yusuke Imamura, Yusuke Shimoyama

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)221-226
Number of pages6
JournalFluid Phase Equilibria
Volume297
Issue number2
DOIs
Publication statusPublished - Oct 1 2010

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Activity coefficients
solutes
coefficients
Dilution
dilution
simulation
Chemical potential
Density (specific gravity)
Monte Carlo simulation
deviation
Fluids
fluids

All Science Journal Classification (ASJC) codes

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

Cite this

Test of athermal terms of activity coefficient models by Monte Carlo simulation with hard-core models. / Iwai, Yoshio; Imamura, Yusuke; Shimoyama, Yusuke.

In: Fluid Phase Equilibria, Vol. 297, No. 2, 01.10.2010, p. 221-226.

Research output: Contribution to journalArticle

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