MISC

2010年10月

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

FLUID PHASE EQUILIBRIA
  • Yoshio Iwai
  • ,
  • Yusuke Imamura
  • ,
  • Yusuke Shimoyama

297
2
開始ページ
221
終了ページ
226
記述言語
英語
掲載種別
DOI
10.1016/j.fluid.2010.05.008
出版者・発行元
ELSEVIER SCIENCE BV

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. (C) 2010 Elsevier B.V. All rights reserved.

リンク情報
DOI
https://doi.org/10.1016/j.fluid.2010.05.008
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000282385300014&DestApp=WOS_CPL
ID情報
  • DOI : 10.1016/j.fluid.2010.05.008
  • ISSN : 0378-3812
  • Web of Science ID : WOS:000282385300014

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