Modification of parameters in group contribution method to distinguish isomers based on information by Monte Carlo simulation

Yoshio Iwai, Yasuhiko Mori, Hirohisa Uchida, Yasuhiko Arai

Research output: Contribution to journalConference articlepeer-review

2 Citations (Scopus)

Abstract

The solubility of xylenol isomers, dimethylnaphthalene isomers, naphthol isomers, and anthracene and phenanthrene in supercritical carbon dioxide is calculated by the Predictive Soave-Redlich-Kwong (PSRK) equation of state proposed by Holderbaum and Gmehling, The UNIFAC group interaction parameters used in this model are modified to distinguish solubility of the isomers using radial distribution functions, gmn(r), of supercritical carbon dioxide around the sites of the isomers calculated from Monte Carlo simulation. The calculated solubility of isomers is improved by using the modified parameters.

Original languageEnglish
Pages (from-to)357-366
Number of pages10
JournalFluid Phase Equilibria
Volume158-160
DOIs
Publication statusPublished - 1999
EventProceedings of the 1998 8th International Conference on Properties and Phase Equilibria for Product and Process Design - Noordwijkerhout, Netherlands
Duration: Apr 26 1998May 1 1998

All Science Journal Classification (ASJC) codes

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

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