Development of activity coefficient model based on COSMO method for prediction of solubilities of solid solutes in supercritical carbon dioxide

Yusuke Shimoyama, Yoshio Iwai

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

A COSMO base activity coefficient model was newly developed to predict the solubilities of solid solutes in supercritical carbon dioxide. This activity coefficient model describes that the system is composed of the surface segments on the solvent molecule and vacancy unlike the conventional model based on COSMO method. The density change of supercritical fluid can be represented by the change of the surface area of the vacancy. This prediction model is referred to "COSMO-vac (vacancy)" model. The solubilities of 16 pharmaceuticals in supercritical carbon dioxide were predicted by COSMO-vac model. The averaged deviations between the logarithmic experimental and predicted results are smaller than unity. Furthermore, the predicted results for the solutes composed of only C, H and O atoms are better than those for the solutes including the other atoms. The percentage of the predicted results within the order of the experimental data at the pressure over 15 MPa is higher than that at the pressures below 15 MPa.

Original languageEnglish
Pages (from-to)210-217
Number of pages8
JournalJournal of Supercritical Fluids
Volume50
Issue number3
DOIs
Publication statusPublished - Oct 1 2009

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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