Modeling alkane+perfluoroalkane interactions using all-atom potentials: Failure of the usual combining rules

W. Song, P. J. Rossky, Mark Maroncelli

Research output: Contribution to journalArticle

107 Scopus citations

Abstract

The ability of the optimized potentials for liquid simulation (OPLS-AA) model of alkanes and perfluoroalkanes was tested to represent the unusual mixing behavior of alkane+perfluoroalkane systems. A model for deriving intermolecular potentials using a combination of low-level ab initio calculations on single molecules and empirical adjustment of attractive terms was suggested. The model accounted for many of the liquid-phase properties of pure perfluoroalkanes and alkanes.

Original languageEnglish (US)
Pages (from-to)9145-9162
Number of pages18
JournalJournal of Chemical Physics
Volume119
Issue number17
DOIs
StatePublished - Nov 1 2003

All Science Journal Classification (ASJC) codes

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

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