On the development of a general force field for the molecular simulation of perfluoroethers

H.-C. Li, C. McCabe, S. T. Cui, P. T. Cummings, H. D. Cochran*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)

Abstract

We report the development of a transferable force field for the accurate modelling of perfluoroethers. The potential model takes the general form in which separate bond bending and torsional terms describe the intramolecular interactions, with the addition of van der Waals and electrostatic terms to describe the non-bonded interactions. Ab initio quantum mechanical calculations were carried out to obtain the partial charges and intramolecular torsional and bending potentials. The van der Waals interactions are described by Lennard-Jones potentials, the parameters of which are optimized to reproduce the available experimental vapour-liquid equilibrium data. An extension of the Gibbs-Duhem method was used to speed up the optimization.

Original languageEnglish
Pages (from-to)2157-2169
Number of pages13
JournalMolecular Physics
Volume101
Issue number14
DOIs
Publication statusPublished - Jul 2003

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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