Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theory

J. N. Canongia Lopes, A. A.H. Pádua, L. P. N. Rebelo, J. Bigeleisen

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)
37 Downloads (Pure)

Abstract

The role of an accurate and self-contained method to determine the average Laplacian of the potential energy or mean force constant, <∇2U>, which is the most relevant quantity for the prediction of vapor pressure isotope effects in the monatomic gases series is demonstrated. It is found that the method is able to calculate <∇2U> over the entire liquid and gas phase ranges of a Lennard-Jones fluid, in excellent agreement with simulation data. In addition, it also predicts other thermodynamic properties in a self-consistent way.

Original languageEnglish
Pages (from-to)5028-5037
Number of pages10
JournalJournal of Chemical Physics
Volume118
Issue number11
DOIs
Publication statusPublished - 15 Mar 2003

Keywords

  • Distribution functions
  • Liquids
  • Molecular dynamics

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