Isotopic effect on phase equilibria of atomic fluids and their mixtures: A direct comparison between molecular simulation and experiment

Ariel A. Chialvo, Juske Horita

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

The reliability of the Lennard-Jones model and its particular parametrization to predict isotopic fractional of noble gases was investigated. Following this, the convergence of the ℏ2-truncated Kirkwood-Wigner expansion (KW) along the solid-vapor equilibrium line of neon was tested. Isotopic fractionations in binary mixtures of noble gases were determined. In the process, it was possible to test the accuracy of some frequently invoked premises in the modeling and interpretation of isotope fractionation.

Original languageEnglish
Pages (from-to)4458-4467
Number of pages10
JournalJournal of Chemical Physics
Volume119
Issue number8
DOIs
StatePublished - Aug 22 2003

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