Liquid-vapor isotopic fractionation factors of diatomic fluids: A direct comparison between molecular simulation and experiment

Ariel A. Chialvo, Juske Horita

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Abstract

Liquid-vapor fractionation factors of molecular fluids are studied by molecular-based simulation, Gibbs ensemble Monte Carlo, and isothermal-isochoric molecular dynamics of realistic models for N 2, O 2, and CO. The temperature dependence of the fractionation factors for 15N 14N/ 14N 2, 15N 2/ 14N 2, 18O 16O/ 16O 2, 18O 2/ 16O/ 16O 2, 13C 16O/ 12C 16O, and 12C 18O/ 12C 16O along the vapor-liquid coexistence curves as predicted by simulation is compared with the existing experimental data to assess the accuracy of ℏ 2-order Kirkwood-Wigner free energy expansion for specific model parametrizations. Predictions of the fractionation factors for other isotopologue pairs, including 18O 17O/ 16O 2, 16O 17O/ 16O 2, and 17O 2/ 16O 2, as well as tests of some approximations behind the microscopic interpretation of the fractionation factors are also given.

Original languageEnglish
Article number034510
JournalJournal of Chemical Physics
Volume125
Issue number3
DOIs
StatePublished - 2006

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