Vapor–liquid and vapor–solid isotopic fractionation of noble gases and their mixtures are studied by molecular-based simulation of atomic Lennard-Jones fluids. The temperature dependence of the fractionation factors for Ar36/40Ar, Ne20/22Ne, Kr80/84Kr and the composition dependence of the corresponding fractionation factors for binary Ar–Kr mixtures as predicted by simulation are compared with the existing experimental data, to assess the accuracy of ℏ2-order Kirkwood–Wigner free energy expansion for specific Lennard-Jones parametrizations. Predictions of the fractionation factors for other isotopic pairs, including Ne20/21Ne, and Xe132/136Xe as well as tests of some premises behind the microscopic interpretation of the fractionation factors are also given.
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Chialvo et al. (2003) studied this question.
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