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

doi:10.1063/1.1545445

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

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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 language	English
Pages (from-to)	5028-5037
Number of pages	10
Journal	Journal of Chemical Physics
Volume	118
Issue number	11
DOIs	https://doi.org/10.1063/1.1545445
Publication status	Published - 15 Mar 2003

Keywords

Distribution functions
Liquids
Molecular dynamics

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10.1063/1.1545445Licence: CC BY

Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theoryFinal published version, 565 KBLicence: CC BY

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AU - Lopes, J. N. Canongia

AU - Pádua, A. A.H.

AU - Rebelo, L. P. N.

AU - Bigeleisen, J.

PY - 2003/3/15

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N2 - 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.

AB - 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.

KW - Distribution functions

KW - Liquids

KW - Molecular dynamics

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 11

ER -

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

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Keywords

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