Calculation of self-diffusion coefficients in supercritical carbon dioxide using mean force kinetic theory

Scheiner, Brett Stanford; Yoon, Tae-Jun

doi:10.1063/5.0045211

Title: Calculation of self-diffusion coefficients in supercritical carbon dioxide using mean force kinetic theory

Journal Article · 06 April 2021 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0045211 · OSTI ID:1836999

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

This paper presents an application of mean force kinetic theory (MFT) to the calculation of the self-diffusivity of CO₂ in the supercritical fluid regime. Two modifications to the typical application of MFT are employed to allow its application to a system of molecular species. Therefore, the first is the assumption that the inter-particle potential of mean force can be obtained from the molecule center-of-mass pair correlation function, which in the case of CO₂ is the C–C pair correlation function. The second is a new definition of the Enskog factor that describes the effect of correlations at the surface of the collision volume. The new definition retains the physical picture that this quantity represents a local density increase, resulting from particle correlations, relative to that in the zero density homogeneous fluid limit. These calculations are facilitated by the calculation of pair correlation functions from molecular dynamics (MD) simulations using the FEPM2 molecular CO2 model. The self-diffusivity calculated from theory is in good agreement with that from MD simulations up to and slightly beyond the density at the location of the Frenkel line. The calculation is compared with and is found to perform similarly well to other commonly used models but has a greater potential for application to systems of mixed species and to systems of particles with long range interatomic potentials due to electrostatic interactions.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1836999

Report Number(s):: LA-UR=-21-22550

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 13 Vol. 154; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Classical statistical mechanics
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Title: Calculation of self-diffusion coefficients in supercritical carbon dioxide using mean force kinetic theory

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