Title: Eighth-Order Virial Equation of State for Methane from Accurate Two-Body and Nonadditive Three-Body Intermolecular Potentials
Authors: Hellmann, Robert 
Language: eng
Issue Date: 2-Jun-2022
Document Type: Article
Journal / Series / Working Paper (HSU): The journal of physical chemistry B
Volume: 126
Issue: 21
Page Start: 3920
Page End: 3930
The second to eighth virial coefficients of methane were determined for temperatures up to 1200 K using an existing ab initio-based and empirically fine-tuned two-body potential combined with a new empirical nonadditive three-body potential. Nuclear quantum effects were accounted for by the semiclassical Feynman-Hibbs approach. The numerical evaluation of the high-dimensional integrals through which the virial coefficients are expressed was performed employing the Mayer-sampling Monte Carlo technique. By fitting suitable mathematical functions to the calculated virial coefficients, an analytical eighth-order virial equation of state (VEOS8) was obtained. Pressures p computed as a function of temperature T and density ρ using VEOS8 agree highly satisfactorily with p(ρ, T) values obtained with the experimentally based reference equation of state for methane of Setzmann and Wagner (SWEOS) at state points at which VEOS8 is sufficiently converged. It is shown that it is essential to account for nonadditive three-body interactions in the calculations in order to achieve good agreement with the SWEOS.
Organization Units (connected with the publication): Thermodynamik 
ISSN: 15206106
Publisher DOI: 10.1021/acs.jpcb.2c01830
Appears in Collections:3 - Reported Publications

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