Title: Cross second virial coefficients and dilute gas transport properties of the systems (CH₄ + C₂H6) and (N₂ + C₂H₆) from accurate intermolecular potential energy surfaces
Authors: Hellmann, Robert 
Language: eng
Keywords: Ethane;Methane;Nitrogen;Second virial coefficient;Transport property
Issue Date: 1-Jul-2019
Document Type: Article
Journal / Series / Working Paper (HSU): Journal of Chemical Thermodynamics
Volume: 134
Page Start: 175
Page End: 186
Abstract: 
The cross second virial coefficients and dilute gas shear viscosities, thermal conductivities, and binary diffusion coefficients of the systems (CH₄ + C₂H₆) and (N₂ + C₂H₆) were determined at temperatures from 90 K to 1200 K using statistical thermodynamics and the kinetic theory of molecular gases. The required intermolecular potential energy surfaces (PESs) forCH₄–C₂H₆ and N₂–C₂H₆ interactions are presented in this work, while the like-species interactions were modeled using PESs from our previous studies on the pure gases. All of these PESs are based on high-level quantum-chemical ab initio calculations and were fine-tuned to the most accurate experimental data available for the second virial and cross second virial coefficients. The agreement of the calculated values for all investigated thermophysical properties with the best experimental data is overall very satisfactory and confirms the high accuracy of the calculated values.
Organization Units (connected with the publication): Universität Rostock
ISSN: 00219614
Publisher DOI: 10.1016/j.jct.2019.03.002
Appears in Collections:Publications of the HSU Researchers (before HSU)

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