|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)|
Show full item record
checked on Nov 30, 2022
Items in openHSU are protected by copyright, with all rights reserved, unless otherwise indicated.