Title: Cross Second Virial Coefficients and Dilute Gas Transport Properties of the (CH₄ + C₃H₈) and (CO₂ + C₃H₈) Systems from Accurate Intermolecular Potential Energy Surfaces
Authors: Hellmann, Robert 
Language: eng
Issue Date: 11-Jan-2018
Document Type: Article
Journal / Series / Working Paper (HSU): Journal of chemical & engineering data
Volume: 63
Issue: 1
Page Start: 246
Page End: 257
Accurate values for the cross second virial coefficients and dilute gas shear viscosities, thermal conductivities, and binary diffusion coefficients of the (CH₄ + C₃H₈) and (CO₂ + C₃H₈) systems were determined at temperatures from (150 to 1200) K using state-of-the-art computational approaches. The cross second virial coefficients were calculated semiclassically using the Mayer-sampling Monte Carlo method, while the transport properties were computed by means of the classical trajectory approach in conjunction with the kinetic theory of molecular gases. The required intermolecular potential energy surfaces (PESs) for the CH₄ + C₃H₈ and CO₂ + C₃H₈ interactions are reported in this work, whereas those for the CH₄-CH₄, CO₂-CO₂, and C₃H₈-C₃H₈ interactions were taken from our previous work on the pure gases. All PESs are based on high-level quantum-chemical ab initio calculations and were fine-tuned to the best experimental data for the second virial and cross second virial coefficients. Overall, the agreement of the calculated thermophysical property values with the few available experimental data is satisfactory.
Organization Units (connected with the publication): Universität Rostock
ISSN: 00219568
Publisher DOI: 10.1021/acs.jced.7b00886
Appears in Collections:6 - Bibliographic Data - Publications of the HSU Researchers (before HSU)

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