Cross Second Virial Coefficients and Dilute Gas Transport Properties of the Systems (CO₂ + C₂H₆) and (H₂S + C₂H₆) from Accurate Intermolecular Potential Energy Surfaces
Publication date
2020-03-12
Document type
Research article
Author
Organisational unit
Universität Rostock
Scopus ID
Series or journal
Journal of chemical & engineering data
Periodical volume
65
Periodical issue
3
First page
968
Last page
979
Peer-reviewed
✅
Part of the university bibliography
Nein
Abstract
The cross second virial coefficients and dilute gas shear viscosities, thermal conductivities, and binary diffusion coefficients of the systems (CO₂ + C₂H₆) and (H₂S + C₂H₆) were determined with high accuracy at temperatures from (150 to 1200) K by means of statistical thermodynamics and the kinetic theory of polyatomic gases. The required intermolecular potential energy surfaces (PESs) for the CO₂-C₂H₆ and H₂S-C₂H₆ interactions are presented here, while the like-species interactions were modeled employing PESs developed previously as part of our studies on the pure gases. All PESs are based on high-level quantum-chemical ab initio computations and are represented analytically by site-site potential functions. The agreement between the calculated values for the investigated mixture properties and the few reliable experimental data is very satisfactory.
Version
Not applicable (or unknown)
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Metadata only access