Title: | Cross Second Virial Coefficients and Dilute Gas Transport Properties of the Systems (CO₂ + C₂H₆) and (H₂S + C₂H₆) from Accurate Intermolecular Potential Energy Surfaces | Authors: | Hellmann, Robert | Language: | eng | Issue Date: | 12-Mar-2020 | Document Type: | Article | Journal / Series / Working Paper (HSU): | Journal of chemical & engineering data | Volume: | 65 | Issue: | 3 | Page Start: | 968 | Page End: | 979 | 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. |
Organization Units (connected with the publication): | Universität Rostock | ISSN: | 00219568 | Publisher DOI: | 10.1021/acs.jced.9b00212 |
Appears in Collections: | 6 - Bibliographic Data - Publications of the HSU Researchers (before HSU) |
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