Publication: Cross Second Virial Coefficients and Dilute Gas Transport Properties of the Systems (CO₂ + C₂H₆) and (H₂S + C₂H₆) from Accurate Intermolecular Potential Energy Surfaces
cris.customurl | 14461 | |
cris.virtual.department | Thermodynamik | |
cris.virtual.departmentbrowse | Thermodynamik | |
cris.virtual.departmentbrowse | Thermodynamik | |
cris.virtual.departmentbrowse | Thermodynamik | |
cris.virtualsource.department | 96d8e6e1-6361-46c5-ae2c-a84605aadf12 | |
dc.contributor.author | Hellmann, Robert | |
dc.date.issued | 2020-03-12 | |
dc.description.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. | |
dc.description.version | NA | |
dc.identifier.doi | 10.1021/acs.jced.9b00212 | |
dc.identifier.issn | 1520-5134 | |
dc.identifier.issn | 0021-9568 | |
dc.identifier.scopus | 2-s2.0-85075153206 | |
dc.identifier.uri | https://openhsu.ub.hsu-hh.de/handle/10.24405/14461 | |
dc.language.iso | en | |
dc.relation.journal | Journal of chemical & engineering data | |
dc.relation.orgunit | Universität Rostock | |
dc.rights.accessRights | metadata only access | |
dc.title | Cross Second Virial Coefficients and Dilute Gas Transport Properties of the Systems (CO₂ + C₂H₆) and (H₂S + C₂H₆) from Accurate Intermolecular Potential Energy Surfaces | |
dc.type | Research article | |
dspace.entity.type | Publication | |
hsu.peerReviewed | ✅ | |
hsu.uniBibliography | Nein | |
oaire.citation.endPage | 979 | |
oaire.citation.issue | 3 | |
oaire.citation.startPage | 968 | |
oaire.citation.volume | 65 |