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.customurl14461
cris.virtual.departmentThermodynamik
cris.virtual.departmentbrowseThermodynamik
cris.virtual.departmentbrowseThermodynamik
cris.virtual.departmentbrowseThermodynamik
cris.virtualsource.department96d8e6e1-6361-46c5-ae2c-a84605aadf12
dc.contributor.authorHellmann, Robert
dc.date.issued2020-03-12
dc.description.abstractThe 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.versionNA
dc.identifier.doi10.1021/acs.jced.9b00212
dc.identifier.issn1520-5134
dc.identifier.issn0021-9568
dc.identifier.scopus2-s2.0-85075153206
dc.identifier.urihttps://openhsu.ub.hsu-hh.de/handle/10.24405/14461
dc.language.isoen
dc.relation.journalJournal of chemical & engineering data
dc.relation.orgunitUniversität Rostock
dc.rights.accessRightsmetadata only access
dc.titleCross Second Virial Coefficients and Dilute Gas Transport Properties of the Systems (CO₂ + C₂H₆) and (H₂S + C₂H₆) from Accurate Intermolecular Potential Energy Surfaces
dc.typeResearch article
dspace.entity.typePublication
hsu.peerReviewed
hsu.uniBibliographyNein
oaire.citation.endPage979
oaire.citation.issue3
oaire.citation.startPage968
oaire.citation.volume65
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