Publication:
First-Principles Calculation of the Cross Second Virial Coefficient and the Dilute Gas Shear Viscosity, Thermal Conductivity, and Binary Diffusion Coefficient of the (H₂O + N₂) System

cris.customurl14464
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.issued2019-12-12
dc.description.abstractThe cross second virial coefficient and the low-density shear viscosity, thermal conductivity, and binary diffusion coefficient of mixtures of water (H₂O) with nitrogen (N₂) were obtained at temperatures of up to 2000 K with high accuracy employing statistical thermodynamics and the kinetic theory of polyatomic gases, respectively. The required intermolecular potential energy surface (PES) describing H₂O-N₂ interactions is presented in this work, while existing PESs from the literature were used to model H2O-H2O and N₂-N₂ interactions. All of the applied PESs are based on high-level quantum-chemical ab initio calculations. The values predicted for the investigated thermophysical properties agree satisfactorily with the existing experimental data and are probably the most accurate estimates currently available. Practical correlations of the cross second virial coefficient and the low-density binary diffusion coefficient, which are based exclusively on the calculated values, are also provided.
dc.description.versionNA
dc.identifier.doi10.1021/acs.jced.9b00822
dc.identifier.issn1520-5134
dc.identifier.issn0021-9568
dc.identifier.scopus2-s2.0-85075140752
dc.identifier.urihttps://openhsu.ub.hsu-hh.de/handle/10.24405/14464
dc.language.isoen
dc.relation.journalJournal of chemical & engineering data
dc.relation.orgunitUniversität Rostock
dc.rights.accessRightsmetadata only access
dc.titleFirst-Principles Calculation of the Cross Second Virial Coefficient and the Dilute Gas Shear Viscosity, Thermal Conductivity, and Binary Diffusion Coefficient of the (H₂O + N₂) System
dc.typeResearch article
dspace.entity.typePublication
hsu.peerReviewed
hsu.uniBibliographyNein
oaire.citation.endPage5973
oaire.citation.issue12
oaire.citation.startPage5959
oaire.citation.volume64
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