DC Field | Value | Language |
---|---|---|
dc.contributor.author | Crusius, Johann-Philipp | - |
dc.contributor.author | Hellmann, Robert | - |
dc.contributor.author | Castro-Palacio, Juan Carlos | - |
dc.contributor.author | Vesovic, Velisa | - |
dc.date.accessioned | 2022-10-04T07:23:21Z | - |
dc.date.available | 2022-10-04T07:23:21Z | - |
dc.date.issued | 2018-06-07 | - |
dc.identifier.issn | 1089-7690 | - |
dc.identifier.issn | 0021-9606 | - |
dc.description.abstract | A four-dimensional potential energy surface (PES) for the interaction between a rigid carbon dioxide molecule and a rigid nitrogen molecule was constructed based on quantum-chemical ab initio calculations up to the coupled-cluster level with single, double, and perturbative triple excitations. Interaction energies for a total of 1893 points on the PES were calculated using the counterpoise-corrected supermolecular approach and basis sets of up to quintuple-zeta quality with bond functions. The interaction energies were extrapolated to the complete basis set limit, and an analytical site-site potential function with seven sites for carbon dioxide and five sites for nitrogen was fitted to the interaction energies. The CO₂-N₂ cross second virial coefficient as well as the dilute gas shear viscosity, thermal conductivity, and binary diffusion coefficient of CO₂-N₂ mixtures were calculated for temperatures up to 2000 K to validate the PES and to provide reliable reference values for these important properties. The calculated values are in very good agreement with the best experimental data. | - |
dc.description.sponsorship | Universität Rostock | - |
dc.language.iso | eng | - |
dc.relation.ispartof | The journal of chemical physics : JCP | - |
dc.title | Ab initio intermolecular potential energy surface for the CO₂-N₂ system and related thermophysical properties | - |
dc.type | Article | - |
dc.identifier.doi | 10.1063/1.5034347 | - |
dc.identifier.pmid | 29884042 | - |
dc.identifier.scopus | 2-s2.0-85048408680 | - |
dcterms.bibliographicCitation.volume | 148 | - |
dcterms.bibliographicCitation.issue | 21 | - |
local.submission.type | only-metadata | - |
dc.type.article | Scientific Article | - |
hsu.peerReviewed | ✅ | - |
item.languageiso639-1 | en | - |
item.fulltext_s | No Fulltext | - |
item.openairetype | Article | - |
item.grantfulltext | none | - |
item.fulltext | No Fulltext | - |
crisitem.author.dept | Thermodynamik | - |
crisitem.author.parentorg | Fakultät für Maschinenbau und Bauingenieurwesen | - |
Appears in Collections: | 6 - Publication references (without fulltext) of your publications before HSU |
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