DC Field | Value | Language |
---|---|---|
dc.contributor.author | Hellmann, Robert | - |
dc.date.accessioned | 2022-09-26T09:39:24Z | - |
dc.date.available | 2022-09-26T09:39:24Z | - |
dc.date.issued | 2020-08-13 | - |
dc.identifier.issn | 0021-9568 | - |
dc.identifier.issn | 1520-5134 | - |
dc.description.abstract | The cross second virial coefficients and dilute gas binary diffusion coefficients of water (H2O) in oxygen (O2) and air were predicted with high accuracy for temperatures up to 2000 K using statistical thermodynamics and the kinetic theory of polyatomic gases. For this purpose, we developed a new H2O-O2 intermolecular potential energy surface, which is based on high-level quantum-chemical ab initio calculations and represented analytically as a site-site potential function. To determine the cross second virial coefficient and the dilute gas binary diffusion coefficient of the (H2O + air) system, we combined the calculated values for the (H2O + O2) system with available first-principles results from the literature for the systems (H2O + N2), (H2O + Ar), and (H2O + CO2). The calculated property values for both systems agree satisfactorily with experimental data and form the sole basis of new reference correlations, which we provide here as well. | - |
dc.description.sponsorship | Thermodynamik | - |
dc.language.iso | eng | - |
dc.relation.ispartof | Journal of chemical & engineering data | - |
dc.title | Reference Values for the Cross Second Virial Coefficients and Dilute Gas Binary Diffusion Coefficients of the Systems (H₂O + O₂) and (H₂O + Air) from First Principles | - |
dc.type | Article | - |
dc.identifier.doi | 10.1021/acs.jced.0c00465 | - |
dc.identifier.scopus | 2-s2.0-85088595967 | - |
dcterms.bibliographicCitation.volume | 65 | - |
dcterms.bibliographicCitation.issue | 8 | - |
dcterms.bibliographicCitation.pagestart | 4130 | - |
dcterms.bibliographicCitation.pageend | 4141 | - |
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: | 3 - Publication references (without fulltext) |
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