| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hellmann, Robert | - |
| dc.date.accessioned | 2022-09-30T09:26:25Z | - |
| dc.date.available | 2022-09-30T09:26:25Z | - |
| dc.date.issued | 2018-02-08 | - |
| dc.identifier.issn | 0021-9568 | - |
| dc.identifier.issn | 1520-5134 | - |
| dc.description.abstract | The second virial coefficient and the dilute gas shear viscosity, thermal conductivity, and self-diffusion coefficient of ethane (C2H6, R-170) were determined with high accuracy at temperatures from (90 to 1200) K using advanced computational approaches. The second virial coefficient was calculated semiclassically by means of the Mayer-sampling Monte Carlo technique, while the transport properties were obtained using the classical kinetic theory of polyatomic gases. The required intermolecular potential energy surface was developed as part of this work. It is based on high-level quantum-chemical ab initio calculations and was fine-tuned to reliable experimental data for the second virial coefficient. The computed thermophysical property values are in excellent agreement with the best available experimental data and are recommended as reference values. Correlations based entirely on the calculated values are proposed for practical applications in the low-density gas phase. | - |
| dc.description.sponsorship | Universität Rostock | - |
| dc.language.iso | eng | - |
| dc.relation.ispartof | Journal of chemical & engineering data | - |
| dc.title | Reference Values for the Second Virial Coefficient and Three Dilute Gas Transport Properties of Ethane from a State-of-the-Art Intermolecular Potential Energy Surface | - |
| dc.type | Article | - |
| dc.identifier.doi | 10.1021/acs.jced.7b01069 | - |
| dc.identifier.scopus | 2-s2.0-85042046446 | - |
| dcterms.bibliographicCitation.volume | 63 | - |
| dcterms.bibliographicCitation.issue | 2 | - |
| dcterms.bibliographicCitation.pagestart | 470 | - |
| dcterms.bibliographicCitation.pageend | 481 | - |
| local.submission.type | only-metadata | - |
| dc.type.article | Scientific Article | - |
| hsu.peerReviewed | ✅ | - |
| item.grantfulltext | none | - |
| item.languageiso639-1 | en | - |
| item.fulltext_s | No Fulltext | - |
| item.openairetype | Article | - |
| 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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