Publication: Cross Second Virial Coefficients of the H₂O-H₂S and H₂O-SO₂ Systems from First Principles
cris.customurl | 15269 | |
cris.virtual.department | Thermodynamik | |
cris.virtual.departmentbrowse | Thermodynamik | |
cris.virtual.departmentbrowse | Thermodynamik | |
cris.virtual.departmentbrowse | Thermodynamik | |
cris.virtualsource.department | 96d8e6e1-6361-46c5-ae2c-a84605aadf12 | |
dc.contributor.author | Hellmann, Robert | |
dc.date.issued | 2023-01-12 | |
dc.description.abstract | The cross second virial coefficients B₁₂ for the interactions of water (H₂O) with hydrogen sulfide (H₂S) and of water with sulfur dioxide (SO₂) were determined at temperatures from 200 to 2000 K employing new intermolecular potential energy surfaces (PESs) for the H₂O-H₂S and H₂O-SO₂ molecule pairs. The PESs were fitted to interaction energies calculated for more than 50 000 configurations of each molecule pair using quantum-chemical ab initio methods up to coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] with consideration of relativistic effects. The B₁₂ values were extracted from the PESs both classically and semiclassically using the Mayer-sampling Monte Carlo scheme. In addition, accurate correlations of the final B₁₂ values were used to derive the dilute gas cross isothermal Joule-Thomson coefficients, ϕ₁₂ = B₁₂ - T(dB₁₂/dT). For both investigated systems, Wormald provided the only experimentally based B₁₂ and ϕ₁₂ values available in the literature. While his B₁₂ values, which he obtained from the ϕ₁₂ data with the aid of model potentials, are not in satisfying agreement with the present B₁₂ values, his ϕ₁₂ data, after a reanalysis using more accurate pure-component ϕ values, agree very well with the calculated ϕ₁₂ values of this work. | |
dc.description.version | NA | |
dc.identifier.doi | 10.1021/acs.jced.2c00669 | |
dc.identifier.eissn | 1520-5134 | |
dc.identifier.issn | 0021-9568 | |
dc.identifier.scopus | 2-s2.0-85144386810 | |
dc.identifier.uri | https://openhsu.ub.hsu-hh.de/handle/10.24405/15269 | |
dc.language.iso | en | |
dc.relation.journal | Journal of Chemical and Engineering Data | |
dc.relation.orgunit | Thermodynamik | |
dc.rights.accessRights | metadata only access | |
dc.title | Cross Second Virial Coefficients of the H₂O-H₂S and H₂O-SO₂ Systems from First Principles | |
dc.type | Research article | |
dspace.entity.type | Publication | |
hsu.peerReviewed | ✅ | |
hsu.uniBibliography | ✅ | |
oaire.citation.endPage | 117 | |
oaire.citation.issue | 1 | |
oaire.citation.startPage | 108 | |
oaire.citation.volume | 68 |