Publication:
Cross Second Virial Coefficients of the H₂O-H₂S and H₂O-SO₂ Systems from First Principles

cris.customurl15269
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.issued2023-01-12
dc.description.abstractThe 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.versionNA
dc.identifier.doi10.1021/acs.jced.2c00669
dc.identifier.eissn1520-5134
dc.identifier.issn0021-9568
dc.identifier.scopus2-s2.0-85144386810
dc.identifier.urihttps://openhsu.ub.hsu-hh.de/handle/10.24405/15269
dc.language.isoen
dc.relation.journalJournal of Chemical and Engineering Data
dc.relation.orgunitThermodynamik
dc.rights.accessRightsmetadata only access
dc.titleCross Second Virial Coefficients of the H₂O-H₂S and H₂O-SO₂ Systems from First Principles
dc.typeResearch article
dspace.entity.typePublication
hsu.peerReviewed
hsu.uniBibliography
oaire.citation.endPage117
oaire.citation.issue1
oaire.citation.startPage108
oaire.citation.volume68
Files