Publication:
Thermodynamic properties of argon from Monte Carlo simulations using ab initio potentials

cris.virtual.departmentThermodynamik
cris.virtual.departmentThermodynamik
cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.departmentbrowseThermodynamik
cris.virtual.departmentbrowseThermodynamik
cris.virtual.departmentbrowseThermodynamik
cris.virtual.departmentbrowseThermodynamik
cris.virtualsource.department96d8e6e1-6361-46c5-ae2c-a84605aadf12
cris.virtualsource.departmentf52145ee-13bc-4c6e-b5fd-d59dcd5c9ec1
cris.virtualsource.department#PLACEHOLDER_PARENT_METADATA_VALUE#
dc.contributor.authorStröker, Philipp
dc.contributor.authorHellmann, Robert
dc.contributor.authorMeier, Karsten
dc.date.issued2022-06
dc.description.abstractTen different thermodynamic properties of the noble gas argon in the liquid and supercritical regions were obtained from semiclassical Monte Carlo simulations in the isothermal-isobaric ensemble using ab initio potentials for the two-body and nonadditive three-body interactions. Our results for the density and speed of sound agree with the most accurate experimental data for argon almost within the uncertainty of these data, a level of agreement unprecedented for many-particle simulations. This demonstrates the high predictive but yet unexploited power of ab initio potentials in the field of molecular modeling and simulation for thermodynamic properties of fluids.
dc.description.versionNA
dc.identifier.doi10.1103/PhysRevE.105.064129
dc.identifier.issn2470-0045
dc.identifier.issn2470-0053
dc.identifier.pmid35854585
dc.identifier.scopus2-s2.0-85133374033
dc.identifier.urihttps://openhsu.ub.hsu-hh.de/handle/10.24405/14446
dc.language.isoen
dc.relation.journalPhysical review. E, Statistical, nonlinear, and soft matter physics
dc.relation.orgunitThermodynamik
dc.rights.accessRightsmetadata only access
dc.titleThermodynamic properties of argon from Monte Carlo simulations using ab initio potentials
dc.typeResearch article
dspace.entity.typePublication
hsu.peerReviewed
hsu.uniBibliography
oaire.citation.endPage8
oaire.citation.issue6
oaire.citation.startPage1
oaire.citation.volume105
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