ms2: A molecular simulation tool for thermodynamic properties, release 4.0

dc.contributor.authorFingerhut, Robin
dc.contributor.authorGuevara-Carrion, Gabriela
dc.contributor.authorNitzke, Isabel
dc.contributor.authorSaric, Denis
dc.contributor.authorMarx, Joshua
dc.contributor.authorLangenbach, Kai
dc.contributor.authorProkopev, Sergei
dc.contributor.authorCelný, David
dc.contributor.authorBernreuther, Martin
dc.contributor.authorStephan, Simon
dc.contributor.authorKohns, Maximilian
dc.contributor.authorHasse, Hans
dc.contributor.authorVrabec, Jadran
dc.date.accessioned2021-03-31T13:12:06Z
dc.date.available2021-03-31T13:12:06Z
dc.date.issued2021-01-30
dc.description.abstractA new version release (4.0) of the molecular simulation tool ms2 (Deublein et al. 2011; Glass et al. 2014; Rutkai et al. 2017) is presented. Version 4.0 of ms2 features two additional potential functions to address the repulsive and dispersive interactions in a more versatile way, i.e. the Mie potential and the Tang–Toennies potential. This version further introduces Kirkwood–Buff integrals based on radial distribution functions, which allow the sampling of the thermodynamic factor of mixtures with up to four components, orientational distribution functions to elucidate mutual configurations of neighboring molecules, thermal diffusion coefficients of binary mixtures for heat, mass as well as coupled heat and mass transport, Einstein relations to sample transport properties with an alternative to the Green–Kubo formalism, dielectric constant of non-polarizable fluid models, vapor–liquid equilibria relying on the second virial coefficient and cluster criteria to identify nucleation.en
dc.description.sponsorshipBMBF, 01IH16008, TaLPas: Task-basierte Lastverteilung und Auto-Tuning in der Partikelsimulationen
dc.identifier.eissn1879-2944
dc.identifier.issn0010-4655
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/12917
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-11718
dc.language.isoenen
dc.relation.ispartof10.14279/depositonce-17521
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/en
dc.subject.ddc620 Ingenieurwissenschaften und zugeordnete Tätigkeitende
dc.subject.othermolecular simulationen
dc.subject.othermolecular dynamicsen
dc.subject.otherMonte Carloen
dc.titlems2: A molecular simulation tool for thermodynamic properties, release 4.0en
dc.typeArticleen
dc.type.versionpublishedVersionen
dcterms.bibliographicCitation.articlenumber107860en
dcterms.bibliographicCitation.doi10.1016/j.cpc.2021.107860en
dcterms.bibliographicCitation.journaltitleComputer Physics Communicationsen
dcterms.bibliographicCitation.originalpublishernameElsevieren
dcterms.bibliographicCitation.originalpublisherplaceAmsterdamen
dcterms.bibliographicCitation.volume262en
tub.accessrights.dnbfreeen
tub.affiliationFak. 3 Prozesswissenschaften::Inst. Prozess- und Verfahrenstechnik::FG Thermodynamik und Thermische Verfahrenstechnikde
tub.affiliation.facultyFak. 3 Prozesswissenschaftende
tub.affiliation.groupFG Thermodynamik und Thermische Verfahrenstechnikde
tub.affiliation.instituteInst. Prozess- und Verfahrenstechnikde
tub.publisher.universityorinstitutionTechnische Universität Berlinen

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