Thermodynamic factor of quaternary mixtures from Kirkwood–Buff integration

dc.contributor.authorFingerhut, Robin
dc.contributor.authorHerres, Gerhard
dc.contributor.authorVrabec, Jadran
dc.date.accessioned2019-10-17T15:30:36Z
dc.date.available2019-10-17T15:30:36Z
dc.date.issued2019-07-22
dc.description.abstractExpressions for the thermodynamic factor matrix Γ of quaternary mixtures are derived in terms of Kirkwood–Buff integrals and implemented into the massively parallel simulation tool ms2. To assess these expressions, a liquid-like supercritical quaternary Lennard–Jones mixture is sampled throughout its entire composition range, employing molecular dynamics in the canonical ensemble. Good agreement is found between numerical chemical potential derivatives and the results from the present Kirkwood–Buff integral expressions. Moreover, the limits of the thermodynamic factor matrix for pure, binary and ternary subsystems are discussed.en
dc.description.sponsorshipBMBF, 01IH16008E, Verbundprojekt: TaLPas - Task-basierte Lastverteilung und Auto-Tuning in der Partikelsimulationen
dc.identifier.eissn1362-3028
dc.identifier.issn0026-8976
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/10132
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-9121
dc.language.isoenen
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subject.ddc541 Physikalische Chemiede
dc.subject.otherKirkwood-Buff integrationen
dc.subject.otherthermodynamic factoren
dc.subject.otherquaternary mixtureen
dc.subject.otherLennard-Jonesen
dc.subject.othermolecular dynamicsen
dc.titleThermodynamic factor of quaternary mixtures from Kirkwood–Buff integrationen
dc.typeArticleen
dc.type.versionacceptedVersionen
dcterms.bibliographicCitation.doi10.1080/00268976.2019.1643046en
dcterms.bibliographicCitation.journaltitleMolecular Physicsen
dcterms.bibliographicCitation.originalpublishernameTaylor & Francisen
dcterms.bibliographicCitation.originalpublisherplaceLondonen
tub.accessrights.dnbdomain*
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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