Molecular Modeling and Simulation: Force Field Development, Evaporation Processes and Thermophysical Properties of Mixtures

dc.contributor.authorJanzen, Tatjana
dc.contributor.authorFingerhut, Robin
dc.contributor.authorHeinen, Matthias
dc.contributor.authorKöster, Andreas
dc.contributor.authorMuñoz-Muñoz, Y. Mauricio
dc.contributor.authorVrabec, Jadran
dc.date.accessioned2020-04-27T15:47:00Z
dc.date.available2020-04-27T15:47:00Z
dc.date.issued2019-06-08
dc.description.abstractTo gain physical insight into the behavior of fluids on a microscopic level as well as to broaden the data base for thermophysical properties especially for mixtures, molecular modeling and simulation is utilized in this work. Various methods and applications are discussed, including a procedure for the development of new force field models. The evaporation of liquid nitrogen into a supercritical hydrogen atmosphere is presented as an example for large scale molecular dynamics simulation. System-size dependence and scaling behavior are discussed in the context of Kirkwood-Buff integration. Further, results for thermophysical mixture properties are presented, i.e. the Henry’s law constant of aqueous systems and diffusion coefficients of a ternary mixture.en
dc.identifier.isbn978-3-030-13325-2
dc.identifier.isbn978-3-030-13324-5
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/11030
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-9918
dc.language.isoenen
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subject.ddc541 Physikalische Chemiede
dc.subject.othermolecular dynamicsen
dc.subject.othermolecular modelingen
dc.subject.othersimulationen
dc.subject.otherfluiden
dc.subject.otherHenry’s lawen
dc.subject.otherKirkwood-Buff integrationen
dc.titleMolecular Modeling and Simulation: Force Field Development, Evaporation Processes and Thermophysical Properties of Mixturesen
dc.typeConference Objecten
dc.type.versionacceptedVersionen
dcterms.bibliographicCitation.doi10.1007/978-3-030-13325-2_29en
dcterms.bibliographicCitation.editorNagel, Wolfgang E.
dcterms.bibliographicCitation.editorKröner, Dietmar H.
dcterms.bibliographicCitation.editorResch, Michael M.
dcterms.bibliographicCitation.originalpublishernameSpringeren
dcterms.bibliographicCitation.originalpublisherplaceChamen
dcterms.bibliographicCitation.pageend474en
dcterms.bibliographicCitation.pagestart457en
dcterms.bibliographicCitation.proceedingstitleHigh Performance Computing in Science and Engineering ' 18en
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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