Fick Diffusion Coefficient Matrix of a Quaternary Liquid Mixture by Molecular Dynamics

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dc.contributor.authorGuevara-Carrion, Gabriela
dc.contributor.authorFingerhut, Robin
dc.contributor.authorVrabec, Jadran
dc.date.accessioned2020-07-29T12:04:53Z
dc.date.available2020-07-29T12:04:53Z
dc.date.issued2020-03-23
dc.description.abstractFor the first time, the Fick diffusion coefficient matrix of a quaternary liquid mixture is sampled consistently by means of molecular dynamics simulation. The required phenomenological diffusion coefficient and thermodynamic factor matrices of the mixture water + methanol + ethanol + 2-propanol are determined following the Green–Kubo formalism and Kirkwood–Buff theory. Further, a system size correction methodology for the Fick diffusion coefficient of multicomponent mixtures is proposed. Ten compositions are studied under ambient conditions and validated by analyzing the ternary limits of the quaternary Fick diffusion matrix. Because of complex intermolecular interactions due to the presence of hydrogen bonding, the elements of the Fick diffusion coefficient matrix exhibit a significant composition dependence. The magnitude of several cross coefficients indicates important coupling effects mainly affecting the diffusive flux of water. These effects are explained in the light of the structural information given by the radial distribution functions of the mixture. This work that solely rests on molecular dynamics simulation techniques to predict the Fick diffusion coefficient matrix of quaternary mixtures is expected to be a significant step forward for the understanding of multicomponent diffusion.en
dc.description.sponsorshipDFG, 84292822, TRR 75: Tropfendynamische Prozesse unter extremen Umgebungsbedingungenen
dc.identifier.eissn1520-5207
dc.identifier.issn1520-6106
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/11541
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-10426
dc.language.isoenen
dc.relation.ispartof10.14279/depositonce-17521
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subject.ddc541 Physikalische Chemiede
dc.subject.othermolecular dynamicsen
dc.subject.othersimulationen
dc.subject.otherFick diffusionen
dc.subject.otherquaternary liquiden
dc.subject.otherGreen–Kubo formalismen
dc.subject.otherKirkwood–Buff theoryen
dc.titleFick Diffusion Coefficient Matrix of a Quaternary Liquid Mixture by Molecular Dynamicsen
dc.typeArticleen
dc.type.versionacceptedVersionen
dcterms.bibliographicCitation.doi10.1021/acs.jpcb.0c01625en
dcterms.bibliographicCitation.issue22en
dcterms.bibliographicCitation.journaltitleJournal of Physical Chemistry Ben
dcterms.bibliographicCitation.originalpublishernameAmerican Chemical Society (ACS)en
dcterms.bibliographicCitation.originalpublisherplaceWashington, DCen
dcterms.bibliographicCitation.pageend4535en
dcterms.bibliographicCitation.pagestart4527en
dcterms.bibliographicCitation.volume124en
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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