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dc.contributor.authorMüller, Erich A.
dc.contributor.authorErvik, Åsmund
dc.contributor.authorMejìa, Andrès
dc.date.accessioned2022-07-25T08:12:19Z
dc.date.available2022-07-25T08:12:19Z
dc.date.created2021-06-21T16:19:32Z
dc.date.issued2021
dc.identifier.citationLiving Journal of Computational Molecular Science (LiveCoMS). 2021, 2 (1), .en_US
dc.identifier.issn2575-6524
dc.identifier.urihttps://hdl.handle.net/11250/3008112
dc.description.abstractMolecular simulation is ideally suited to explore and describe the behavior of inhomogeneous fluid mixtures as it allows a unique perspective into the physics at the scale relevant to interfacial properties, filling the gaps between experimental determinations and theoretical predictions. Although rather common, Molecular dynamics and Monte Carlo schemes are employed, the technical implementation and the post-processing of the results are more challenging than for homogeneous fluids due to the spatial dependence of the interfacial properties. This work is devoted to describing and recommending methods for molecular-simulation computation of the most important interfacial properties of pure fluids and fluid mixtures, i.e., interfacial concentration of species, the interfacial thickness, the surface activity or adsorption of species, superficial enthalpy and entropy, wetting between phases and the interfacial or surface tension on planar interfaces. A detailed description is given of the steps required to perform classical molecular simulations including setting up of the initial configuration, choice of cell dimensions, thermodynamic conditions and ensemble, selection of the force field, simulation length, etc. and a discussion of the required post-processing steps in order to obtain interfacial properties. Additionally, general background and description of the expected results of interfacial fluid properties are provided, and step-by-step examples are included for the case of interfacial properties of pure fluids (carbon dioxide, decane) and mixtures (carbon dioxide + decane).en_US
dc.language.isoengen_US
dc.publisherUniversity of Colorado Boulderen_US
dc.rightsNavngivelse 4.0 Internasjonal*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/deed.no*
dc.titleA guide to computing interfacial properties of fluids from molecular simulationsen_US
dc.title.alternativeA guide to computing interfacial properties of fluids from molecular simulationsen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionpublishedVersionen_US
dc.source.pagenumber27en_US
dc.source.volume2en_US
dc.source.journalLiving Journal of Computational Molecular Science (LiveCoMS)en_US
dc.source.issue1en_US
dc.identifier.doi10.33011/livecoms.2.1.21385
dc.identifier.cristin1917442
dc.relation.projectNorges forskningsråd: 254813en_US
cristin.ispublishedtrue
cristin.fulltextoriginal
cristin.qualitycode1


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