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dc.contributor.authorDi Remigio, Roberto
dc.contributor.authorMozgawa, Krzysztof
dc.contributor.authorCao, Hui
dc.contributor.authorWeijo, Ville
dc.contributor.authorFrediani, Luca
dc.date.accessioned2017-01-02T13:43:40Z
dc.date.available2017-01-02T13:43:40Z
dc.date.issued2016-03-22
dc.description.abstractWe present an extension of the Polarizable Continuum Model (PCM) to simulate solvent effects at diffuse interfaces with spherical symmetry, such as nanodroplets and micelles. We derive the form of the Green’s function for a spatially varying dielectric permittivity with spherical symmetry and exploit the integral equation formalism of the PCM for general dielectric environments to recast the solvation problem into a continuum solvation framework. This allows the investigation of the solvation of ions and molecules in nonuniform dielectric environments, such as liquid droplets, micelles or membranes, while maintaining the computationally appealing characteristics of continuum solvation models. We describe in detail our implementation, both for the calculation of the Green’s function and for its subsequent use in the PCM electrostatic problem. The model is then applied on a few test systems, mainly to analyze the effect of interface curvature on solvation energetics.en_US
dc.identifier.citationJournal of Chemical Physics 2016, 144:124103en_US
dc.identifier.cristinIDFRIDAID 1347850
dc.identifier.doi10.1063/1.4943782
dc.identifier.issn1089-7690
dc.identifier.issn0021-9606
dc.identifier.urihttps://hdl.handle.net/10037/10067
dc.identifier.urnURN:NBN:no-uit_munin_9230
dc.language.isoengen_US
dc.publisherAIP Publishingen_US
dc.relation.projectIDNotur/NorStore: NN4654Ken_US
dc.relation.projectIDNorges forskningsråd: 179568en_US
dc.rights.accessRightsopenAccessen_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.titleA polarizable continuum model for molecules at spherical diffuse interfacesen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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