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dc.contributor.authorSpangberg, Daniel
dc.contributor.authorGuàrdia Manuel, Elvira
dc.contributor.authorMasia, Marco
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2012-09-04T13:44:45Z
dc.date.created2012-02-15
dc.date.issued2012-02-15
dc.identifier.citationSPANGBERG, D.; Guardia, E.; Masia, M. Aqueous halide potentials from force matching of Car-Parrinello data. "Computational and theoretical chemistry", 15 Febrer 2012, vol. 982, p. 58-65.
dc.identifier.issn2210-271X
dc.identifier.urihttp://hdl.handle.net/2117/16421
dc.description.abstractRecently many various research groups have devoted a huge effort to develop a realistic classical force field for ions in water. The parametrization techniques used could be gathered into two classes: (i) fit of the ab initio potential energy surface for clusters at gas phase, and (ii) fit of experimental properties. For both classes of force fields, a high level of accuracy has been achieved, which has led to important improvements in the modeling of ion–water systems. In this paper a new, complementary, approach is proposed to overcome the limitations and to get a deeper insight into the atomistic description of ion–water interactions. We use the recently developed force matching method to parametrize classical halide–water force fields for three different water models. Here we discuss both methodological issues and the level of agreement between the results obtained using this method to Car–Parrinello simulation results.
dc.format.extent8 p.
dc.language.isoeng
dc.publisherElsevier
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshWater
dc.subject.lcshHalides
dc.subject.otherAqueous solution
dc.subject.otherCar parrinello molecular dynamics
dc.subject.otherForce field
dc.subject.otherForcematching
dc.subject.otherHalide
dc.subject.otherWater
dc.titleAqueous halide potentials from force matching of Car-Parrinello data
dc.typeArticle
dc.subject.lemacAigua
dc.subject.lemacHalurs
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
dc.identifier.doi10.1016/j.comptc.2011.12.011
dc.relation.publisherversionhttp://www.sciencedirect.com/science/article/pii/S2210271X11006591
dc.rights.accessRestricted access - publisher's policy
drac.iddocument9842535
dc.description.versionPostprint (published version)
dc.date.lift10000-01-01
upcommons.citation.authorSPANGBERG, D.; Guardia, E.; Masia, M.
upcommons.citation.publishedtrue
upcommons.citation.publicationNameComputational and theoretical chemistry
upcommons.citation.volume982
upcommons.citation.startingPage58
upcommons.citation.endingPage65


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