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Modeling multibody effects in ionic solutions with a concentration dependent dielectric permittivity
2006 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 96, no 14, 147801- p.Article in journal (Refereed) Published
Abstract [en]

We report a new strategy to parametrize effective ion-ion potentials for implicit solvent simulations of charged systems. The effective potential includes a pair term and a Coulomb term that by means of a concentration dependent dielectric permittivity takes into account multibody effects. We demonstrate that this approach allows us to accurately reproduce the solution osmotic properties and the ion coordination up to concentrations of 2.8 M aqueous NaCl.

Place, publisher, year, edition, pages
2006. Vol. 96, no 14, 147801- p.
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Condensed Matter Physics
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URN: urn:nbn:se:kth:diva-83075DOI: 10.1103/PhysRevLett.96.147801ISI: 000236797200071PubMedID: 16712122OAI: oai:DiVA.org:kth-83075DiVA: diva2:498664
Note
QC 20120307Available from: 2012-02-12 Created: 2012-02-12 Last updated: 2017-12-07Bibliographically approved

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Hess, Berk

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