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Aqueous halide potentials from force matching of Car-Parrinello data
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
2012 (English)In: Computational and Theoretical Chemistry, ISSN 2210-271X, Vol. 982, 58-65 p.Article in journal (Refereed) Published
Abstract [en]

Recently 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.

Place, publisher, year, edition, pages
2012. Vol. 982, 58-65 p.
Keyword [en]
Water, Aqueous solution, Halide, Forcematching, Car parrinello molecular dynamics, Force field
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-174789DOI: 10.1016/j.comptc.2011.12.011ISI: 000303098000010OAI: oai:DiVA.org:uu-174789DiVA: diva2:529054
Available from: 2012-05-29 Created: 2012-05-28 Last updated: 2012-05-29Bibliographically approved

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