Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field
An accurate representation of ion solvation in aqueous solution is critical for meaningful computer simulations of a broad range of physical and biological processes. Polarizable models based on classical Drude oscillators are introduced and parametrized for a large set of monatomic ions including c...
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Veröffentlicht in: | Journal of chemical theory and computation 2010-03, Vol.6 (3), p.774-786 |
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Hauptverfasser: | , , , , , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | An accurate representation of ion solvation in aqueous solution is critical for meaningful computer simulations of a broad range of physical and biological processes. Polarizable models based on classical Drude oscillators are introduced and parametrized for a large set of monatomic ions including cations of the alkali metals (Li+, Na+, K+, Rb+, and Cs+) and alkaline earth elements (Mg2+, Ca2+, Sr2+, and Ba2+) along with Zn2+ and halide anions (F−, Cl−, Br−, and I−). The models are parametrized, in conjunction with the polarizable SWM4-NDP water model [Lamoureux et al. Chem. Phys. Lett. 2006, 418, 245], to be consistent with a wide assortment of experimentally measured aqueous bulk thermodynamic properties and the energetics of small ion−water clusters. Structural and dynamic properties of the resulting ion models in aqueous solutions at infinite dilution are presented. |
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ISSN: | 1549-9618 1549-9626 |
DOI: | 10.1021/ct900576a |