Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

Abstract

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.