Hydration of Heavy Alkaline-Earth Cations Studied by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy.

ABSTRACT: The physicochemical properties of the three heaviest alkaline-earth cations, Sr²⁺, Ba²⁺, and Ra²⁺ in water have been studied by means of classical molecular dynamics (MD) simulations. A specific set of cation-water intermolecular potentials based on ab initio potential energy surfaces has been built on the basis of the hydrated ion concept. The polarizable and flexible model of water MCDHO2 was adopted. The theoretical-experimental comparison of structural, dynamical, energetic, and spectroscopical properties of Sr²⁺ and Ba²⁺ aqueous solutions is satisfactory, which supports the methodology developed. This good behavior allows a reasonable reliability for the predicted Ra²⁺ physicochemical data not experimentally determined

SUBMITTER: Pappalardo RR 

PROVIDER: S-EPMC8512670 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature