Quantum chemical investigation of the effect of alkali metal ions on the dynamic structure of water in aqueous solutions.

ABSTRACT: We report quantum chemical molecular dynamics (MD) simulations based on the density-functional tight-binding (DFTB) method to investigate the effect of K⁺, Na⁺, and Mg²⁺ ions in aqueous solutions on the static and dynamic structure of bulk water at room temperature and with various concentrations. The DFTB/MD simulations were validated for the description of ion solvation in aqueous ionic solutions by comparing static pair distribution functions (PDFs) as well as the cation solvation shell between experimental and available ab initio DFT data. The effect of the cations on the water structure, as well as relative differences between K⁺, Na⁺, and Mg²⁺ cations, were analyzed in terms of atomically resolved PDFs as well a

SUBMITTER: Khanal R 

PROVIDER: S-EPMC9480497 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature