Density functional theory based molecular dynamics study of solution composition effects on the solvation shell of metal ions

Abstract

We present an ab initio molecular dynamics study of the alkali metal ions Li⁺, Na⁺, K⁺ and Cs⁺, and of the alkaline earth metal ions Mg²⁺ and Ca²⁺ in both pure water and electrolyte solutions containing the counterions Cl⁻ and SO₄²⁻.