Hydrogen Bonds Structure and Electrostatic Interactions in a Non-Empirical Model of Ion Hydration

Abstract

Abstract A model of the ion hydration shell based on its topological, electrostatic, and hydrophilic properties at an atomic level has been developed. The energy of hydration layer is described taking into account the local dielectric permittivity, layer geometry in the cases of creation and destruction of hydrogen bonds, and the formation of a multilayer hydration shell. An expression for the ion hydration number is derived, which accounts for the ionic radius, charge, and the hydrogen bonding ability of the ion.