Concentration effects on aqueous lithium chloride solutions. Molecular dynamics simulations and x-ray scattering studies

摘要

Molecular dynamics simulations have been performed on aqueous LiCl solutions over a wide range of salt con- centrations, using a ?exible SPC/E water model. The resulting molecular dynamics structure factors agree re-markably with recently published x-ray ones. The diffusion coef?cients of both ions and water decrease with increasing salt concentration. The self-diffusion coef?cients of lithium and chloride are nearly equal at higher salt concentration, showing that large clusters of ions move as an entity. The deduced reorientational correlation time for the dipole moment speeds up as the salt concentration increases, indicating the presence of an angular jump model. The dielectric constant decreases with increasing salt concentration.