A Monte Carlo study on preferential solvation of lithium (I) in aqueous ammonia

Abstract

A Monte Carlo simulation for a lithium ion in 18.45 mol % aqueous ammonia has been performed for 20 °C, using pair potential functions obtained from ab initio MO calculations. The results show that the lithium ion (in contrast to the sodium ion) is preferentially solvated by water molecules. The first solvation shell contains four water and two ammonia molecules and the second shell contains eight water and four ammonia molecules. The distribution of coordination numbers and binding energies has been evaluated and is discussed with respect to exchange mechanisms.