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Monte Carlo Simulation of Magnesium Ion in 18.45 mol%Aqueous Ammonia Solution

Abstract A Monte Carlo simulation has been performed for a magnesium ion in 18.45 mol% aqueous ammonia solution at 20 °C, using additive pairwise potential functions obtained from ab-initio calculations. The structural arrangement of the solvent molecules in the vicinity of the ion is discussed in terms of radial distribution functions and average molecular orientations. It was found that the first solvation shell of the ion consists of four water and three ammonia molecules, and the second shell of nine water and five ammonia molecules.