Molecular Dynamics Simulation of the Hydrated Magnesium Ion
Yang Xiong · Journal of Sichuan University · 2006
Based on the concept of hydrated ion [M(H_(2)O)_(m)]~(n+),~()Moldy molecular dynamics simulation and the MCY for [Mg(H_(2)O)_(6)]~(2+)-H_(2)O intermolecular potential have been used to investigate the solvation of Mg~(2+)in water.This system of simulation includes one Mg~(2+)and 216 water molecules.The authors have computedthe radial distribution functions(RDFs)among different pairs of atoms in the system at 330K.Simulated results are in good agreement with available observed values.And the authors do not find a significant decrease in the distance between the first andthe second solvation shell water molecules that surround Mg~(2+) from RDF.