Structure and dynamics of Hg2+ in aqueous solution: An Ab Initio QM/MM molecular dynamics study

Abstract

The human body mostly (more than 80%) consists of liquid, so that the metabolic processes in the human body involve the interaction between solvents and solutes in both ionic and compounds. Metal mercury is a toxic metal, can cause poisoning. The hydration of mercury ions is observed by performing molecular dynamics simulations of molecular mechanics. The base set used is DEF2-ECP for Hg atoms, while for water molecules used dunning DZP base collection. Simulation is done using potential partners and potential 3 bodies. The simulation is done by mixing 1 Hg2+ ion mixed with 499 H2O molecules. The simulation results in the form of trajectory data are further processed to determine the structure and dynamics. Based on RDF analysis shows that the average Hg and O (water) atoms are 2.22 A. Based on CND analysis, it is known that the coordination numbers of hydration of Hg in water are as much as 6 molecules of water. Thus it is known that the hydration of Hg ions in water forms a distorted octahedral molecule structure. Ligand (water) residence time in Hg based on molecular dynamics analysis shows that hydration of Hg with water is stable.