Theoretical Study on Co3+ in Aqueous Solution in Terms of ABEEM/MM Model

Abstract

AbstractA detailed theoretical investigation on Co3+ hydration in aqueous solution has been carried out by means of molecular dynamics (MD) simulations based on the atom‐bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM). The effective Co3+ ion‐water potential has been constructed by fitting to ab initio structures and binding energies for ionic clusters. And then the ion‐water interaction potential was applied in combination with the ABEEM‐7P water model to molecular dynamics simulations of single Co3+(aq.) solution, managing to reproduce many experimental structural and dynamical properties of the solution. Here, not only the common properties (radial distribution function, angular distribution function and solvation energy) obtained for Co3+ in ABEEM‐7P water solution were in good agreement with those from the experimental methods and other molecular dynamics simulations but also very interesting properties of charge distributions, geometries of water molecules, hydrogen bond, diffusion coefficients, vibrational spectra are investigated by ABEEM/MM model.