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Theoretical Study on Co 3+ in Aqueous Solution in Terms of ABEEM/MM Model
Author(s) -
Guan QingMei,
Yang ZhongZhi
Publication year - 2007
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200790136
Subject(s) - chemistry , molecular dynamics , solvation , hydrogen bond , aqueous solution , chemical physics , water model , radial distribution function , ab initio , implicit solvation , computational chemistry , molecule , ionic bonding , ion , thermodynamics , physics , organic chemistry
A detailed theoretical investigation on Co 3+ 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 Co 3+ 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 Co 3+ (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 Co 3+ 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.