Solvent effect on relative Gibbs free energy and structural property of Eu3+ to Yb3+ ion mutation: A Monte Carlo simulation study

COMP 238

Hag Sung Kim, hskim@mail.uc.ac.kr, Department of Environmental &Living Chemistry, Ulsan College, San 29 Muger-dong Nam-gu, Ulsan, 680-749, South Korea
The solvent effects on the relative free energies of Eu3+ to Yb3+ ion mutation in solution have been investigated using a Monte Carlo simulation of statistical perturbation theory (SPT). Our results agree well with available data that were obtained by others. Particularly, the results of water (SPC/E) solvent are almost identical with experimental data. For the present Eu3+ and Yb3+ ions, the relative free energies of solvation vs. Born's function of bulk solvents decrease with increasing Born's function of bulk solvents. There is also good agreement between the calculated structural properties in this study and the published works obtained by computer simulation and experimental work