Solvent Effect on Relative Gibbs Free Energy and Structural Property of Eu3+ to Yb3+ Ion Mutation: A Monte Carlo Simulation Study

Bulletin of the Korean chemical society

Hag-Sung Kim¹ 

关键词: Solvent effect;    Ion mutation;    Monte carlo simulation;    Relative free energy.;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown