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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 22, Number 8
BKCSDE 22(8)
August 20, 2001 

 
Title
Solvent Effect on Relative Gibbs Free Energy and Structural Property of Eu3+ to Yb3+ Ion Mutation: A Monte Carlo Simulation Study
Author
Hag-Sung Kim
Keywords
Solvent effect, Ion mutation, Monte carlo simulation, Relative free energy.
Abstract
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.
Page
877 - 882
Full Text
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