Li+ solvation and kinetics of Li+ -BF4- /PF6- ion pairs in ethylene carbonate. A molecular dynamics study with classical rate theories

The Journal of Chemical Physics
Tsun-Mei Chang, Liem X Dang

Abstract

Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ethylene carbonate (EC) exchange process between the first and second solvation shells around Li+ and the dissociation kinetics of ion pairs Li+-[BF4] and Li+-[PF6] in this solvent. We calculate the exchange rates using transition state theory and correct them with transmission coefficients computed by the reactive flux, Impey, Madden, and McDonald approaches, and Grote-Hynes theory. We found that the residence times of EC around Li+ ions varied from 60 to 450 ps, depending on the correction method used. We found that the relaxation times changed significantly from Li+-[BF4] to Li+-[PF6] ion pairs in EC. Our results also show that, in addition to affecting the free energy of dissociation in EC, the anion type also significantly influences the dissociation kinetics of ion pairing.

References

May 10, 2011·The Journal of Physical Chemistry. B·Liem X Dang, Collin D Wick
Nov 25, 2011·Chemistry : a European Journal·Vanchiappan AravindanHua-Kun Liu
Mar 19, 2014·The Journal of Physical Chemistry. B·Kaijun YuanJunrong Zheng
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Citations

Apr 1, 2018·Journal of Computational Chemistry·Kento Kasahara, Hirofumi Sato
Nov 4, 2017·The Journal of Chemical Physics·Jean-Philip Piquemal, Kenneth D Jordan
Jun 17, 2018·The Journal of Chemical Physics·A MuralidharanS B Rempe
Jan 24, 2021·The Journal of Physical Chemistry. B·Piotr WróbelAndrzej Eilmes
Nov 4, 2020·The Journal of Chemical Physics·Xiaobing Chen, Daniel G Kuroda

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