A molecular dynamics study of the influence of ionic charge distribution on the dynamics of a molten salt

The Journal of Chemical Physics
Hualin Li, Mark N Kobrak

Abstract

The distribution of charge in an ion of a fused salt is known to be an important determinant of liquid dynamics. However, the details of this relationship remain poorly understood. We present the results of molecular dynamics simulations on a model molten salt system and show that changes in the distribution of ionic charge can have a profound effect on liquid dynamics. In particular, we observe complex relationships between the distribution of charge, the rate of ionic rotation, and the translational diffusion of ions in the liquid.

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Dec 3, 2008·The Journal of Chemical Physics·Hualin LiMark N Kobrak

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Citations

Feb 11, 2010·Physical Chemistry Chemical Physics : PCCP·Mark N Kobrak, Hualin Li
Apr 8, 2010·The Journal of Chemical Physics·Edward W Castner, James F Wishart
Jan 15, 2014·The Journal of Chemical Physics·Snehasis Daschakraborty, Ranjit Biswas
Mar 17, 2016·The Journal of Chemical Physics·Snehasis Daschakraborty, Ranjit Biswas
Oct 12, 2018·The Journal of Chemical Physics·Richard M FogartyKevin R J Lovelock
Jan 14, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Hualin Li, Mark N Kobrak
Oct 12, 2018·The Journal of Chemical Physics·Fangfang ChenMaria Forsyth
Apr 21, 2021·Physical Chemistry Chemical Physics : PCCP·Frederik Philippi, Tom Welton
Oct 19, 2021·Journal of the American Chemical Society·Mattia BelottiSimone Ciampi

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Software Mentioned

GAUSSIAN03

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