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Molecular dynamic simulations of Li+, and Br− ions in acetonitrile were carried out. The simulated structural properties were compared to experimental data. The solvent potentials of Li+-Br−, Li+-Li+, and Br−-Br− were evaluated using constrained molecular dynamics (CMD) simulations, to determine the solvent contribution to the total force acting on the solute and estimate the liquid arrangements according to the potential of mean force (PMF) values. The PMF of friction kernels and the passage across the Li+-Br− barrier was studied using the Grote–Hynes theory. The union-separation development happens in the polarization confining system.

Constrained Molecular Dynamic Simulation of the Potential Mean Force of Lithium Bromide Ion Pairs in Acetonitrile