Constrained Molecular Dynamic Simulation of the Potential Mean Force of Lithium Bromide Ion Pairs in Acetonitrile
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DOI: 10.3390/atoms9030057
Abstract: 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… read more here.
Keywords: mean force; force; constrained molecular; molecular dynamic ... See more keywords