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Classical and quantum simulations of a lithium ion solvated by a mixed Stockmayer cluster
DiEmma, G. E., Kalette, S. A., & Curotto, E. (2019). Classical and quantum simulations of a lithium ion solvated by a mixed Stockmayer cluster. Chemical Physics Letters, 725, 80-86. https://doi.org/10.1016/j.cplett.2019.04.007
The structure, classical thermodynamics, and ground state properties of a cluster comprised of a lithium ion surrounded by 106 points dipoles, are determined. Two types of Stockmayer particles, D-(N) and D-(T), with disparate polarities are chosen to reproduce the empirical room temperature properties of six molecules of a highly polar substance, namely nitromethane, and one hundred of a relatively less polar substance, tetrahydrofuran, to study the effects of additives in electrolyte mixtures typically used in lithium batteries. The global minimum features a pentacoordinated charge on the surface, while the ion is found between two solvation layers around room temperature.
