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Molecular Dynamics Simulations of Ionic Liquid Based Electrolytes for Na-Ion Batteries: Effects of Force Field B

Author:
Kubisiak, Piotr, Eilmes, Andrzej
Source:
The Journal of physical chemistry 2017 v.121 no.42 pp. 9957-9968
ISSN:
1520-5207
Subject:
batteries, diffusivity, electrolytes, ionic liquids, models, molecular dynamics, sodium, viscosity
Abstract:
Classical molecular dynamics simulations were performed for Na⁺ conducting electrolytes based on EMIM-TFSI ionic liquid and NaTFSI salt. Several parametrizations of force fields have been tested, including polarizable fields with dipole polarizabilities or Drude-type polarization. Trajectories up to 1 μs long have been used to estimate viscosities, diffusion coefficients, and conductivities of electrolytes with increasing amount of sodium salt. Results have been compared to available experimental data. In most cases the best agreement to measured values has been obtained in nonpolarizable simulations. Nevertheless, results have indicated the need for further development of polarizable parametrizations, preferably based on the Drude polarization model.
Agid:
5845782