AI Article Synopsis
- Classical molecular dynamics simulations were conducted on Na conducting electrolytes using EMIM-TFSI ionic liquid and NaTFSI salt to study their properties.
- Various force field parametrizations were tested, focusing on polarizable fields and their impact on properties like viscosity, diffusion coefficients, and conductivity over long trajectories (up to 1 μs).
- Results showed that nonpolarizable simulations generally matched experimental data best, but highlighted the need for improved polarizable parametrizations, particularly those using the Drude polarization model.
Article 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.
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| http://dx.doi.org/10.1021/acs.jpcb.7b08258 | DOI Listing |
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