Computer simulation of diffusion in tetra-n-alkylammonium tetrafluoroborates (CkH2k+1)4NBF4 (k = 1-4)
I. I. GAINUTDINOV, N. F. UVAROV
Institute of Solid State Chemistry, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, Russia
Keywords: organic ionic salts, ionic conductivity, electrolytes, molecular dynamics, nanocomposites
Abstract
Computer models of tetra-n-alkylammonium tetrafluoroborates have been developed. The transport, structural, and thermodynamic properties were studied over a wide temperature range. It is shown that under the conditions of a model experiment, crystallisation processes in the organic salts under consideration are kinetically inhibited, and the models remain in a glassy state in the temperature range from the melting point to 300 K. The diffusion coefficients in the molten state are in accordance with the experimental results, and are within 10-7-10-8 m2/s.
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