Molecular Dynamics Simulation of Structural Features and Ionic Mobility of N(CnH2n+1)4BF4 Organic Salts (n=2, 4)

II Gainutdinov and NF Uvarov and M Dong, JOURNAL OF STRUCTURAL CHEMISTRY, 64, 2148-2156 (2023).

DOI: 10.1134/S0022476623110124

Organic salts tetrabutylammonium borofluorate and tetraethylammonium borofluorate are simulated by molecular dynamics as pure forms and as part of a composite with alpha-Al2O3 limited by the (110) plane. The obtained characteristic freezing points and structural change points agree with experimental data. In the composite, the amorphous organic salt transforms into a partially ordered state with a layered structure formed by contact interactions between the oxide and the salt.

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