Molecular dynamic simulation of the [N(C 4 H 9 ) 4 ]BF 4  / (110) α-Al 2 O 3  interface

Igor Gainutdinov; Nikolay Uvarov

doi:10.15826/chimtech.2023.10.3.08

Molecular dynamic simulation of the [N(C₄H₉)₄]BF₄ / (110) α-Al₂O₃ interface

Igor Gainutdinov, Nikolay Uvarov

Abstract

The structure and transport properties of the pure salt [N₄]BF₄ and this salt located in the contact with the (110) surface of a-Al₂O₃ were studied using a MD computer simulation in order to reveal the effect of the salt/oxide interface on the structure and properties of the salt. The radial distribution functions of the ions and their mean square displacements were analyzed as a function of the temperature during the cooling of the salt. It was found that in all the cases anions are more mobile than cations. The molten phase of [N₄]BF₄ tends to crystallize at temperature 420 K which is close to the experimental melting point. The salt located in the [N₄]BF₄/(110)Al₂O₃ interface exhibits high values of anion self-diffusion coefficients which are higher by 1.2–2 orders of magnitude than in pure salt. This effect is likely to be caused by the formation of a layered atomic structure located within a characteristic thickness of 5 nm. Despite the structuring, the structure of the salt is amorphous, no crystallization-related effect is observed. The results of MD simulations agree with the experimental effect of the conductivity enhancement observed previously in [N₄]BF₄-Al₂O₃ nanocomposites.

Keywords

molecular dynamic simulation; tetrabutylammonium borofluorate; composite; organic salts; diffusion; structure

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DOI: https://doi.org/10.15826/chimtech.2023.10.3.08

Copyright (c) 2023 Igor Gainutdinov, Nikolay Uvarov