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

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Abstract

Organic salts tetrabutylammonium borofluorate and tetraethylammonium borofluorate are simulated by molecular dynamics as pure forms and as part of a composite with α-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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Funding

This work was funded by the Russian Science Foundation (project No. 20-13-00302) using the equipment of the Siberian Supercomputing Centre of ICMMG SB RAS.

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Authors and Affiliations

  1. Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

    I. I. Gainutdinov & N. F. Uvarov

  2. Novosibirsk State University, Novosibirsk, Russia

    M. Dong

Authors
  1. I. I. Gainutdinov
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  2. N. F. Uvarov
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  3. M. Dong
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Correspondence to I. I. Gainutdinov.

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The authors declare that they have no conflicts of interests.

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Russian Text © The Author(s), 2023, published in Zhurnal Strukturnoi Khimii, 2023, Vol. 64, No. 11, 118463.https://doi.org/10.26902/JSC_id118463

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Gainutdinov, I.I., Uvarov, N.F. & Dong, M. Molecular Dynamics Simulation of Structural Features and Ionic Mobility of [N(CnH2n+1)4]BF4 Organic Salts (n = 2, 4). J Struct Chem 64, 2148–2156 (2023). https://doi.org/10.1134/S0022476623110124

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  • DOI: https://doi.org/10.1134/S0022476623110124

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