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Determination of the phase transition of solutions of lithium salts in sulfolane by the molecular dynamics method

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Abstract

An approach for the determination of the melting point of electrolyte solutions using the molecular dynamics method is considered. In order to calculate the melting point of the electrolyte solutions, it is proposed to successively calculate the density of the system using the molecular dynamics approach in the temperature range, which includes the expected melting point. The melting point was identified as the temperature at which the temperature dependence of density of the studied solutions registered an inflection point. The proposed approach is verified using sulfolane and solutions of lithium salts in sulfolane as examples, and a good agreement between the melting point determined using differential scanning calorimetry and the calculated temperature is observed. The discrepancy between the calculated and the experimental values of the densities of the studied systems did not exceed 3%.

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Acknowledgements

The calculations were carried out using the equipment of the Chemistry Center for Collective Use of the Ufa Institute of Chemistry, Ufa Federal Research Center of the Russian Academy of Sciences, and the Agidel Regional Center for Collective Use of the Ufa Federal Research Center of the Russian Academy of Sciences.

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The work was carried out within the framework of the Russian state assignment (Topic No. 121111900148-3).

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Authors and Affiliations

  1. Ufa Institute of Chemistry, Ufa Federal Research Centre of the Russian Academy of Sciences, 69 prosp. Oktyabrya, 450004, Ufa, Russian Federation

    A. R. Yusupova, G. B. Kamalova, L. V. Sheina, E. V. Kuzmina & V. S. Kolosnitsyn

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  1. A. R. Yusupova
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  2. G. B. Kamalova
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  3. L. V. Sheina
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  4. E. V. Kuzmina
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Correspondence to A. R. Yusupova.

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Dedicated to the memory of Academician of the Russian Academy of Sciences G. A. Tolstikov (1933–2013).

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, Vol. 72, No. 10, pp. 2330–2337, October, 2023.

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Yusupova, A.R., Kamalova, G.B., Sheina, L.V. et al. Determination of the phase transition of solutions of lithium salts in sulfolane by the molecular dynamics method. Russ Chem Bull 72, 2330–2337 (2023). https://doi.org/10.1007/s11172-023-4029-1

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