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Molecular Dynamics Study of the Structural and Diffusion Properties of Dehydrated Layered Double Aluminum and Lithium Hydroxide

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An atomistic model of dehydrated Cl-doped double layer aluminum–lithium hydroxide \({\text{Li}} \cdot {\text{A}}{{{\text{l}}}_{2}}{{({\text{OH}})}_{6}}{\text{Cl}}\) (DALH-Cl), which is a promising material for the sorption of lithium from weak brines, has been developed. The effective charges of the atoms of the system have been determined using the density derived electrostatic and chemical (DDEC6) methods. A molecular dynamics analysis of DALH-Cl has been performed within the developed model. The structural characteristics of three atomic pairs in metallic layers of DALH-Cl and the probability density distribution of atoms in the direction perpendicular to these layers have been calculated. The temperature dependence of the diffusion coefficient of lithium atoms in the space between metallic layers in the temperature range of 325–450 K has been evaluated.

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ACKNOWLEDGMENTS

The calculations were performed at the Soft Cluster, Multiscale Simulation Laboratory for Soft Matter Physics, Moscow Institute of Physics and Technology.

Funding

V.G. Luk’yanchuk and A.V. Lankin acknowledge the support of the Ministry of Science and Higher Education of the Russian Federation (agreement no. 075-02-2021-1316 dated September 30, 2021, Federal Academic Leadership Program Priority-2030) and G. E. Norman acknowledges the support of the Ministry of Science and Higher Education of the Russian Federation (state assignment no. 075-01129-23-00).

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Authors and Affiliations

  1. Moscow Institute of Physics and Technology (National Research University), 141701, Dolgoprudnyi, Moscow region, Russia

    V. G. Luk’yanchuk, A. V. Lankin & G. E. Norman

  2. Joint Institute for High Temperatures, Russian Academy of Sciences, 125412, Moscow, Russia

    V. G. Luk’yanchuk, A. V. Lankin & G. E. Norman

  3. HSE University, 101000, Moscow, Russia

    G. E. Norman

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  1. V. G. Luk’yanchuk
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  2. A. V. Lankin
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  3. G. E. Norman
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Correspondence to V. G. Luk’yanchuk, A. V. Lankin or G. E. Norman.

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Translated by R. Tyapaev

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Luk’yanchuk, V.G., Lankin, A.V. & Norman, G.E. Molecular Dynamics Study of the Structural and Diffusion Properties of Dehydrated Layered Double Aluminum and Lithium Hydroxide. Jetp Lett. 118, 597–602 (2023). https://doi.org/10.1134/S002136402360297X

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  • DOI: https://doi.org/10.1134/S002136402360297X

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