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Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki, 2023, Volume 118, Issue 8, Pages 609–614
DOI: https://doi.org/10.31857/S1234567823200107 (Mi jetpl7068) 		 
This article is cited in 1 scientific paper (total in 1 paper)

CONDENSED MATTER

Molecular dynamics study of the structural and diffusion properties of dehydrated layered double aluminum and lithium hydroxide

V. G. Luk'yanchukab, A. V. Lankinba, G. E. Normanacb

a Moscow Institute of Physics and Technology (National Research University), Dolgoprudnyi, Moscow region, 141701 Russia
b Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow, 125412 Russia
c HSE University, Moscow, 101000 Russia
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DOI: https://doi.org/10.31857/S1234567823200107
Abstract: An atomistic model of dehydrated Cl-doped double layer aluminum–lithium hydroxide Li$ \cdot$Al$_2$OH$_6$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.
Funding agency Grant number
Ministry of Science and Higher Education of the Russian Federation 075-02-2021-1316
075-01129-23-00
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).
Received: 21.08.2023
Revised: 20.09.2023
Accepted: 26.09.2023
English version:
Journal of Experimental and Theoretical Physics Letters, 2023, Volume 118, Issue 8, Pages 597–602
DOI: https://doi.org/10.1134/S002136402360297X
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: V. G. Luk'yanchuk, A. V. Lankin, G. E. Norman, “Molecular dynamics study of the structural and diffusion properties of dehydrated layered double aluminum and lithium hydroxide”, Pis'ma v Zh. Èksper. Teoret. Fiz., 118:8 (2023), 609–614; JETP Letters, 118:8 (2023), 597–602
Citation in format AMSBIB
\Bibitem{LukLanNor23}
\by V.~G.~Luk'yanchuk, A.~V.~Lankin, G.~E.~Norman
\paper Molecular dynamics study of the structural and diffusion properties of dehydrated layered double aluminum and lithium hydroxide
\jour Pis'ma v Zh. \`Eksper. Teoret. Fiz.
\yr 2023
\vol 118
\issue 8
\pages 609--614
\mathnet{http://mi.mathnet.ru/jetpl7068}
\crossref{https://doi.org/10.31857/S1234567823200107}
\edn{https://elibrary.ru/orlkrs}
\transl
\jour JETP Letters
\yr 2023
\vol 118
\issue 8
\pages 597--602
\crossref{https://doi.org/10.1134/S002136402360297X}
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