Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K – 360 K

Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K – 360 K

Lithium metal is one of the most promising anodes for rechargeable batteries due to its large capacity, but its performance is plagued by high chemical reactivity, forming an unstable Li–electrolyte interface. Lithium fluoride has been recently touted as a promising material to improve this interfac...

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Main Authors: Errougui Abdelkbir, Benbiyi Asmaa
Format: Article
Language:English
Published: EDP Sciences 2021-01-01
Series:E3S Web of Conferences
Subjects:
molecular dynamics
hydration number
self-diffusion coefficient
dielectric constant
lithium fluoride
energy.
Online Access:https://www.e3s-conferences.org/articles/e3sconf/pdf/2021/05/e3sconf_iccsre2021_01045.pdf
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spelling doaj-4e4c4ff90a2749908c1cc161fa9e5e982021-01-26T08:19:08ZengEDP SciencesE3S Web of Conferences2267-12422021-01-012290104510.1051/e3sconf/202122901045e3sconf_iccsre2021_01045Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K – 360 KErrougui Abdelkbir0Benbiyi Asmaa1Laboratory Physical Chemistry, Catalysis and Environnement, Faculty of Sciences Ben M’Sik, Hassan II University ofLaboratory Physical Chemistry, Catalysis and Environnement, Faculty of Sciences Ben M’Sik, Hassan II University ofLithium metal is one of the most promising anodes for rechargeable batteries due to its large capacity, but its performance is plagued by high chemical reactivity, forming an unstable Li–electrolyte interface. Lithium fluoride has been recently touted as a promising material to improve this interface. Computer simulation of lithium in fluoride aqueous solution has an important tool in understanding the structural and dynamical characteristics of ionic complexes. In this investigation, the structural and dynamical properties of supersatured LiF systems have been studied by molecular dynamics simulations at different temperatures range from 300 K up to 360 K using SPC/E water model and the ions which are modeled as charged Lennard-Jones particles. The cartesian positions of each atom of lithium chloride aqueous solution are recorded at every time step of the trajectory. Therefore, the analysis of data requires to calculate the radial distribution functions (RDF) describing the structural and dynamical properties of the water and Li+ and F-ions, such as the coordination numbers, interparticle distances, self-diffusion coefficients and dielectric constants at various temperatures.https://www.e3s-conferences.org/articles/e3sconf/pdf/2021/05/e3sconf_iccsre2021_01045.pdfmolecular dynamicshydration numberself-diffusion coefficientdielectric constantlithium fluorideenergy.
collection DOAJ
language English
format Article
sources DOAJ
author Errougui Abdelkbir
Benbiyi Asmaa
spellingShingle Errougui Abdelkbir
Benbiyi Asmaa
Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K – 360 K
E3S Web of Conferences
molecular dynamics
hydration number
self-diffusion coefficient
dielectric constant
lithium fluoride
energy.
author_facet Errougui Abdelkbir
Benbiyi Asmaa
author_sort Errougui Abdelkbir
title Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K – 360 K
title_short Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K – 360 K
title_full Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K – 360 K
title_fullStr Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K – 360 K
title_full_unstemmed Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K – 360 K
title_sort molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 k – 360 k
publisher EDP Sciences
series E3S Web of Conferences
issn 2267-1242
publishDate 2021-01-01
description Lithium metal is one of the most promising anodes for rechargeable batteries due to its large capacity, but its performance is plagued by high chemical reactivity, forming an unstable Li–electrolyte interface. Lithium fluoride has been recently touted as a promising material to improve this interface. Computer simulation of lithium in fluoride aqueous solution has an important tool in understanding the structural and dynamical characteristics of ionic complexes. In this investigation, the structural and dynamical properties of supersatured LiF systems have been studied by molecular dynamics simulations at different temperatures range from 300 K up to 360 K using SPC/E water model and the ions which are modeled as charged Lennard-Jones particles. The cartesian positions of each atom of lithium chloride aqueous solution are recorded at every time step of the trajectory. Therefore, the analysis of data requires to calculate the radial distribution functions (RDF) describing the structural and dynamical properties of the water and Li+ and F-ions, such as the coordination numbers, interparticle distances, self-diffusion coefficients and dielectric constants at various temperatures.
topic molecular dynamics
hydration number
self-diffusion coefficient
dielectric constant
lithium fluoride
energy.
url https://www.e3s-conferences.org/articles/e3sconf/pdf/2021/05/e3sconf_iccsre2021_01045.pdf
work_keys_str_mv AT errouguiabdelkbir moleculardynamicssimulationoflithiumfluorideinaqueoussolutionsatdifferenttemperatures300k360k
AT benbiyiasmaa moleculardynamicssimulationoflithiumfluorideinaqueoussolutionsatdifferenttemperatures300k360k
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