Abstract
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.
Highlights
Lithium fluoride possesses some unique properties, including high mechanical strength [1], low solubility [2], a wide electrochemical stability window (0 to 6.4 V vs. Li) [3, 4], and low calculated barriers to Li diffusion [5], which suggests that LiF may enable homogeneous Li+ flux and suppress dendrites
Molecular dynamics (MD) have been established as a powerful and valuable method to investigate the molecular structure of liquids
We have investigated the structural and dynamical properties of lithium fluoride salt solution at various temperatures ranging from 300 to 360 K by using a single point charge (SPC/E) water model in combination with the OPLS-AA force-field to describe the ion-ion, ion-water and waterwater interactions in solution
Summary
Lithium fluoride possesses some unique properties, including high mechanical strength [1], low solubility [2], a wide electrochemical stability window (0 to 6.4 V vs. Li) [3, 4], and low calculated barriers to Li diffusion [5], which suggests that LiF may enable homogeneous Li+ flux and suppress dendrites. Computer simulation of fluorinated salts has an important tool in understanding the dynamics of condensed phases at the molecular level. The development of the fluorine chemical industry is increasing and there is an increasing demand for fluorite. The hydration properties of fluorinated compounds are relevant to many natural processes and industrial applications [812]. Many structural studies of solutions of alkali metal salts are devoted to hydrated complexes of lithium ions. The dynamical properties of the alkali fluoride aqueous solutions are of great interest for the knowledge and better understanding of the physico-chemical processes governing industrial, environmental and energetic processes. The analysis of literature of lithium fluoride in aqueous solutions shows a deficiency of data at various temperatures.
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