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

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.