The physicochemical properties of a new lithiumionic liquid (LiTFA) such as density, viscosity, ionic conductivity, and self-diffusion coefficient were calculated using molecular dynamics simulations. The backbone of this new lithium ionic liquid is oligo-ethylene glycol monomethyl ether (n = 3). The structure of this new ionic liquid was initially optimized by the density functional theory (DFT). The optimized structure showed that the net charge of LiTFA in the gas phase was less than | ± 1e|. This optimized structure was used in MD simulations to calculate physicochemical and transport properties of this newlithiumionic liquid. Calculated results for density, viscosity, ionic conductivity, and self-diffusion coefficient at 303 K were consistent with the experimental data. Moreover, the mechanismof ionic migration in the lithiumionic liquid matrixwas investigated in details. Results showed that the mechanismof lithiumcation migration can be described by lithiumions hopping from one cage to another and ion pair transfer from one point to another. Also, according calculated results, it was concluded that the main reason for low ionic conductivity of this new ionic liquid is low rate of cation migration from one cage to another or low rate of ion pair transfer in the system.
کلید واژگان :Lithium ionic liquid, Diffusion, Physicochemical properties, Ion transport, Hopping mechanism
ارزش ریالی : 600000 ریال
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