分子动力学
电解质
共晶体系
离子
锂(药物)
溶剂
扩散
深共晶溶剂
乙二醇
离子液体
电化学
盐(化学)
无机化学
化学
计算化学
物理化学
有机化学
热力学
电极
合金
催化作用
内分泌学
物理
医学
作者
Kishant Kumar,Anand Kumar Bharti,Rudra Kumar
标识
DOI:10.1080/08927022.2021.1983178
摘要
Two choline-based deep eutectic solvent namely ethaline and glyceline have been used in different applications such as metal extraction, solubility and in electrochemistry because of its easy availability, inexpensive and non-toxic nature. In this work, molecular dynamics simulation was employed to study the structural and transport properties of ethaline and glyceline when blended with Li+ based salt (lithium bis (trifluoromethane sulphonyl) imide (LiTf2N)) in varying concentrations for the application as electrolytes in lithium-ion batteries. The effect of temperature and concentration on the structural and transport properties was explored to understand the diffusion of Li+ at the atomic level. For both the deep eutectic solvents (DESs), all the H-bond between Cl− ion and hydrogen bond acceptor i.e. ethylene glycol/glycerol decreases due to the formation of a network between Li+ and Cl− upon increasing salt concentration. Li+ ions was found to be in the diffusive regime at a very high temperature ( > 400 K) and low molar concentration (< 0.2). It is interesting to note that, for the same salt concentration, self-diffusion coefficient of Li+ ion in ethaline was observed to be tenfold higher than in the glyceline. Therefore, this study provides a microscopic understanding to synthesise a choline-based electrolyte by addition of Li-salt.
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