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中文摘要：
应用分子动力学模拟了25℃和50℃时新型室温熔盐二（三氟甲基磺酸酰）亚胺锂[LiN（SO2CF3）2,LiTFSI]与尿素（摩尔比为1∶3.6）体系的结构与动力学性质.在两个温度下体系的微观结构基本相同,Li^＋的配位数约为5,且都是与溶剂和阴离子中的氧原子发生配位.对TFSI-的研究表明,每个TFSI-只提供四个氧中的一个与Li^＋配位;而且在Li＋的配位层中,TFSI-具有顺、反和gauche等不同的构象,并且不同构象出现的几率会随着温度的改变而改变.
英文摘要：
A molecular dynamics simulation was applied on a eutectic system （LiTFSI：urea） at a molar ratio of 1：3.6 at 25 ℃ and 50 ℃ to obtain the structural and dynamical properties. The results showed that there was almost no difference in structural properties at the above two simulation temperatures. The coordination number of the Li^＋ was about 5 and mainly coordinated by carbonyl oxygen atoms from urea and oxygen atoms from TFSI- anions. Also in the solvation shell of Li^＋, each TFSI- anion provided only one oxygen atom out of four to coordinate with Li^＋, and the TFSI- anions have trans, cis, and gauche configurations. The ratio of different configurations will change with temperature.
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