Molecular dynamics simulation on a eutectic system of LiTFSI/Urea

被引：5

作者：

Li Shu

Liu Lei

Cao Zhen

Wang Ji-Qiang

Yan Tian-Ying ^{[1
]}

机构：

[1] Nankai Univ, Dept Chem Mat, Inst New Energy Mat Chem, Tianjin 300071, Peoples R China

[2] Tianjin Inst Power Sources, Tianjin 300381, Peoples R China

[3] Nankai Univ, Inst Comp Sci, Tianjin 300071, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 2007年 / 23卷 / 07期

关键词：

ionic liquid electrolyte; molecular dynamics simulation; coordination number of the Li+; ion diffusion; cage effect; TEMPERATURE MOLTEN-SALT; IONIC LIQUIDS; FORCE-FIELD; ELECTROLYTE; ACETAMIDE; UREA;

D O I：

10.3866/PKU.WHXB20070704

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A molecular dynamics simulation was applied on a eutectic system (LiTFSI:urea) at a molar ratio of 1:3.6 at 25 degrees C and 50 degrees C 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.

引用

页码：983 / 986

页数：4

共 23 条

[1] Theoretical study of CF3SO3Li, (CF3SO2)(2)NLi, and (CF3SO2)(2)CHLi ion pairs [J].