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
收藏
页码：983 / 986
页数：4
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