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Citation: LI Shu, LIU Lei, CAO Zhen, WANG Ji-Qiang, YAN Tian-Ying. Molecular Dynamics Simulation on a Eutectic Systemof LiTFSI/Urea[J]. Acta Physico-Chimica Sinica, ;2007, 23(07): 983-986. doi: 10.3866/PKU.WHXB20070704 shu

Molecular Dynamics Simulation on a Eutectic Systemof LiTFSI/Urea

1.
Institute of New Energy Material Chemistry, Department of Materials Chemistry, Nankai University, Tianjin 300071, P. R. China; Tianjin Institute of Power Sources, Tianjin 300381, P. R. China; Institute of Scientific Computing, Nankai University, Tianjin 300071, P. R. China

Received Date: 22 November 2006
Available Online: 31 May 2007

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.
- Ionic liquid electrolyte; Molecular dynamics simulation; Coordination number of the Li+; Ion diffusion; Cage effect
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