Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (07): 983-986.doi: 10.3866/PKU.WHXB20070704

• ARTICLE • Previous Articles     Next Articles

Molecular Dynamics Simulation on a Eutectic Systemof LiTFSI/Urea

LI Shu; LIU Lei; CAO Zhen; WANG Ji-Qiang; YAN Tian-Ying   

  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:2006-11-22 Revised:2007-03-05 Published:2007-07-03
  • Contact: YAN Tian-Ying

Abstract: 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.

Key words: Ionic liquid electrolyte, Molecular dynamics simulation, Coordination number of the Li+, Ion diffusion, Cage effect


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