Molecular Dynamics Simulation on a Eutectic System of LiTFSI/Urea

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.