Study on plasticizing mechanism of polymer electrolytes by Quantum chemistry
The intermolecular interactions of EC % PC % γ-BL with P(VDF-HFP) were studied by the ab initio HF/3-21G level using the DMol3 module of the Cerius2 program, separately. The optimum structure and intermolecular interaction energy were obtained. The relationship between the intermolecular interaction energy and transport of Li+has been experimentally investigated. The results show that the ionic conductivity and the deformation of P(VDF-HFP) molecular increase with the increasing of the intermolecular interaction energy while the crystal rate of polymer decreases. The analysis of molecular orbital and molecular electrostatic potential demonstrates that the transport of Li+in P(VDF-HFP) polymer with plasticizer is likely dependent on electronegative center nearby oxygen atom of plasticizer through complex—dissociation—complex processes. The transport mechanism in such processes is different from in simple P (VDF-HFP) system.
P(VDF-HFP) plasticizing mechanism Quantum chemistry
Ma Nan Xie Man Wu Feng Chen Ren-Jie Li Li
School of Chemical Engineering and Environment, Beijing Institute of Technology, Beijing 100081, Chi School of Chemical Engineering and Environment, Beijing Institute of Technology, Beijing 100081, Chi
国际会议
广州
英文
1364-1369
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）