标题：Molecular dynamics simulations on the benzoid/quinoid change of PEDOT chain
作者：Li, Jiao ;Liu, Jun-Cheng ;Gao, Cong-Jie
作者机构：[Li, Jiao ;Liu, Jun-Cheng ] School of Materials Science and Engineering, Shandong University of Technology, Zibo 255049, China;[Gao, Cong-Jie ] Develo 更多
来源：Cailiao Kexue yu Gongyi/Material Science and Technology
摘要：To further prove the influences of the benzoid/quinoid change of poly (3, 4-ethylenedioxythiophene) (PEDOT) chain on its inter-molecule interaction, molecular dynamics simulations were performed to study the benzoid and quinoid chain structures of PEDOT by molecular mechanics and molecular dynamics methods. The relationship between the benzoid/quinoid change of PEDOT and its inter-molecule interaction was investigated by simulating and comparing the changes of the geometry of PEDOT single chains and the cohesive energy density of the multi-PEDOT. The results show that there are apparent differences between the geometries of the benzoid/quinoid chains, and after benzoid chain changes into quinoid chain, the fluctuation of chains is decreased, and the rigidity of chains is increased. The Van Der Walls Force Radius of PEDOT are affected, which can change the inter-molecule interaction of PEDOT directly. The cohesive energy density of the quinoid structure-PEDOT are found to be always higher than that of the benzoid structure-PEDOT, and this increase is 40.5%~64.2%, which indicates that the PEDOT inter-molecule interaction is enhanced. The above conclusions are in good agreement with experimental results.