| PEDOT苯/醌式主链结构变化的分子动力学模拟 |
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| 引用本文： | 李蛟,刘俊成,高从堦. PEDOT苯/醌式主链结构变化的分子动力学模拟[J]. 材料科学与工艺, 2011, 19(2): 118-121 |
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| 作者姓名： | 李蛟 刘俊成 高从堦 |
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| 作者单位： | 山东理工大学材料科学与工程学院;中国海洋大学化学化工学院;山东理工大学材料科学与工程学院;中国海洋大学化学化工学院;国家海洋局杭州水处理技术研究开发中心 |
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| 基金项目： | 教育部新世纪优秀人才支持计划资助项目(NCET-04-0648) |
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| 摘 要： | 为进一步证实聚乙撑二氧噻吩(PEDOT)苯/醌式主链结构变化对PEDOT分子间作用力变化的影响,用分子力学与分子动力学方法,进行了PEDOT苯/醌式主链结构变化的分子动力学模拟,计算了苯/醌式二种主链结构的PEDOT单分子主链几何构象与多分子体系内聚能密度(CED)数值变化,研究了PEDOT主链结构变化与其分子间作用力...
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| 关 键 词： | 分子动力学 苯/醌 作用力 形貌 |
Molecular dynamics simulations on the benzoid/quinoid change of PEDOT chain |
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| LI Jiao,LIU Jun-cheng and GAO Cong-. Molecular dynamics simulations on the benzoid/quinoid change of PEDOT chain[J]. Materials Science and Technology, 2011, 19(2): 118-121 |
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| Authors: | LI Jiao LIU Jun-cheng GAO Cong- |
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| Affiliation: | School of Materials Science and Engineering,Shandong University of Technology,Zibo 255049,China;College of Chemistry and Chemical Engineering,Ocean University of China,Qingdao 266100,China;School of Materials Science and Engineering,Shandong University of Technology,Zibo 255049,China;College of Chemistry and Chemical Engineering,Ocean University of China,Qingdao 266100,China; Development Centre of Water Treatment Technology,SOA,Hangzhou 310012,China |
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| Abstract: | 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. |
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| Keywords: | molecular dynamics benzoid/quinoid interaction morphology |
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