| 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.DOI:10.11951/j.issn.1005-0299.20110224. |
| LI Jiao,LIU Jun-cheng,GAO Cong-.Molecular dynamics simulations on the benzoid/quinoid change of PEDOT chain[J].Materials Science and Technology,2011,19(2):118-121.DOI:10.11951/j.issn.1005-0299.20110224. |
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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之间的关系.结果表明:苯/醌式2种主链结构PEDOT的单链构象明显不同,发生苯/醌转变后,链起伏程度下降,刚性增强,PEDOT分子间范德华力作用半径受到影响,分子间作用力改变;醌式结构PEDOT的CED恒大于苯式结构PEDOT的CED,增加了40.5%～64.2%,分子间作用力增大;计算结果与实验结果相吻合. |
| 关键词: 分子动力学 苯/醌 作用力 形貌 |
| DOI：10.11951/j.issn.1005-0299.20110224 |
| 分类号:O631.1 |
| 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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| Molecular dynamics simulations on the benzoid/quinoid change of PEDOT chain |
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LI Jiao1,2, LIU Jun-cheng1, GAO Cong-2,3
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1.School of Materials Science and Engineering,Shandong University of Technology,Zibo 255049,China;2.College of Chemistry and Chemical Engineering,Ocean University of China,Qingdao 266100,China;3.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. |
| Key words: molecular dynamics benzoid/quinoid interaction morphology |
