| Molecular Dynamics Simulation Studies on the Cooling Process of Polyvinyl Chloride |
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| 引用本文： | YANG Hua LI Ze-sheng YANG Yong-biao ZHANG Xiu-bin SUN Chia-chung. Molecular Dynamics Simulation Studies on the Cooling Process of Polyvinyl Chloride[J]. 高等学校化学研究, 2006, 22(1): 80-84. DOI: 10.1016/S1005-9040(06)60051-2 |
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| 作者姓名： | YANG Hua LI Ze-sheng YANG Yong-biao ZHANG Xiu-bin SUN Chia-chung |
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| 作者单位： | YANG Hua，LI Ze-sheng **，YANG Yong-biao，ZHANG Xiu-bin and SUN Chia-chung State Key Laboratory of Theoretical and Computational Chemistry，Institute of Theoretical Chemistry，Jilin University，Changchun 130023，P. R. China |
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| 基金项目： | 中国科学院资助项目，the Doctor Foundation of the Ministry of Education，the Foundation for Unitversity Key Teacher by the Ministry of Education，Key Subject of Science and Technology by the Ministry of Education of China |
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| 摘 要： | IntroductionRecently,molecular dynamics(MD)simulationhas been used extensively in the study of polymer sys-tems[1—11].The increased interest in computer simula-tion is assisted by the fast evolution of computer tech-nology,which makes molecular simulatio…
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| 关 键 词： | 分子动力学 模拟研究 聚氯乙烯 冷却处理 结构分析 |
| 文章编号： | 1005-9040（2006）431-080-05 |
| 收稿时间： | 2005-02-24 |
Molecular Dynamics Simulation Studies on the Cooling Process of Polyvinyl Chloride |
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| Hua YANG, Ze-sheng LI, Yong-biao YANG, Xiu-bin ZHANG,Chia-chung SUN. Molecular Dynamics Simulation Studies on the Cooling Process of Polyvinyl Chloride[J]. Chemical Research in Chinese University, 2006, 22(1): 80-84. DOI: 10.1016/S1005-9040(06)60051-2 |
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| Authors: | Hua YANG Ze-sheng LI Yong-biao YANG Xiu-bin ZHANG Chia-chung SUN |
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| Affiliation: | State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China |
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| Abstract: | By means of molecular dynamics simulation, the transition of the conformations of polyvinyl chloride during a cooling process from 600 to 300 K was studied. The results show that the amorphous polyvinyl chloride chain experiences the melting state, elastic state and glass state and the conformations can be characterized by the increases of the trans-state of C-C-C-C and the near gauche-state of C-C-C-Cl with the decrease of temperature. It is found that the transition of the conformations is driven mainly by the Coulomb interaction between chain segments. |
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| Keywords: | Molecular dynamics simulation Polyvinyl chloride Cooling Conformation |
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