Molecular Dynamics Simulation Studies on the Cooling Process of Polyvinyl Chloride  

作　　者：YANG Hua LI Ze-sheng YANG Yong-biao ZHANG Xiu-bin SUN Chia-chung 

机构地区：[1]State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China

出　　处：《Chemical Research in Chinese Universities》2006年第1期80-84,共5页高等学校化学研究（英文版）

基　　金：SupportedbytheNationalNaturalScienceFoundationofChina(Nos.20333050and20073014),theDoctorFoundationoftheMinistryofEducation,theFoundationforUnitversityKeyTeacherbytheMinistryofEducation,KeySubjectofScienceandTechnologybytheMinistryofEducationofChina.

摘　　要：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--C1 with the decrease of temperature. It is found that the transition of the conformations is driven mainly by the Coulomb interaction between chain segments.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--C1 with the decrease of temperature. It is found that the transition of the conformations is driven mainly by the Coulomb interaction between chain segments.

关 键 词：Molecular dynamics simulation Polyvinyl chloride COOLING CONFORMATION 

分 类 号：O632.21[理学—高分子化学] O631.21[理学—化学]