Molecular Dynamics Simulation Studies on the Cooling Process of Polyvinyl Chloride

Chemical Research in Chinese Universities ›› 2006, Vol. 22 ›› Issue (1): 80-84.

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Molecular Dynamics Simulation Studies on the Cooling Process of Polyvinyl Chloride

YANG Hua, LI Ze-sheng, YANG Yong-biao, ZHANG Xiu-bin, SUN Chia-chung

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China

Received:2005-02-24 Online:2006-02-24 Published:2011-08-06
Supported by:
Supported by the National Natural Science Foundation of China(Nos.20333050 and 20073014), 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.

Abstract

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.

Key words: Molecular dynamics simulation, Polyvinyl chloride, Cooling, Conformation

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]. Chemical Research in Chinese Universities, 2006, 22(1): 80-84.

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Molecular Dynamics Simulation Studies on the Cooling Process of Polyvinyl Chloride

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