Molecular dynamics simulation studies on the cooling process of poly vinyl chloride

Hua Yang; Ze Sheng Li; Yong Biao Yang; Xiu Bin Zhang; Chia Chung Sun

doi:10.1016/S1005-9040(06)60051-2

Molecular dynamics simulation studies on the cooling process of poly vinyl chloride

Hua Yang^*, Ze Sheng Li, Yong Biao Yang, Xiu Bin Zhang, Chia Chung Sun

^*Corresponding author for this work

Jilin University

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	80-84
Number of pages	5
Journal	Chemical Research in Chinese Universities
Volume	22
Issue number	1
DOIs	https://doi.org/10.1016/S1005-9040(06)60051-2
Publication status	Published - Jan 2006
Externally published	Yes

Keywords

Conformation
Cooling
Molecular dynamics simulation
Polyvinyl chloride

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10.1016/S1005-9040(06)60051-2

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title = "Molecular dynamics simulation studies on the cooling process of poly vinyl chloride",

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.",

keywords = "Conformation, Cooling, Molecular dynamics simulation, Polyvinyl chloride",

author = "Hua Yang and Li, \{Ze Sheng\} and Yang, \{Yong Biao\} and Zhang, \{Xiu Bin\} and Sun, \{Chia Chung\}",

year = "2006",

month = jan,

doi = "10.1016/S1005-9040(06)60051-2",

language = "English",

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journal = "Chemical Research in Chinese Universities",

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T1 - Molecular dynamics simulation studies on the cooling process of poly vinyl chloride

AU - Yang, Hua

AU - Li, Ze Sheng

AU - Yang, Yong Biao

AU - Zhang, Xiu Bin

AU - Sun, Chia Chung

PY - 2006/1

Y1 - 2006/1

N2 - 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.

AB - 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.

KW - Conformation

KW - Cooling

KW - Molecular dynamics simulation

KW - Polyvinyl chloride

UR - https://www.scopus.com/pages/publications/33644645559

U2 - 10.1016/S1005-9040(06)60051-2

DO - 10.1016/S1005-9040(06)60051-2

M3 - Article

AN - SCOPUS:33644645559

SN - 1005-9040

VL - 22

SP - 80

EP - 84

JO - Chemical Research in Chinese Universities

JF - Chemical Research in Chinese Universities

IS - 1

ER -

Molecular dynamics simulation studies on the cooling process of poly vinyl chloride

Abstract

Keywords

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