Conformational transition behavior around glass transition temperature
Liang, TN; Yang, Y; Guo, DW; Yang, XZ
AbstractThe conformational transition behavior around the glass transition temperature has been studied by means of molecular dynamics through a model system, atactic polypropylene in bulk. Various criteria of the conformational transition were examined. A domain at barrier site is defined as the transition state of the conformers and the other conformational states are labeled in code. The transition is accepted when the code is changed. Variation of the width of the domain at barrier distinguishes the deep jumps of the torsion rotations from the shallow jumps that do not reach the well bottom within +/- 20 degrees from the minimum. The behavior of the deep jumps obeys the rate equation of the transition-state theory, being independent of T-g. The shallow jumps were found significant in the characterization of the motion of polymer chains through T-g. This study thus proves that the changes of properties of polymers resulting from the glass transition are predominately mastered by the shallow jumps. (C) 2000 American Institute of Physics. [S0021-9606(00)50204-9].
Indexed BySCI
WOS IDWOS:000084776000042
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Cited Times:23[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorYang, XZ
AffiliationChinese Acad Sci, Ctr Mol Sci, Polymer Phys Lab, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Liang, TN,Yang, Y,Guo, DW,et al. Conformational transition behavior around glass transition temperature[J]. JOURNAL OF CHEMICAL PHYSICS,2000,112(4):2016-2020.
APA Liang, TN,Yang, Y,Guo, DW,&Yang, XZ.(2000).Conformational transition behavior around glass transition temperature.JOURNAL OF CHEMICAL PHYSICS,112(4),2016-2020.
MLA Liang, TN,et al."Conformational transition behavior around glass transition temperature".JOURNAL OF CHEMICAL PHYSICS 112.4(2000):2016-2020.
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