Molecular dynamics simulation of cis-1,4-polybutadiene. 2. Chain motion and origin of the fast process

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• 作者：Okada ; Okimasa ; Furuya ; Hidemine ; Kanaya ; Toshiji
• 关键词：Molecular dynamics simulation ; cis-1 ; 4-Polybutadiene ; Fast process
• 刊名：Polymer
• 出版年：2002
• 出版时间：February, 2002
• 年：2002
• 卷：43
• 期：3
• 页码：977-982
• 全文大小：167 K

文摘

Molecular dynamics (MD) simulations of cis-1,4-polybutadiene in bulk amorphous state were performed to elucidate the origin of a fast relaxation process observed by quasielastic neutron scattering (QENS) measurements. The details of the torsional motion for each dihedral angle were investigated with the torsional auto- and cross-correlation functions for several temperatures in this study. Temperature dependence of the correlation between the torsional autocorrelation and cross-correlation functions is also evaluated. The origin of the fast process of cis-1,4-polybutadiene is found to be mainly the cooperative conformational transitions of two dihedral angles located at both sides of the CH₂–CH₂ bond when the bond is in the trans conformation. The cooperative conformational transitions exhibit even below the glass transition temperature of cis-1,4-polybutadiene. The cooperative motion appears at about 50K below the glass transition temperature, corresponding to the Vogel–Fulcher temperature.