title: Intrinsic correlations between dynamic heterogeneity and conformational transition in polymers during glass transition.
abstract: We performed dynamic Monte Carlo simulation to investigate the micro-structural evolutions of polymers during glass transition. A new parameter, probability of segment movement, was proposed to probe the heterogeneity of local segment dynamics. A microscopic picture of spatial distribution of dynamic heterogeneity was obtained. A conformational transition was also detected. Further analysis demonstrated the existence of intrinsic links between the two phenomena. Compared with chain segments with gauche-conformation, segments with trans-conformation were packed more closely, and thus easier to be frozen. This difference in segmental mobility between the gauche- and trans-conformations results in the emergence of dynamic heterogeneity. Our simulation results reveal the underlying mechanism controlling the dynamic heterogeneity during glass transition from the viewpoint of local conformational changes.
authors.affiliation: School of Materials Science and Engineering, Jiangsu University, 301 Xuefu Road, Zhenjiang 212013, China.
authors.forename: Yijing
authors.initials: Y
authors.lastname: Nie
authors.affiliation: School of Materials Science and Engineering, Jiangsu University, 301 Xuefu Road, Zhenjiang 212013, China.
authors.forename: Xubo
authors.initials: X
authors.lastname: Ye
authors.affiliation: School of Materials Science and Engineering, Jiangsu University, 301 Xuefu Road, Zhenjiang 212013, China.
authors.forename: Zhiping
authors.initials: Z
authors.lastname: Zhou
authors.affiliation: School of Materials Science and Engineering, Jiangsu University, 301 Xuefu Road, Zhenjiang 212013, China.
authors.forename: Wenming
authors.initials: W
authors.lastname: Yang
authors.affiliation: School of Materials Science and Engineering, Jiangsu University, 301 Xuefu Road, Zhenjiang 212013, China.
authors.forename: Lu
authors.initials: L
authors.lastname: Tao