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• W2091569301 abstract "Molecular dynamics simulation of a united-atom polyethylene model was performed to study the short time dynamics of polymer liquid and glass. Simulation runs lasting up to 5 ns were performed at ten temperatures above and below the estimated glass transition temperature. Both the segmental translational motion and the bond reorientational motion were investigated. Quantities evaluated for the study of the translational motion include: segmental mean square displacement, van Hove space-time correlation function, intermediate scattering function, and dynamic structure factor. For the reorientational motion, the quantities evaluated include: the rms reorientation angle and the time-correlation functions of various orders giving the decay in the correlation of the bond orientation with time. Many examples are cited to show that most of the features obtained from the simulation agree well with those observed experimentally, mainly by means of quasielastic neutron scattering with polymeric and non-polymeric liquids. In particular, the dynamics in the timescale between 0.01 and 103 ps clearly divide themselves into two regimes: the fast process, occurring below about 1.5 ps, is Debye-like, while the slower process that follows is fitted well with the Kohlrausch-Williams-Watts function. The former probably arises from motion of a segment within a cage, while the latter is the α-relaxation process involving structural rearrangement and cooperative motion of groups of segments. The hopping process, seen in the simulation of small molecule liquids, is not observed here at any temperature. Yet there is no indication that a non-ergodicity, or a state of complete structural arrest, sets in even at the lowest temperature studied. Rather, the temperature at which the ‘apparent’ glass transition sets in is seen to shift downward as the observation time is prolonged." @default.
• W2091569301 created "2016-06-24" @default.
• W2091569301 creator A5079583914 @default.
• W2091569301 date "1994-09-01" @default.
• W2091569301 modified "2023-09-25" @default.
• W2091569301 title "Molecular dynamics simulation study of short time dynamics in polymer liquid and glass" @default.
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• W2091569301 doi "https://doi.org/10.1016/0022-3093(94)90419-7" @default.
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