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• W2086672274 abstract "Using a realistic model for polyethylene (PE), the molecular dynamics technique is used to simulate atomic motion in a crystal. The calculations reveal conformational disorder above a critical temperature. The rate of isomerization computed from molecular dynamics is compared to transition-state theory and leads to an activation energy under stress of ∼ 30 kJ/mol, 15 kJ/mol above the single-bond rotation value. In the unstressed case, the activation energy for the process is less." @default.
• W2086672274 created "2016-06-24" @default.
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• W2086672274 date "1992-09-01" @default.
• W2086672274 modified "2023-09-25" @default.
• W2086672274 title "Conformational changes in a polyethylene model under tension and compression" @default.
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• W2086672274 doi "https://doi.org/10.1002/pen.760321715" @default.
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