volume 32, issue 17, P1278-1285 1992
DOI: 10.1002/pen.760321715
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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.