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.
scite is a Brooklyn-based startup that helps researchers better discover and evaluate scientific articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by researchers from dozens of countries and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.