Abstract
Molecular dynamics simulations have been performed at 223,300, and 373 K for polyethylene in the inclusion complex with perhydrotriphenylene. The system contains 90 molecules of perhydrotriphenylene, arranged in 6 stacks of 15 molecules each, and one molecule of n-tetracontane, C 40 H 82 . These 91 molecules have 4442 atoms. The internal CH 2 -CH 2 bonds in the n-tetracontane have a strong preference for the trans state. However, the nearly complete suppression of trans→gauche transitions does not imply that the chain is quiescent in the channel. Instead it exhibits a high degree of internal flexibility via processes that have a low activation energy
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