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Cooperativity Of Local Conformational Dynamics In Simulations Of Polyisoprene And Polyethylene
Published 1992 · Chemistry
Brownian dynamics computer simulations of polyethylene (PE) and cis-polyisoprene (PI) are analyzed to determine how various degrees of freedom cooperate in localizing conformational transitions. For both polymers it is found that the distorsions in atomic positions accompanying a conformational transition are localized to about four carbons along the backbone. Second-neighbor torsional coupling is found to play an important role in localizing conformational transitions for PE but not for PI.