Conformations, order, and dynamics of polymethylene and polyoxyethylene chains in the melts from molecular dynamics simulations

Abstract

Molecular dynamics simulations of polymer melts of n-C44H90 and H(CH2OCH2)12H chains have been carried out based on well calibrated explicit atom models. For n-C100H202 melts, an optimized united atom model has been employed to obtain the equilibrated melt and the long-time dynamics, while the local motions have been studied by an explicit atom model. The results of the simulations have been compared with experiments as well as predictions of unperturbed rotational isomeric states (RIS) models, Rouse theory, and models of local chain motions.