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Dynamics Of Individual Molecules Of Linear Polyethylene Liquids Under Shear: Atomistic Simulation And Comparison With A Free-Draining Bead-Rod Chain, David Keffer, J. M. Kim, B. J. Edwards, B. Khomami

David Keffer

Nonequilibrium molecular dynamics (NEMD) simulations of a dense liquid composed of linear polyethylene chains were performed to investigate the chain dynamics under shear. Brownian dynamics (BD) simulations of a freely jointed chain with equivalent contour length were also performed in the case of a dilute solution. This allowed for a close comparison of the chain dynamics of similar molecules for two very different types of liquids. Both simulations exhibited a distribution of the end-to-end vector, |R_ete|, with Gaussian behavior at low Weissenberg number (Wi). At high Wi, the NEMD distribution was bimodal, with two peaks …