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Subglass Relaxations. Intermolecular Packing And The Relaxation Times For Ester Side Group Reorientation : A Molecular Dynamics Simulation
Published 1992 · Chemistry
A model for the experimentally studied methyl acrylate(MA)-ethylene copolymer was considered. Free energy barriers for the rotation of a MA side group in a polyethylene matrix were generated for a number of molecular dynamics(MD)-generated glass structures. The distribution of rotational energy barriers determined from the MD study is very broad and resembles closely the experimental distribution. The variations of barrier height are found to correlate with close range packing effects in the glass.