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RESEARCH PRODUCT

The Role of Internal Rotational Barriers in Polymer Melt Chain Dynamics

Wolfgang PaulS. KrushevGrant D. Smith

subject

Polymers and PlasticsScatteringChemistryOrganic ChemistryMomentum transferTorsion (mechanics)ObservableCondensed Matter::Soft Condensed MatterInorganic ChemistryMolecular dynamicsChemical physicsComputational chemistryMaterials ChemistryRadius of gyrationNeutronStructure factor

description

We present molecular dynamics simulations on 1,4-polybutadiene comparing the dynamics of melt chains between chemically realistic models and a freely rotating chain version of one of the models. These models exhibit the same liquid structure, as measured by the structure factor, and meso- to large-scale chain structure, as measured by the Rouse-mode amplitudes. We show that in this case the Rouse-like chain dynamics as observable in the momentum transfer range of neutron spin-echo experiments is the same for the chains with and without torsion barriers. Our results bear on a recent comparative neutron spin-echo study of the chain dynamics of two polymers with similar chain structure which revealed a strong difference of the dynamics as quantified by the level of agreement of the scattering data with the Rouse model predictions.

yearjournalcountryeditionlanguage
2002-04-09Macromolecules
https://doi.org/10.1021/ma0115794