The effect of chain architecture on polyolefin dynamics: Quasielastic neutron scattering and simulation

Erin K. Boland, Matthew D. Eggert, Jiahong Liu, Janna K. Maranas

Research output: Contribution to conferencePaperpeer-review


We present the results of a comparison between united atom simulation, explicit atom simulation and neutron scattering experiments for a series of polyolefins with differing chain architectures. Dynamic relaxation spectra for the polyolefins in consideration: atactic polypropylene (aPP), head-to-head polypropylene (hhPP), polyethylene-propylene (PEP) and polyethylene-butene (PEB) have been obtained with both time of flight and backscattering spectrometers. All four species are model polymers prepared using anionic polymerization. Although they exhibit similar energetic interactions, the variance in both the side group size and frequency causes a range of intermolecular packing characteristics. We draw correlations between this packing and the dynamic response as characterized by the self intermediate scattering function S(q,t). Simulations of these polymer melts allow a more detailed study of molecular packing and dynamics: both pair distribution functions and an isolation of various molecular motions that contribute to S(Q,t) become accessible. We address the origins of the fast and slow processes in the experimental relaxation spectra including contributions from methyl group rotations. Additionally we present the dependence of the simulation chain length and the impact of the united atom description.

Original languageEnglish (US)
Number of pages1
StatePublished - Dec 1 2005
Event05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States
Duration: Oct 30 2005Nov 4 2005


Other05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
Country/TerritoryUnited States
CityCincinnati, OH

All Science Journal Classification (ASJC) codes

  • General Engineering


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