A molecular picture of motion in polyolefins

Erin K. Boland, Jiahong Liu, Janna K. Maranas

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

We examined three united atom models in light of their description of polyolefin dynamics and investigated the relative influence of various potentials on the resulting dynamics. Results were compared with a collection of experimental data on polyethylene, poly(ethylene-alt-propylene), polypropylene, and head-to-head polypropylene, including quasielastic neutron scattering measurements that we report for two of these materials. For materials with branching, differences between force fields are apparent at low temperature, with the NERD force field most accurate. Differences between NERD and the others are the strength of nonbonded interactions and the height of torsional barriers. We artificially raised each, both of which leads to a slow down in dynamics similar to that observed when lowering temperature. Increasing nonbonded interaction strength slows dynamics with the Vogel dependence of the α -relaxation, while raising torsional barriers, slows dynamics with the Arrhenius dependence of the Β -relaxation.

Original languageEnglish (US)
Article number144901
JournalJournal of Chemical Physics
Volume132
Issue number14
DOIs
StatePublished - Apr 26 2010

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Polypropylenes
Temperature
Neutrons
Polyethylene
polypropylene
field theory (physics)
Neutron scattering
propylene
polyethylenes
neutron scattering
ethylene
PL 732
interactions
Atoms
atoms
temperature

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Boland, Erin K. ; Liu, Jiahong ; Maranas, Janna K. / A molecular picture of motion in polyolefins. In: Journal of Chemical Physics. 2010 ; Vol. 132, No. 14.
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A molecular picture of motion in polyolefins. / Boland, Erin K.; Liu, Jiahong; Maranas, Janna K.

In: Journal of Chemical Physics, Vol. 132, No. 14, 144901, 26.04.2010.

Research output: Contribution to journalArticle

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