Experimental design and molecular modeling of novel graft copolymers

Bobby G. Sumpter, Jimmy W. Mays, Donald W. Noid, Samuel P. Gido, Roland Weidisch

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

The tensile properties of tetra-functional multigraft copolymers have been shown to have surprising high strain at break (∼2100%), about double that of commercial thermoplastic elastomers such as Kraton! Currently, multigraft copolymers can be synthesized with a variety of branches (single, bi, tri-, tetra, and with different lengths) at each branch point and there can be a large number of branch points per molecule that are regularly, randomly, or heterogeneously spaced, each of which can have effects on mechanical properties. Unfortunately experimental synthesis and characterization of these novel polymer systems is quite time consuming. This is where molecular modeling and simulation can be critical for mapping out the fundamental mechanisms responsible for the observed behavior and to optimize/focus the experimental efforts. In this article we report details of our experimental synthetic and characterization effort along with some preliminary results from molecular dynamics, molecular mechanics, Monte Carlo, and normal mode analysis on tri- and tetra-functional, multibranch graft copolymers consisting of a polyisoprene backbone and polystyrene branches.

Original languageEnglish
Pages (from-to)302-310
Number of pages9
JournalPolymer News
Volume29
Issue number10
DOIs
StatePublished - Oct 2004

Funding

This research was sponsored by the Division of Materials Sciences and Engineering, Office of Basic Energy Sciences, U.S. Department of Energy, under contract No. DE-AC05-00OR22725 with Oak Ridge National Laboratory, managed and operated by UT-Battelle, LLC. SPG and JWM also acknowledge support from the U.S. Army Research Office (DAAGD19-01-1-0544). RW acknowledges a Heisenberg Fellowship from the German Sci-e nce Foundation. The submitted manuscript has been authored by a contractor of the U.S. Government under Contract No. DE-AC05-00OR22725. Accordingly, the U.S. Government retains a non-exclusive, royalty-free license to publish or reproduce the published form of this contribution, or allow others to do so, for U.S. Government purposes.

Keywords

  • Anionic synthesis
  • Molecular modeling
  • Multigraft copolymers
  • Nano-domains
  • Tensile properties
  • Vibrational dynamics

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