Atomistic Simulations of Polynorbornenes: the Effect of Stereochemistry
ORAL
Abstract
Vinyl-addition polynorbornenes are candidates for designing high performance polymers due to their unique characteristics, such as a highly rigid backbone associated with a high glass transition temperature. Recent studies have established that processability and properties of these polymers can be finely tuned by using targeted substitutions. At the same time, different catalysts can result in materials with distinct properties, potentially due to the presence of various stereoisomers that are difficult to quantify. Herein we develop force-field descriptions of polynorbornene oligomers based on classical forcefields and density functional theory calculations. In order to establish the relationship between microstructure and viscoelastic properties, we characterize polynorbornenes and their derivatives by performing detailed molecular dynamics simulations.
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Presenters
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Nobahar Shahidi
University of Tennessee
Authors
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Nobahar Shahidi
University of Tennessee
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Jeffrey A Laub
University of Tennessee
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Konstantinos D Vogiatzis
University of Tennessee
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Manolis Doxastakis
University of Tennessee, Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, Tennessee 37996, USA., University of Tennessee, Knoxville, Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, Tennessee, USA, UT Knoxville