Polymers, Volume 16, Issue 16 (August-2 2024) – 155 articles
Vinyl-addition polynorbornenes are candidates for designing high-performance polymers due to their unique characteristics. However, synthesis with different catalysts results in materials with distinct properties, potentially due to the presence of various stereoisomers. Herein, we develop all-atom models of polynorbornene oligomers based on classical force fields and density functional theory. We perform detailed molecular dynamics simulations and propose simpler coarse-grained models to address the high molecular weight limit. In the melt state, meso chains form highly rigid extended coils with amorphous structural characteristics. In contrast, simulations with racemo chains predict highly helical tubular chain conformations that could assemble into crystalline structures.
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