Molecular modeling and simulations play a vital role in guiding the design and synthesis of polymer materials. Specifically, coarse-grained (CG) models have been valuable in studies aimed at understanding or predicting structure at a broad range of length scales (e.g., chain conformations, phase-separated domains, grain boundaries between domains) within polymer blends and polymer nanocomposites. However, most of the CG polymer models are incapable of capturing directional interactions such as hydrogen bonds. In recent work, we addressed this limitation by developing a generic CG model that captured directional interactions between monomers using a combination of bonded potentials and isotropic non-bonded interaction potentials. Using this model we were able to study the impact of directional (e.g., hydrogen-bonding) interactions on the polymer chain conformations and polymer nanocomposite morphology. In this talk, we will present our ongoing work to extend that generic CG polymer model to capture hydrogen bonding in specific polymer chemistries. Focusing on poly(vinyl-4-phenol) and poly(vinyl-2-pyridine) homopolymers and poly(styrene-vinyl-4-phenol) and poly(styrene-vinyl-2-pyridine) copolymers, we will highlight the modifications needed in our generic CG model. We use atomistic molecular dynamics simulation results, specifically bonded and nonbonded degrees of freedom from isolated and pairs of oligomers, to guide us in these CG model modifications. We also explore multiple atomistic-to-CG mapping schemes to show the extent of modifications needed as the CG model gets coarser. <br/>

Development of coarse-grained models for polymer chemistries capable of hydrogen bonding

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.