(66e) Development of Coarse-Grained Polymer Models for Chemistries with Hydrogen Bonding Capability

Functional materials engineered with polymer chemistries capable of specific and directional interactions, like hydrogen bonds, exhibit unique structural organization and dynamics. In particular, the morphology (i.e., shape, size and local arrangements of the assembled supramolecular structures) and thermodynamics within these materials can be tuned by tailoring the placement of hydrogen bond acceptor and donor atoms at strategic locations along the polymer chain(s). Even though simulations with atomistic and existing coarse-grained (CG) models have been valuable in understanding or predicting structure within polymeric systems, they either lack the ability to simulate large length and time scales (in atomistic models) or lack the monomer-level directionality imparted by such interactions (in CG models). In this talk, we will present our recent work extending a previously published generic CG polymer model that captures the directionality of hydrogen bonding interactions within polymers [1] to represent two specific polymer chemistries, poly(vinyl-4-phenol) and poly(vinyl-2-pyridine) homopolymers. We will highlight the modifications needed to the generic CG model to reproduce atomistically observed structure and conformations for these two chemistries.

[1] Kulshreshtha, A.; Modica, K. J.; Jayaraman, A. Impact of Hydrogen Bonding Interactions on Graft-Matrix Wetting and Structure in Polymer Nanocomposites, Macromolecules 2019, 52 (7), 2725−2735.