Development of Coarse-Grained Models for Poly(4-vinylphenol) and Poly(2-vinylpyridine): Polymer Chemistries with Hydrogen Bonding

Kapoor, Utkarsh; Kulshreshtha, Arjita; Jayaraman, Arthi

doi:10.3390/polym12112764

Development of Coarse-Grained Models for Poly(4-vinylphenol) and Poly(2-vinylpyridine): Polymer Chemistries with Hydrogen Bonding

Journal Article · Sun Nov 22 23:00:00 EST 2020 · Polymers

DOI:https://doi.org/10.3390/polym12112764· OSTI ID:2394669

; Kulshreshtha, Arjita;

In this paper, we identify the modifications needed in a recently developed generic coarse-grained (CG) model that captured directional interactions in polymers to specifically represent two exemplary hydrogen bonding polymer chemistries—poly(4-vinylphenol) and poly(2-vinylpyridine). We use atomistically observed monomer-level structures (e.g., bond, angle and torsion distribution) and chain structures (e.g., end-to-end distance distribution and persistence length) of poly(4-vinylphenol) and poly(2-vinylpyridine) in an explicitly represented good solvent (tetrahydrofuran) to identify the appropriate modifications in the generic CG model in implicit solvent. For both chemistries, the modified CG model is developed based on atomistic simulations of a single 24-mer chain. This modified CG model is then used to simulate longer (36-mer) and shorter (18-mer and 12-mer) chain lengths and compared against the corresponding atomistic simulation results. We find that with one to two simple modifications (e.g., incorporating intra-chain attraction, torsional constraint) to the generic CG model, we are able to reproduce atomistically observed bond, angle and torsion distributions, persistence length, and end-to-end distance distribution for chain lengths ranging from 12 to 36 monomers. We also show that this modified CG model, meant to reproduce atomistic structure, does not reproduce atomistically observed chain relaxation and hydrogen bond dynamics, as expected. Simulations with the modified CG model have significantly faster chain relaxation than atomistic simulations and slower decorrelation of formed hydrogen bonds than in atomistic simulations, with no apparent dependence on chain length.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0017753

OSTI ID:: 2394669

Alternate ID(s):: OSTI ID: 1852415

Journal Information:: Polymers, Journal Name: Polymers Journal Issue: 11 Vol. 12; ISSN POLYCK; ISSN 2073-4360

Publisher:: MDPI AGCopyright Statement

Country of Publication:: Switzerland

Language:: English

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