Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes)

Clark, Jennifer A.; Santiso, Erik E.; Frischknecht, Amalie L.

doi:10.1063/1.5116684

Title: Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes)

Journal Article · Sat Sep 14 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5116684· OSTI ID:1570275

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Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); North Carolina State Univ., Raleigh, NC (United States)
North Carolina State Univ., Raleigh, NC (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

A coarse-grained model previously used to simulate Nafion using dissipative particle dynamics (DPD) is modified to describe sulfonated Diels-Alder poly(phenylene) (SDAPP) polymers. The model includes a proton-hopping mechanism similar to the Grotthuss mechanism. The intramolecular parameters for SDAPP are derived from atomistic molecular dynamics (MD) simulation using the iterative Boltzmann inversion. The polymer radii of gyration, domain morphologies, and cluster distributions obtained from our DPD model are in good agreement with previous atomistic MD simulations. As found in the atomistic simulations, the DPD simulations predict that the SDAPP nanophase separates into hydrophobic polymer domains and hydrophilic domains that percolate through the system at sufficiently high sulfonation and hydration levels. Increasing sulfonation and/or hydration leads to larger proton and water diffusion constants, in agreement with experimental measurements in SDAPP. In the DPD simulations, the proton hopping (Grotthuss) mechanism becomes important as sulfonation and hydration increase, in qualitative agreement with experiment. The turning on of the hopping mechanism also roughly correlates with the point at which the DPD simulations exhibit clear percolated, hydrophilic domains, demonstrating the important effects of morphology on proton transport.

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Research Organization:: Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1570275

Alternate ID(s):: OSTI ID: 1560762

Report Number(s):: SAND-2019-10813J; 679349; TRN: US2001252

Journal Information:: Journal of Chemical Physics, Vol. 151, Issue 10; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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