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Explicit Polarization in Coarse-Grained Simulations of Ionomer Melts

Balzer, Christopher and Frischknecht, Amalie L. (2022) Explicit Polarization in Coarse-Grained Simulations of Ionomer Melts. Macromolecules, 55 (22). pp. 9980-9989. ISSN 0024-9297. doi:10.1021/acs.macromol.2c01608.

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The structure and morphology of ionic aggregates in ionomer melts significantly influence their ion transport properties. Understanding the underlying mechanisms and relevant time scales of ion transport can facilitate design of viable ionomer materials as single-ion conductors for energy applications. Previous studies have characterized the ionic aggregate structure, morphology, and dynamics using non-polarizable coarse-grained molecular dynamics (CGMD) simulations. In this work, we examine the role of polarization in ionomer melts by explicitly incorporating Drude oscillators in CGMD simulations. We systematically study the structure and dynamics of pendant ionomers, focusing on the comparison to non-polarizable systems. Polarization within the ion clusters leads to less overall ion structuring. On the aggregate scale, less ion structuring yields smaller ionic aggregates. The extent to which the clusters are smaller delicately depends on the strength of the electrostatic interactions (the dielectric constant). Under certain conditions, we find that the time scale for free counterion diffusion does not depend on the morphology, unlike that in a non-polarizable model.

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URLURL TypeDescription
Balzer, Christopher0000-0002-9767-8437
Frischknecht, Amalie L.0000-0003-2112-2587
Additional Information:The authors thank Karen Winey and Mark Stevens for helpful discussions. C.B. is supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Department of Energy Computational Science Graduate Fellowship, under award number DE-SC0020347. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. DOE’s National Nuclear Security Administration under contract DE-NA-0003525. The views expressed in the article do not necessarily represent the views of the U.S. DOE or the United States Government.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0020347
Department of Energy (DOE)DE-NA-0003525
Issue or Number:22
Record Number:CaltechAUTHORS:20221117-155838300.14
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:117908
Deposited By: Research Services Depository
Deposited On:30 Nov 2022 18:54
Last Modified:25 Jan 2023 22:54

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