964 lines
80 KiB
Text
964 lines
80 KiB
Text
<!DOCTYPE html>
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<html lang="en" dir="ltr" prefix="content: http://purl.org/rss/1.0/modules/content/ dc: http://purl.org/dc/terms/ foaf: http://xmlns.com/foaf/0.1/ og: http://ogp.me/ns# rdfs: http://www.w3.org/2000/01/rdf-schema# schema: http://schema.org/ sioc: http://rdfs.org/sioc/ns# sioct: http://rdfs.org/sioc/types# skos: http://www.w3.org/2004/02/skos/core# xsd: http://www.w3.org/2001/XMLSchema# ">
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<head>
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<h1 class="nist-page__title">Chain and Ion Dynamics in Precise Polyethylene Ionomers</h1>
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<div class="nist-field__label">Published</div>
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<div class="nist-field__item"><time datetime="2019-10-11T12:00:00Z">October 11, 2019</time>
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<h3 class="nist-field__label">Author(s)</h3>
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<div class="nist-field__item"><span class="nist-author">Christopher L. Soles</span>, Amalie Frischknecht, Benjamin Paren, Robert Middleton, Karen Winey, Jason Koski, <span class="nist-author">Madhu Sudan Tyagi</span>, <span class="nist-author"> Jacob Daniel Tarver</span></div>
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<h3>Abstract</h3>
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We analyze the dynamics from microsecond-long, atomistic molecular dynamics (MD) simulations of a series of precise poly(ethylene-co-acrylic acid) ionomers neutralized with lithium, with three different spacer lengths between acid groups on the ionomers and at two temperatures. At short times, the intermediate structure factor calculated from the MD simulations is in reasonable agreement with quasi-elastic neutron scattering data for partially neutralized ionomers. For ionomers that are 100% neutralized with lithium, the simulations reveal three dynamic processes in the chain dynamics. The fast process corresponds to hydration librations, the medium-time process corresponds to local conformational motions of the portions of the chains between ionic aggregates, and the long-time process corresponds to relaxation of the ionic aggregates. At 600 K the dynamics are sufficiently fast to observe the early stages of lithium ion motion and ionic aggregate rearrangements. In the partially neutralized ionomers with isolated ionic aggregates, the Li-ion containing aggregates rearrange by a process of merging and breaking up, similar to what has been observed in coarse- grained simulations. In the 100% neutralized ionomers that contain percolated ionic aggregates, the chains remain pinned by the percolated aggregate at long times, but the lithium ions are able to move along the percolated aggregate.
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<div class="nist-field__item">Macromolecules</div>
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<div class="nist-field__item"><a href="https://doi.org/10.1021/acs.macromol.9b01712" target="_blank">https://doi.org/10.1021/acs.macromol.9b01712</a></div>
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<h3 class="nist-field__label">Keywords</h3>
|
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<div class="nist-field__item">polyelectrolyte, ionomer, ion transport, neutron scattering, energy storage, molecular dynamics, simulation</div>
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<article class="bibcite-reference">
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<div class="bibcite-citation">
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Soles, C.
|
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, Frischknecht, A.
|
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, Paren, B.
|
||
, Middleton, R.
|
||
, Winey, K.
|
||
, Koski, J.
|
||
, , M.
|
||
and , J.
|
||
|
||
(2019),
|
||
Chain and Ion Dynamics in Precise Polyethylene Ionomers, Macromolecules, [online], https://doi.org/10.1021/acs.macromol.9b01712
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(Accessed March 4, 2025)
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If you have any questions about this publication or are having problems accessing it, please contact <a href="mailto:reflib@nist.gov" class="usa-link">reflib@nist.gov</a>.
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Created October 11, 2019, Updated April 24, 2020
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