Ionic Polymer Nanocomposites Subjected to Uniaxial Extension: A Nonequilibrium Molecular Dynamics Study

We explore the behavior of coarse-grained ionic polymer nanocomposites (IPNCs) under uniaxial extension up to 800% strain by means of nonequilibrium molecular dynamics simulations. We observe a simultaneous increase of stiffness and toughness of the IPNCs upon increasing the engineering strain rate,...

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Autores principales:	Ahmad Moghimikheirabadi, Argyrios V. Karatrantos, Martin Kröger
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	strain hardening elongation self-healing mechano-ionic switch solid polymer electrolyte Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/d6de34f93d944f33af100e395d524270
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spelling	oai:doaj.org-article:d6de34f93d944f33af100e395d5242702021-11-25T18:49:18ZIonic Polymer Nanocomposites Subjected to Uniaxial Extension: A Nonequilibrium Molecular Dynamics Study10.3390/polym132240012073-4360https://doaj.org/article/d6de34f93d944f33af100e395d5242702021-11-01T00:00:00Zhttps://www.mdpi.com/2073-4360/13/22/4001https://doaj.org/toc/2073-4360We explore the behavior of coarse-grained ionic polymer nanocomposites (IPNCs) under uniaxial extension up to 800% strain by means of nonequilibrium molecular dynamics simulations. We observe a simultaneous increase of stiffness and toughness of the IPNCs upon increasing the engineering strain rate, in agreement with experimental observations. We reveal that the excellent toughness of the IPNCs originates from the electrostatic interaction between polymers and nanoparticles, and that it is not due to the mobility of the nanoparticles or the presence of polymer–polymer entanglements. During the extension, and depending on the nanoparticle volume fraction, polymer–nanoparticle ionic crosslinks are suppressed with the increase of strain rate and electrostatic strength, while the mean pore radius increases with strain rate and is altered by the nanoparticle volume fraction and electrostatic strength. At relatively low strain rates, IPNCs containing an entangled matrix exhibit self-strengthening behavior. We provide microscopic insight into the structural, conformational properties and crosslinks of IPNCs, also referred to as polymer nanocomposite electrolytes, accompanying their unusual mechanical behavior.Ahmad MoghimikheirabadiArgyrios V. KaratrantosMartin KrögerMDPI AGarticlestrain hardeningelongationself-healingmechano-ionic switchsolid polymer electrolyteOrganic chemistryQD241-441ENPolymers, Vol 13, Iss 4001, p 4001 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	strain hardening elongation self-healing mechano-ionic switch solid polymer electrolyte Organic chemistry QD241-441
spellingShingle	strain hardening elongation self-healing mechano-ionic switch solid polymer electrolyte Organic chemistry QD241-441 Ahmad Moghimikheirabadi Argyrios V. Karatrantos Martin Kröger Ionic Polymer Nanocomposites Subjected to Uniaxial Extension: A Nonequilibrium Molecular Dynamics Study
description	We explore the behavior of coarse-grained ionic polymer nanocomposites (IPNCs) under uniaxial extension up to 800% strain by means of nonequilibrium molecular dynamics simulations. We observe a simultaneous increase of stiffness and toughness of the IPNCs upon increasing the engineering strain rate, in agreement with experimental observations. We reveal that the excellent toughness of the IPNCs originates from the electrostatic interaction between polymers and nanoparticles, and that it is not due to the mobility of the nanoparticles or the presence of polymer–polymer entanglements. During the extension, and depending on the nanoparticle volume fraction, polymer–nanoparticle ionic crosslinks are suppressed with the increase of strain rate and electrostatic strength, while the mean pore radius increases with strain rate and is altered by the nanoparticle volume fraction and electrostatic strength. At relatively low strain rates, IPNCs containing an entangled matrix exhibit self-strengthening behavior. We provide microscopic insight into the structural, conformational properties and crosslinks of IPNCs, also referred to as polymer nanocomposite electrolytes, accompanying their unusual mechanical behavior.
format	article
author	Ahmad Moghimikheirabadi Argyrios V. Karatrantos Martin Kröger
author_facet	Ahmad Moghimikheirabadi Argyrios V. Karatrantos Martin Kröger
author_sort	Ahmad Moghimikheirabadi
title	Ionic Polymer Nanocomposites Subjected to Uniaxial Extension: A Nonequilibrium Molecular Dynamics Study
title_short	Ionic Polymer Nanocomposites Subjected to Uniaxial Extension: A Nonequilibrium Molecular Dynamics Study
title_full	Ionic Polymer Nanocomposites Subjected to Uniaxial Extension: A Nonequilibrium Molecular Dynamics Study
title_fullStr	Ionic Polymer Nanocomposites Subjected to Uniaxial Extension: A Nonequilibrium Molecular Dynamics Study
title_full_unstemmed	Ionic Polymer Nanocomposites Subjected to Uniaxial Extension: A Nonequilibrium Molecular Dynamics Study
title_sort	ionic polymer nanocomposites subjected to uniaxial extension: a nonequilibrium molecular dynamics study
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/d6de34f93d944f33af100e395d524270
work_keys_str_mv	AT ahmadmoghimikheirabadi ionicpolymernanocompositessubjectedtouniaxialextensionanonequilibriummoleculardynamicsstudy AT argyriosvkaratrantos ionicpolymernanocompositessubjectedtouniaxialextensionanonequilibriummoleculardynamicsstudy AT martinkroger ionicpolymernanocompositessubjectedtouniaxialextensionanonequilibriummoleculardynamicsstudy
_version_	1718410680873254912

Ionic Polymer Nanocomposites Subjected to Uniaxial Extension: A Nonequilibrium Molecular Dynamics Study

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