Effect of Nanoparticles Surface Bonding and Aspect Ratio on Mechanical Properties of Highly Cross-Linked Epoxy Nanocomposites: Mesoscopic Simulations

The paper aims to study the mechanical properties of epoxy resin filled with clay nanoparticles (NPs), depending on their shapes and content on the surface of a modifying agent capable of forming covalent bonds with a polymer. The cylindrical clay nanoparticles with equal volume and different aspect...

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Autores principales:	Maxim D. Malyshev, Daria V. Guseva, Valentina V. Vasilevskaya, Pavel V. Komarov
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	polymer nanocomposites mesoscale simulations polymer networks nanoparticles surface modifier Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
Acceso en línea:	https://doaj.org/article/91b38958a9b649c08c791b1d963f4c4b
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spelling	oai:doaj.org-article:91b38958a9b649c08c791b1d963f4c4b2021-11-11T18:09:59ZEffect of Nanoparticles Surface Bonding and Aspect Ratio on Mechanical Properties of Highly Cross-Linked Epoxy Nanocomposites: Mesoscopic Simulations10.3390/ma142166371996-1944https://doaj.org/article/91b38958a9b649c08c791b1d963f4c4b2021-11-01T00:00:00Zhttps://www.mdpi.com/1996-1944/14/21/6637https://doaj.org/toc/1996-1944The paper aims to study the mechanical properties of epoxy resin filled with clay nanoparticles (NPs), depending on their shapes and content on the surface of a modifying agent capable of forming covalent bonds with a polymer. The cylindrical clay nanoparticles with equal volume and different aspects ratios (disks, barrel, and stick) are addressed. The NPs’ bonding ratio with the polymer (<i>RGC</i>) is determined by the fraction of reactive groups and conversion time and varies from <i>RGC</i> = 0 (non-bonded nanoparticles) to <i>RGC</i> = 0.65 (more than half of the surface groups are linked with the polymer matrix). The performed simulations show the so-called load-bearing chains (LBCs) of chemically cross-linked monomers and modified nanoparticles to determine the mechanical properties of the simulated composites. The introduction of nanoparticles leads to the breaking of such chains, and the chemical cross-linking of NPs with the polymer matrix restores the LBCs and strengthens the composite. At small values of <i>RGC</i>, the largest value of the elastic modulus is found for systems filled with nanoparticles having the smallest surface area, and at high values of <i>RGC</i>, on the contrary, the systems containing disk-shaped particles with the largest surface area have a larger elastic modulus than the others. All calculations are performed within the framework of a mesoscopic model based on accurate mapping of the atomistic structures of the polymer matrix and nanoparticles into coarse-grained representations, which, if necessary, allow reverse data mapping and quantitative assessment of the state of the filled epoxy resin. On the other hand, the obtained data can be used to design the functional materials with specified mechanical properties based on other practically significant polymer matrices and nanofillers.Maxim D. MalyshevDaria V. GusevaValentina V. VasilevskayaPavel V. KomarovMDPI AGarticlepolymer nanocompositesmesoscale simulationspolymer networksnanoparticlessurface modifierTechnologyTElectrical engineering. Electronics. Nuclear engineeringTK1-9971Engineering (General). Civil engineering (General)TA1-2040MicroscopyQH201-278.5Descriptive and experimental mechanicsQC120-168.85ENMaterials, Vol 14, Iss 6637, p 6637 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	polymer nanocomposites mesoscale simulations polymer networks nanoparticles surface modifier Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
spellingShingle	polymer nanocomposites mesoscale simulations polymer networks nanoparticles surface modifier Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85 Maxim D. Malyshev Daria V. Guseva Valentina V. Vasilevskaya Pavel V. Komarov Effect of Nanoparticles Surface Bonding and Aspect Ratio on Mechanical Properties of Highly Cross-Linked Epoxy Nanocomposites: Mesoscopic Simulations
description	The paper aims to study the mechanical properties of epoxy resin filled with clay nanoparticles (NPs), depending on their shapes and content on the surface of a modifying agent capable of forming covalent bonds with a polymer. The cylindrical clay nanoparticles with equal volume and different aspects ratios (disks, barrel, and stick) are addressed. The NPs’ bonding ratio with the polymer (<i>RGC</i>) is determined by the fraction of reactive groups and conversion time and varies from <i>RGC</i> = 0 (non-bonded nanoparticles) to <i>RGC</i> = 0.65 (more than half of the surface groups are linked with the polymer matrix). The performed simulations show the so-called load-bearing chains (LBCs) of chemically cross-linked monomers and modified nanoparticles to determine the mechanical properties of the simulated composites. The introduction of nanoparticles leads to the breaking of such chains, and the chemical cross-linking of NPs with the polymer matrix restores the LBCs and strengthens the composite. At small values of <i>RGC</i>, the largest value of the elastic modulus is found for systems filled with nanoparticles having the smallest surface area, and at high values of <i>RGC</i>, on the contrary, the systems containing disk-shaped particles with the largest surface area have a larger elastic modulus than the others. All calculations are performed within the framework of a mesoscopic model based on accurate mapping of the atomistic structures of the polymer matrix and nanoparticles into coarse-grained representations, which, if necessary, allow reverse data mapping and quantitative assessment of the state of the filled epoxy resin. On the other hand, the obtained data can be used to design the functional materials with specified mechanical properties based on other practically significant polymer matrices and nanofillers.
format	article
author	Maxim D. Malyshev Daria V. Guseva Valentina V. Vasilevskaya Pavel V. Komarov
author_facet	Maxim D. Malyshev Daria V. Guseva Valentina V. Vasilevskaya Pavel V. Komarov
author_sort	Maxim D. Malyshev
title	Effect of Nanoparticles Surface Bonding and Aspect Ratio on Mechanical Properties of Highly Cross-Linked Epoxy Nanocomposites: Mesoscopic Simulations
title_short	Effect of Nanoparticles Surface Bonding and Aspect Ratio on Mechanical Properties of Highly Cross-Linked Epoxy Nanocomposites: Mesoscopic Simulations
title_full	Effect of Nanoparticles Surface Bonding and Aspect Ratio on Mechanical Properties of Highly Cross-Linked Epoxy Nanocomposites: Mesoscopic Simulations
title_fullStr	Effect of Nanoparticles Surface Bonding and Aspect Ratio on Mechanical Properties of Highly Cross-Linked Epoxy Nanocomposites: Mesoscopic Simulations
title_full_unstemmed	Effect of Nanoparticles Surface Bonding and Aspect Ratio on Mechanical Properties of Highly Cross-Linked Epoxy Nanocomposites: Mesoscopic Simulations
title_sort	effect of nanoparticles surface bonding and aspect ratio on mechanical properties of highly cross-linked epoxy nanocomposites: mesoscopic simulations
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/91b38958a9b649c08c791b1d963f4c4b
work_keys_str_mv	AT maximdmalyshev effectofnanoparticlessurfacebondingandaspectratioonmechanicalpropertiesofhighlycrosslinkedepoxynanocompositesmesoscopicsimulations AT dariavguseva effectofnanoparticlessurfacebondingandaspectratioonmechanicalpropertiesofhighlycrosslinkedepoxynanocompositesmesoscopicsimulations AT valentinavvasilevskaya effectofnanoparticlessurfacebondingandaspectratioonmechanicalpropertiesofhighlycrosslinkedepoxynanocompositesmesoscopicsimulations AT pavelvkomarov effectofnanoparticlessurfacebondingandaspectratioonmechanicalpropertiesofhighlycrosslinkedepoxynanocompositesmesoscopicsimulations
_version_	1718431898916618240

Effect of Nanoparticles Surface Bonding and Aspect Ratio on Mechanical Properties of Highly Cross-Linked Epoxy Nanocomposites: Mesoscopic Simulations

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