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Thermoset Polymer Matrix Structure and Properties: Coarse-Grained Simulations
The formation of a thermoset polymer network is a complex process with great variability. In this study, we used dissipative particle dynamics and graph theory tools to investigate the curing process and network topology of a phthalonitrile thermoset to reveal the influence of initiator and plastici...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6401891/ https://www.ncbi.nlm.nih.gov/pubmed/30960020 http://dx.doi.org/10.3390/polym11010036 |
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author | Rudyak, Vladimir Yu. Efimova, Elizaveta A. Guseva, Daria V. Chertovich, Alexander V. |
author_facet | Rudyak, Vladimir Yu. Efimova, Elizaveta A. Guseva, Daria V. Chertovich, Alexander V. |
author_sort | Rudyak, Vladimir Yu. |
collection | PubMed |
description | The formation of a thermoset polymer network is a complex process with great variability. In this study, we used dissipative particle dynamics and graph theory tools to investigate the curing process and network topology of a phthalonitrile thermoset to reveal the influence of initiator and plasticizer concentration on its properties. We also propose a novel way to characterize the network topology on the basis of two independent characteristics: simple cycle length (which is mainly affected by the initiator amount) and the number of simple cycles passing through a single covalent bond (which is determined primarily by plasticizer concentration). These values can be treated in the more familiar terms of network “mesh size” and “sponginess”, correspondingly. The combination of these two topological parameters allows one to characterize any given network in an implicit but precise way and predict the resulting network properties, including the mechanical modulus. We believe that the same approach could be useful for other polymer networks as well, including rubbers and gels. |
format | Online Article Text |
id | pubmed-6401891 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-64018912019-04-02 Thermoset Polymer Matrix Structure and Properties: Coarse-Grained Simulations Rudyak, Vladimir Yu. Efimova, Elizaveta A. Guseva, Daria V. Chertovich, Alexander V. Polymers (Basel) Article The formation of a thermoset polymer network is a complex process with great variability. In this study, we used dissipative particle dynamics and graph theory tools to investigate the curing process and network topology of a phthalonitrile thermoset to reveal the influence of initiator and plasticizer concentration on its properties. We also propose a novel way to characterize the network topology on the basis of two independent characteristics: simple cycle length (which is mainly affected by the initiator amount) and the number of simple cycles passing through a single covalent bond (which is determined primarily by plasticizer concentration). These values can be treated in the more familiar terms of network “mesh size” and “sponginess”, correspondingly. The combination of these two topological parameters allows one to characterize any given network in an implicit but precise way and predict the resulting network properties, including the mechanical modulus. We believe that the same approach could be useful for other polymer networks as well, including rubbers and gels. MDPI 2018-12-27 /pmc/articles/PMC6401891/ /pubmed/30960020 http://dx.doi.org/10.3390/polym11010036 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Rudyak, Vladimir Yu. Efimova, Elizaveta A. Guseva, Daria V. Chertovich, Alexander V. Thermoset Polymer Matrix Structure and Properties: Coarse-Grained Simulations |
title | Thermoset Polymer Matrix Structure and Properties: Coarse-Grained Simulations |
title_full | Thermoset Polymer Matrix Structure and Properties: Coarse-Grained Simulations |
title_fullStr | Thermoset Polymer Matrix Structure and Properties: Coarse-Grained Simulations |
title_full_unstemmed | Thermoset Polymer Matrix Structure and Properties: Coarse-Grained Simulations |
title_short | Thermoset Polymer Matrix Structure and Properties: Coarse-Grained Simulations |
title_sort | thermoset polymer matrix structure and properties: coarse-grained simulations |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6401891/ https://www.ncbi.nlm.nih.gov/pubmed/30960020 http://dx.doi.org/10.3390/polym11010036 |
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