Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Rudyak, Vladimir Yu., Efimova, Elizaveta A., Guseva, Daria V., Chertovich, Alexander V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
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
_version_ 1783400261143756800
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
work_keys_str_mv AT rudyakvladimiryu thermosetpolymermatrixstructureandpropertiescoarsegrainedsimulations
AT efimovaelizavetaa thermosetpolymermatrixstructureandpropertiescoarsegrainedsimulations
AT gusevadariav thermosetpolymermatrixstructureandpropertiescoarsegrainedsimulations
AT chertovichalexanderv thermosetpolymermatrixstructureandpropertiescoarsegrainedsimulations