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Dynamic and Static Mechanical Properties of Crosslinked Polymer Matrices: Multiscale Simulations and Experiments
We studied the static and dynamic mechanical properties of crosslinked polymer matrices using multiscale simulations and experiments. We continued to develop the multiscale methodology for generating atomistic polymer networks, and applied it to the case of phthalonitrile resin. The mechanical prope...
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/PMC6403808/ https://www.ncbi.nlm.nih.gov/pubmed/30960717 http://dx.doi.org/10.3390/polym10070792 |
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author | Guseva, Daria V. Rudyak, Vladimir Yu. Komarov, Pavel V. Bulgakov, Boris A. Babkin, Alexander V. Chertovich, Alexander V. |
author_facet | Guseva, Daria V. Rudyak, Vladimir Yu. Komarov, Pavel V. Bulgakov, Boris A. Babkin, Alexander V. Chertovich, Alexander V. |
author_sort | Guseva, Daria V. |
collection | PubMed |
description | We studied the static and dynamic mechanical properties of crosslinked polymer matrices using multiscale simulations and experiments. We continued to develop the multiscale methodology for generating atomistic polymer networks, and applied it to the case of phthalonitrile resin. The mechanical properties of the resulting networks were analyzed using atomistic molecular dynamics (MD) and dissipative particle dynamics (DPD). The Young’s and storage moduli increased with conversion, due both to the appearance of a network of covalent bonds, and to freezing of degrees of freedom and lowering of the glass transition temperature during crosslinking. The simulations’ data showed good quantitative agreement with experimental dynamic mechanical analysis measurements at temperatures below the glass transition. The data obtained in MD and DPD simulations at elevated temperatures were conformable. This makes it possible to use the suggested approach for the prediction of mechanical properties of a broad range of polymer matrices, including ones with high structural heterogeneity. |
format | Online Article Text |
id | pubmed-6403808 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-64038082019-04-02 Dynamic and Static Mechanical Properties of Crosslinked Polymer Matrices: Multiscale Simulations and Experiments Guseva, Daria V. Rudyak, Vladimir Yu. Komarov, Pavel V. Bulgakov, Boris A. Babkin, Alexander V. Chertovich, Alexander V. Polymers (Basel) Article We studied the static and dynamic mechanical properties of crosslinked polymer matrices using multiscale simulations and experiments. We continued to develop the multiscale methodology for generating atomistic polymer networks, and applied it to the case of phthalonitrile resin. The mechanical properties of the resulting networks were analyzed using atomistic molecular dynamics (MD) and dissipative particle dynamics (DPD). The Young’s and storage moduli increased with conversion, due both to the appearance of a network of covalent bonds, and to freezing of degrees of freedom and lowering of the glass transition temperature during crosslinking. The simulations’ data showed good quantitative agreement with experimental dynamic mechanical analysis measurements at temperatures below the glass transition. The data obtained in MD and DPD simulations at elevated temperatures were conformable. This makes it possible to use the suggested approach for the prediction of mechanical properties of a broad range of polymer matrices, including ones with high structural heterogeneity. MDPI 2018-07-19 /pmc/articles/PMC6403808/ /pubmed/30960717 http://dx.doi.org/10.3390/polym10070792 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 Guseva, Daria V. Rudyak, Vladimir Yu. Komarov, Pavel V. Bulgakov, Boris A. Babkin, Alexander V. Chertovich, Alexander V. Dynamic and Static Mechanical Properties of Crosslinked Polymer Matrices: Multiscale Simulations and Experiments |
title | Dynamic and Static Mechanical Properties of Crosslinked Polymer Matrices: Multiscale Simulations and Experiments |
title_full | Dynamic and Static Mechanical Properties of Crosslinked Polymer Matrices: Multiscale Simulations and Experiments |
title_fullStr | Dynamic and Static Mechanical Properties of Crosslinked Polymer Matrices: Multiscale Simulations and Experiments |
title_full_unstemmed | Dynamic and Static Mechanical Properties of Crosslinked Polymer Matrices: Multiscale Simulations and Experiments |
title_short | Dynamic and Static Mechanical Properties of Crosslinked Polymer Matrices: Multiscale Simulations and Experiments |
title_sort | dynamic and static mechanical properties of crosslinked polymer matrices: multiscale simulations and experiments |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6403808/ https://www.ncbi.nlm.nih.gov/pubmed/30960717 http://dx.doi.org/10.3390/polym10070792 |
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