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Mechanical Properties of Polypropylene–Cellulose Biocomposites: Molecular Dynamics Simulations Combined with Constant Strain Method

The use of biocomposites is increasing due to their recyclability, biodegradability, and decreased CO(2) emission levels compared to pure polyolefin plastics. Furthermore, suitably engineered biocomposites can provide, for example, superior mechanical properties for various applications. However, th...

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Detalles Bibliográficos
Autores principales: Möttönen, Nea B., Karttunen, Antti J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9921334/
https://www.ncbi.nlm.nih.gov/pubmed/36770782
http://dx.doi.org/10.3390/molecules28031115
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author Möttönen, Nea B.
Karttunen, Antti J.
author_facet Möttönen, Nea B.
Karttunen, Antti J.
author_sort Möttönen, Nea B.
collection PubMed
description The use of biocomposites is increasing due to their recyclability, biodegradability, and decreased CO(2) emission levels compared to pure polyolefin plastics. Furthermore, suitably engineered biocomposites can provide, for example, superior mechanical properties for various applications. However, the correlations between the atomic-level structure and mechanical properties of most biocomposites are not yet understood. Atomistic molecular dynamics (MD) simulations provide a powerful way to examine the atomic-level structure and mechanical properties of biocomposites. In this study, polypropylene–cellulose biocomposites were examined using maleic anhydride grafted polypropylene (PP-MAH) as a coupling agent. The biocomposites were studied with the Materials Studio program package and COMPASSII force field, using the constant strain approach for mechanical properties. The results were comparable to the experimental literature values, showing that that MD can be applied to study the atomic-level structure–property correlations of polypropylene–cellulose biocomposites.
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spelling pubmed-99213342023-02-12 Mechanical Properties of Polypropylene–Cellulose Biocomposites: Molecular Dynamics Simulations Combined with Constant Strain Method Möttönen, Nea B. Karttunen, Antti J. Molecules Article The use of biocomposites is increasing due to their recyclability, biodegradability, and decreased CO(2) emission levels compared to pure polyolefin plastics. Furthermore, suitably engineered biocomposites can provide, for example, superior mechanical properties for various applications. However, the correlations between the atomic-level structure and mechanical properties of most biocomposites are not yet understood. Atomistic molecular dynamics (MD) simulations provide a powerful way to examine the atomic-level structure and mechanical properties of biocomposites. In this study, polypropylene–cellulose biocomposites were examined using maleic anhydride grafted polypropylene (PP-MAH) as a coupling agent. The biocomposites were studied with the Materials Studio program package and COMPASSII force field, using the constant strain approach for mechanical properties. The results were comparable to the experimental literature values, showing that that MD can be applied to study the atomic-level structure–property correlations of polypropylene–cellulose biocomposites. MDPI 2023-01-22 /pmc/articles/PMC9921334/ /pubmed/36770782 http://dx.doi.org/10.3390/molecules28031115 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/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 (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Möttönen, Nea B.
Karttunen, Antti J.
Mechanical Properties of Polypropylene–Cellulose Biocomposites: Molecular Dynamics Simulations Combined with Constant Strain Method
title Mechanical Properties of Polypropylene–Cellulose Biocomposites: Molecular Dynamics Simulations Combined with Constant Strain Method
title_full Mechanical Properties of Polypropylene–Cellulose Biocomposites: Molecular Dynamics Simulations Combined with Constant Strain Method
title_fullStr Mechanical Properties of Polypropylene–Cellulose Biocomposites: Molecular Dynamics Simulations Combined with Constant Strain Method
title_full_unstemmed Mechanical Properties of Polypropylene–Cellulose Biocomposites: Molecular Dynamics Simulations Combined with Constant Strain Method
title_short Mechanical Properties of Polypropylene–Cellulose Biocomposites: Molecular Dynamics Simulations Combined with Constant Strain Method
title_sort mechanical properties of polypropylene–cellulose biocomposites: molecular dynamics simulations combined with constant strain method
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9921334/
https://www.ncbi.nlm.nih.gov/pubmed/36770782
http://dx.doi.org/10.3390/molecules28031115
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