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Molecular Dynamics Simulation of the Thermomechanical and Tribological Properties of Graphene-Reinforced Natural Rubber Nanocomposites
The thermomechanical and tribological properties of graphene (GNS)-reinforced NR were investigated using molecular dynamics (MD) simulations. The amorphous molecular dynamics models of two nanocomposites, i.e., natural rubber (pure NR) and graphene/natural rubber (GNS/NR), were established. In addit...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9739364/ https://www.ncbi.nlm.nih.gov/pubmed/36501452 http://dx.doi.org/10.3390/polym14235056 |
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author | Wang, Zepeng Su, Minglong Duan, Xinwu Yao, Xiulong Han, Xiaoying Song, Junping Ma, Lianxiang |
author_facet | Wang, Zepeng Su, Minglong Duan, Xinwu Yao, Xiulong Han, Xiaoying Song, Junping Ma, Lianxiang |
author_sort | Wang, Zepeng |
collection | PubMed |
description | The thermomechanical and tribological properties of graphene (GNS)-reinforced NR were investigated using molecular dynamics (MD) simulations. The amorphous molecular dynamics models of two nanocomposites, i.e., natural rubber (pure NR) and graphene/natural rubber (GNS/NR), were established. In addition, the thermodynamic properties of the two materials, before and after the incorporation of graphene into the natural rubber matrix, were investigated through analytical comparison. The results showed that after the graphene was added to the rubber matrix as a reinforcing material, the elastic modulus and shear modulus were increased by 110% and 94.8%, respectively, the tensile property was increased by 178%, the overall thermal conductivity of the composite system was increased by 59%, the glass transition temperature increased from 223 K to 236 K, and the rigidity of the material matrix was significantly improved. The inherent interactions and wear mechanisms of the polymer nanocomposites were discussed at the atomic scale by analyzing the changes in temperature, atomic velocity, relative atomic concentration, and radial distribution functions at the friction interface in the thickness direction. |
format | Online Article Text |
id | pubmed-9739364 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-97393642022-12-11 Molecular Dynamics Simulation of the Thermomechanical and Tribological Properties of Graphene-Reinforced Natural Rubber Nanocomposites Wang, Zepeng Su, Minglong Duan, Xinwu Yao, Xiulong Han, Xiaoying Song, Junping Ma, Lianxiang Polymers (Basel) Article The thermomechanical and tribological properties of graphene (GNS)-reinforced NR were investigated using molecular dynamics (MD) simulations. The amorphous molecular dynamics models of two nanocomposites, i.e., natural rubber (pure NR) and graphene/natural rubber (GNS/NR), were established. In addition, the thermodynamic properties of the two materials, before and after the incorporation of graphene into the natural rubber matrix, were investigated through analytical comparison. The results showed that after the graphene was added to the rubber matrix as a reinforcing material, the elastic modulus and shear modulus were increased by 110% and 94.8%, respectively, the tensile property was increased by 178%, the overall thermal conductivity of the composite system was increased by 59%, the glass transition temperature increased from 223 K to 236 K, and the rigidity of the material matrix was significantly improved. The inherent interactions and wear mechanisms of the polymer nanocomposites were discussed at the atomic scale by analyzing the changes in temperature, atomic velocity, relative atomic concentration, and radial distribution functions at the friction interface in the thickness direction. MDPI 2022-11-22 /pmc/articles/PMC9739364/ /pubmed/36501452 http://dx.doi.org/10.3390/polym14235056 Text en © 2022 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 Wang, Zepeng Su, Minglong Duan, Xinwu Yao, Xiulong Han, Xiaoying Song, Junping Ma, Lianxiang Molecular Dynamics Simulation of the Thermomechanical and Tribological Properties of Graphene-Reinforced Natural Rubber Nanocomposites |
title | Molecular Dynamics Simulation of the Thermomechanical and Tribological Properties of Graphene-Reinforced Natural Rubber Nanocomposites |
title_full | Molecular Dynamics Simulation of the Thermomechanical and Tribological Properties of Graphene-Reinforced Natural Rubber Nanocomposites |
title_fullStr | Molecular Dynamics Simulation of the Thermomechanical and Tribological Properties of Graphene-Reinforced Natural Rubber Nanocomposites |
title_full_unstemmed | Molecular Dynamics Simulation of the Thermomechanical and Tribological Properties of Graphene-Reinforced Natural Rubber Nanocomposites |
title_short | Molecular Dynamics Simulation of the Thermomechanical and Tribological Properties of Graphene-Reinforced Natural Rubber Nanocomposites |
title_sort | molecular dynamics simulation of the thermomechanical and tribological properties of graphene-reinforced natural rubber nanocomposites |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9739364/ https://www.ncbi.nlm.nih.gov/pubmed/36501452 http://dx.doi.org/10.3390/polym14235056 |
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