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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...

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Autores principales: Wang, Zepeng, Su, Minglong, Duan, Xinwu, Yao, Xiulong, Han, Xiaoying, Song, Junping, Ma, Lianxiang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
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.
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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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