Role of the Carbon Nanotube Junction in the Mechanical Performance of Carbon Nanotube/Polyethylene Nanocomposites: A Molecular Dynamics Study
Carbon nanotube (CNT)-based networks are promising reinforcements for polymer nanocomposites without the issue of CNT agglomeration. In this study, the CNT junction, a vital and representative structure of CNT-based networks, was applied as the reinforcement of the polyethylene (PE) matrix. The tens...
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MDPI AG
2024-03-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/14/6/520 |
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| author | Xian Shi Xiaoqiao He Xuefeng Liu |
| author_facet | Xian Shi Xiaoqiao He Xuefeng Liu |
| author_sort | Xian Shi |
| collection | DOAJ |
| description | Carbon nanotube (CNT)-based networks are promising reinforcements for polymer nanocomposites without the issue of CNT agglomeration. In this study, the CNT junction, a vital and representative structure of CNT-based networks, was applied as the reinforcement of the polyethylene (PE) matrix. The tensile properties of the CNT-junction/PE nanocomposite were investigated via molecular dynamics (MD) simulations and compared with those of pure PE matrix and conventional CNT/PE nanocomposites. The CNT junction was found to significantly increase the mechanical properties of the PE matrix. The Young’s modulus, yield strength, and toughness rose by 500%, 100%, and 200%, respectively. This mechanism is related to the enhanced interfacial energy, which makes the polymer matrix denser and stimulates the bond and angle deformations of the polymer chains. Furthermore, the CNT junction demonstrated a more profitable reinforcement efficiency compared to conventional straight CNTs in the PE matrix. Compared to the ordinary CNT/PE model, the improvements in the Young’s modulus and toughness induced by the CNT junction were up to 60% and 25%. This is attributed to the reduced mobility induced by the geometry of the CNT junction and stronger interfacial interactions provided by the Stone–Wales defects of the CNT junction, slowing down the void propagation of the nanocomposite. With the understanding of the beneficial reinforcing effect of the CNT junction, this study provides valuable insights for the design and application of CNT-based networks in polymer nanocomposites. |
| first_indexed | 2024-04-24T17:57:25Z |
| format | Article |
| id | doaj.art-9b01473b2a5544748c7b9c17c13d5a39 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-04-24T17:57:25Z |
| publishDate | 2024-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-9b01473b2a5544748c7b9c17c13d5a392024-03-27T13:57:35ZengMDPI AGNanomaterials2079-49912024-03-0114652010.3390/nano14060520Role of the Carbon Nanotube Junction in the Mechanical Performance of Carbon Nanotube/Polyethylene Nanocomposites: A Molecular Dynamics StudyXian Shi0Xiaoqiao He1Xuefeng Liu2School of Civil Engineering, Suzhou University of Science and Technology, Suzhou 215009, ChinaDepartment of Architecture and Civil Engineering, City University of Hong Kong, Tat Chee Avenue, Hong KongCollege of Hydraulic and Environmental Engineering, China Three Gorges University, Yichang 443002, ChinaCarbon nanotube (CNT)-based networks are promising reinforcements for polymer nanocomposites without the issue of CNT agglomeration. In this study, the CNT junction, a vital and representative structure of CNT-based networks, was applied as the reinforcement of the polyethylene (PE) matrix. The tensile properties of the CNT-junction/PE nanocomposite were investigated via molecular dynamics (MD) simulations and compared with those of pure PE matrix and conventional CNT/PE nanocomposites. The CNT junction was found to significantly increase the mechanical properties of the PE matrix. The Young’s modulus, yield strength, and toughness rose by 500%, 100%, and 200%, respectively. This mechanism is related to the enhanced interfacial energy, which makes the polymer matrix denser and stimulates the bond and angle deformations of the polymer chains. Furthermore, the CNT junction demonstrated a more profitable reinforcement efficiency compared to conventional straight CNTs in the PE matrix. Compared to the ordinary CNT/PE model, the improvements in the Young’s modulus and toughness induced by the CNT junction were up to 60% and 25%. This is attributed to the reduced mobility induced by the geometry of the CNT junction and stronger interfacial interactions provided by the Stone–Wales defects of the CNT junction, slowing down the void propagation of the nanocomposite. With the understanding of the beneficial reinforcing effect of the CNT junction, this study provides valuable insights for the design and application of CNT-based networks in polymer nanocomposites.https://www.mdpi.com/2079-4991/14/6/520CNTpolymernanocompositemolecular dynamicsmechanical performance |
| spellingShingle | Xian Shi Xiaoqiao He Xuefeng Liu Role of the Carbon Nanotube Junction in the Mechanical Performance of Carbon Nanotube/Polyethylene Nanocomposites: A Molecular Dynamics Study Nanomaterials CNT polymer nanocomposite molecular dynamics mechanical performance |
| title | Role of the Carbon Nanotube Junction in the Mechanical Performance of Carbon Nanotube/Polyethylene Nanocomposites: A Molecular Dynamics Study |
| title_full | Role of the Carbon Nanotube Junction in the Mechanical Performance of Carbon Nanotube/Polyethylene Nanocomposites: A Molecular Dynamics Study |
| title_fullStr | Role of the Carbon Nanotube Junction in the Mechanical Performance of Carbon Nanotube/Polyethylene Nanocomposites: A Molecular Dynamics Study |
| title_full_unstemmed | Role of the Carbon Nanotube Junction in the Mechanical Performance of Carbon Nanotube/Polyethylene Nanocomposites: A Molecular Dynamics Study |
| title_short | Role of the Carbon Nanotube Junction in the Mechanical Performance of Carbon Nanotube/Polyethylene Nanocomposites: A Molecular Dynamics Study |
| title_sort | role of the carbon nanotube junction in the mechanical performance of carbon nanotube polyethylene nanocomposites a molecular dynamics study |
| topic | CNT polymer nanocomposite molecular dynamics mechanical performance |
| url | https://www.mdpi.com/2079-4991/14/6/520 |
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