An Atomistic Study of the Tensile Deformation of Carbon Nanotube–Polymethylmethacrylate Composites
There has been growing interest in polymer/carbon nanotube (CNT) composites due to an exceptional enhancement in mechanical, structural, thermal, and electronic properties resulting from a small percentage of CNTs. However, the performance of these composites is influenced by the type of polymer use...
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| Format: | Article |
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MDPI AG
2023-07-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/15/13/2956 |
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| author | Anshu Raj Sk Md Ahnaf Akif Alvi Khayrul Islam Mohammad Motalab Shuozhi Xu |
| author_facet | Anshu Raj Sk Md Ahnaf Akif Alvi Khayrul Islam Mohammad Motalab Shuozhi Xu |
| author_sort | Anshu Raj |
| collection | DOAJ |
| description | There has been growing interest in polymer/carbon nanotube (CNT) composites due to an exceptional enhancement in mechanical, structural, thermal, and electronic properties resulting from a small percentage of CNTs. However, the performance of these composites is influenced by the type of polymer used. PMMA is a polymer of particular interest among many other polymers because of its biomaterial applications due to its biocompatibility, non-toxicity, and non-biodegradability. In this research, we utilized a reactive force field to conduct molecular dynamics simulations to investigate changes in the mechanical properties of single-walled carbon nanotube (SWCNT)-reinforced Poly (methyl methacrylate) (PMMA) matrix composites. To explore the potential of SWCNT-reinforced PMMA composites in these applications, we conducted simulations with varying CNT diameters (0.542–1.08 nm), CNT volume fractions (8.1–16.5%), and temperatures (100 K–700 K). We also analyzed the dependence of Young’s modulus and interaction energy with different CNT diameters, along with changes in fracture toughness with varying temperatures. Our findings suggest that incorporating a small amount of SWCNT into the PMMA polymer matrix could significantly enhance the mechanical properties of the resulting composite. It is also found that the double-walled carbon nanotube has roughly twice the tensile strength of SWCNT, while maintaining the same simulation cell dimensions. |
| first_indexed | 2024-03-11T01:29:56Z |
| format | Article |
| id | doaj.art-01ecf70e61a24610b3ab1c0b0957cfe8 |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-11T01:29:56Z |
| publishDate | 2023-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-01ecf70e61a24610b3ab1c0b0957cfe82023-11-18T17:22:36ZengMDPI AGPolymers2073-43602023-07-011513295610.3390/polym15132956An Atomistic Study of the Tensile Deformation of Carbon Nanotube–Polymethylmethacrylate CompositesAnshu Raj0Sk Md Ahnaf Akif Alvi1Khayrul Islam2Mohammad Motalab3Shuozhi Xu4School of Aerospace and Mechanical Engineering, University of Oklahoma, Norman, OK 73019, USADepartment of Materials Science and Engineering, Texas A & M University, College Station, TX 77843, USADepartment of Mechanical Engineering and Mechanics, Lehigh University, Bethlehem, PA 18015, USADepartment of Mechanical Engineering, Bangladesh University of Engineering and Technology, Dhaka 1000, BangladeshSchool of Aerospace and Mechanical Engineering, University of Oklahoma, Norman, OK 73019, USAThere has been growing interest in polymer/carbon nanotube (CNT) composites due to an exceptional enhancement in mechanical, structural, thermal, and electronic properties resulting from a small percentage of CNTs. However, the performance of these composites is influenced by the type of polymer used. PMMA is a polymer of particular interest among many other polymers because of its biomaterial applications due to its biocompatibility, non-toxicity, and non-biodegradability. In this research, we utilized a reactive force field to conduct molecular dynamics simulations to investigate changes in the mechanical properties of single-walled carbon nanotube (SWCNT)-reinforced Poly (methyl methacrylate) (PMMA) matrix composites. To explore the potential of SWCNT-reinforced PMMA composites in these applications, we conducted simulations with varying CNT diameters (0.542–1.08 nm), CNT volume fractions (8.1–16.5%), and temperatures (100 K–700 K). We also analyzed the dependence of Young’s modulus and interaction energy with different CNT diameters, along with changes in fracture toughness with varying temperatures. Our findings suggest that incorporating a small amount of SWCNT into the PMMA polymer matrix could significantly enhance the mechanical properties of the resulting composite. It is also found that the double-walled carbon nanotube has roughly twice the tensile strength of SWCNT, while maintaining the same simulation cell dimensions.https://www.mdpi.com/2073-4360/15/13/2956molecular dynamicscarbon nanotubepolymethylmethacrylatepolymercomposite |
| spellingShingle | Anshu Raj Sk Md Ahnaf Akif Alvi Khayrul Islam Mohammad Motalab Shuozhi Xu An Atomistic Study of the Tensile Deformation of Carbon Nanotube–Polymethylmethacrylate Composites Polymers molecular dynamics carbon nanotube polymethylmethacrylate polymer composite |
| title | An Atomistic Study of the Tensile Deformation of Carbon Nanotube–Polymethylmethacrylate Composites |
| title_full | An Atomistic Study of the Tensile Deformation of Carbon Nanotube–Polymethylmethacrylate Composites |
| title_fullStr | An Atomistic Study of the Tensile Deformation of Carbon Nanotube–Polymethylmethacrylate Composites |
| title_full_unstemmed | An Atomistic Study of the Tensile Deformation of Carbon Nanotube–Polymethylmethacrylate Composites |
| title_short | An Atomistic Study of the Tensile Deformation of Carbon Nanotube–Polymethylmethacrylate Composites |
| title_sort | atomistic study of the tensile deformation of carbon nanotube polymethylmethacrylate composites |
| topic | molecular dynamics carbon nanotube polymethylmethacrylate polymer composite |
| url | https://www.mdpi.com/2073-4360/15/13/2956 |
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