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材料导报  2022, Vol. 36 Issue (23): 21060264-5    https://doi.org/10.11896/cldb.21060264
  高分子与聚合物基复合材料 |
不同尺寸的碳纳米管接枝聚酰亚胺复合材料的分子动力学模拟
曹晶晶, 张玉迪, 邓玉媛, 徐新宇*
辽宁石油化工大学石油化工学院,辽宁 抚顺 113001
Molecular Dynamics Simulation of Carbon Nanotube Grafted Polyimide Composites of Different Sizes
CAO Jingjing, ZHANG Yudi, DENG Yuyuan, XU Xinyu*
School of Petrochemical Engineering,Liaoning Shihua University,Fushun 113001,Liaoning,China
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摘要 本工作利用分子模拟软件Materials Studio建立了聚酰亚胺(PI)模型、不同直径的多壁碳纳米管模型(MWCNT)、不同长度的多壁碳纳米管模型(MWCNT)以及MWCNT/PI复合材料模型,探究了不同尺寸的MWCNT对MWCNT/PI复合材料模型的力学性能和玻璃化转变温度(Tg)的影响。计算结果表明,当加入长度为10～20 μm、直径为10～20 nm的MWCNT,复合材料MWCNT/PI-1的杨氏模量和剪切模量分别为24.935 4 GPa和7.977 GPa;加入直径为10～20 nm、长度大于50 μm的MWCNT后,复合材料MWCNT/PI-7的力学性能提高最为显著,杨氏模量和剪切模量分别为26.671 GPa和9.246 2 GPa。这表明MWCNT的直径越小或长度越长,即长径比增加,其与PI之间的相互作用力越强,从而可提高PI复合材料的力学性能,且MWCNT/PI的玻璃化转变温度升高。
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曹晶晶
张玉迪
邓玉媛
徐新宇
关键词:  聚酰亚胺  碳纳米管  玻璃化转变温度  分子动力学模拟    
Abstract: In this paper, polyimide (PI) model and MWCNT/PI composite models were established by molecular simulation software Materials Studio, as well as MWCNT with different diameters and lengths . The effects of different sizes of MWCNT on mechanical properties and glass transition temperature (Tg) of MWCNT/PI composites were investigated. The results show that the young's modulus and shear modulus of MWCNT/ PI-1 composites are 24.935 4 GPa and 7.977 GPa, respectively, when the length of MWCNT is 10—20 μm and the diameter of MWCNT is 10—20 nm. When the MWCNT with the diameter of 10—20 nm and length over 50 μm was added, the mechanical properties of MWCNT/ PI-7 composites increased most significantly, and the Young's modulus and shear modulus of MWCNT/ PI-7 composites were 26.671 GPa and 9.246 2 GPa, respectively. The results show that if the diameter or length of MWCNT is smaller, which means the aspect ratio increases, the interaction force between MWCNT and PI will be stronger, and the mechanical properties and glass transition temperature of PI composites will increase.
Key words:  polyimide    carbon nanotubes    glass transition temperature    molecular dynamics simulation
发布日期:  2022-12-09
ZTFLH:  O631  
基金资助: 辽宁省教育厅项目(L2019001)
通讯作者:  *xuxinyu_2012@163.com   
作者简介:  曹晶晶,2021年6月于辽宁石油化工大学获得工学学士学位。现为辽宁石油化工大学石油化工学院硕士研究生,在徐新宇教授的指导下进行研究。目前主要研究领域为聚酰亚胺复合材料的制备及改性。发表科研论文2篇。
徐新宇,2009年7月于东北大学获得博士学位,现为辽宁石油化工大学副教授。主要研究方向为新型纳米材料/聚酰亚胺泡沫复合材料的研究。支持和参与完成国家和省级项目5项。发表科研论文30余篇。以第一完成人授权发明专利1项。
引用本文:    
曹晶晶, 张玉迪, 邓玉媛, 徐新宇. 不同尺寸的碳纳米管接枝聚酰亚胺复合材料的分子动力学模拟[J]. 材料导报, 2022, 36(23): 21060264-5.
CAO Jingjing, ZHANG Yudi, DENG Yuyuan, XU Xinyu. Molecular Dynamics Simulation of Carbon Nanotube Grafted Polyimide Composites of Different Sizes. Materials Reports, 2022, 36(23): 21060264-5.
链接本文:  
http://www.mater-rep.com/CN/10.11896/cldb.21060264  或          http://www.mater-rep.com/CN/Y2022/V36/I23/21060264
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