温度对功能化碳纳米管-聚乙烯纳米复合材料界面行为影响的分子动力学模拟

IF 4.2 Q2 NANOSCIENCE & NANOTECHNOLOGY
A. Singh, D. Kumar
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引用次数: 9

摘要

本研究利用第二代聚合物一致力场,通过分子动力学模拟研究了功能化碳纳米管-聚乙烯纳米复合材料在不同温度下的界面行为。羧酸基被用来功能化碳纳米管。为了计算纳米复合材料的界面相互作用能和界面剪切强度,在1 ~ 400 K范围内进行了不同温度下的拉拔试验。研究了功能化对纳米复合材料界面相互作用能、界面剪切强度和玻璃化转变温度的影响,并与原始碳纳米管增强纳米复合材料进行了比较。结果表明,在不同温度和功能化程度下,碳纳米管的手性(扶手椅型和之字形)对复合材料的界面相互作用能和界面剪切强度有显著影响。碳纳米管-聚乙烯纳米复合材料在不同温度下,功能化碳纳米管可以提高其界面剪切强度。此外,在接近其玻璃化转变温度的温度下,原始碳纳米管增强纳米复合材料和功能化碳纳米管增强纳米复合材料的界面相互作用能和界面剪切强度突然下降。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Temperature effects on the interfacial behavior of functionalized carbon nanotube–polyethylene nanocomposite using molecular dynamics simulation
The present study investigates the interfacial behavior of functionalized carbon nanotube–polyethylene nanocomposite at different temperatures using molecular dynamics simulations, utilizing the second-generation polymer consistent force field. The carboxylic acid group is used to functionalize the carbon nanotube. In order to calculate interfacial interaction energy and interfacial shear strength of the nanocomposite, various pull-out tests are performed at different temperatures in the range of 1–400 K. The effect of functionalization on the interfacial interaction energy, interfacial shear strength, and glass transition temperature of the nanocomposite are studied in comparison to pristine carbon nanotube–reinforced nanocomposite. Results reveal that for all temperatures and degrees of functionalization, the chirality (i.e. armchair and zigzag) of carbon nanotube has a significant effect on interfacial interaction energy and interfacial shear strength of the nanocomposite. It is also found that functionalizing the carbon nanotube in carbon nanotube–polyethylene nanocomposite enhances its interfacial shear strength at different temperatures. Furthermore, a sudden drop in the value of interfacial interaction energy and interfacial shear strength of the pristine as well as functionalized carbon nanotube–reinforced nanocomposite is observed at a temperature near to its glass transition temperature.
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来源期刊
CiteScore
6.00
自引率
1.70%
发文量
24
期刊介绍: Proceedings of the Institution of Mechanical Engineers Part N-Journal of Nanomaterials Nanoengineering and Nanosystems is a peer-reviewed scientific journal published since 2004 by SAGE Publications on behalf of the Institution of Mechanical Engineers. The journal focuses on research in the field of nanoengineering, nanoscience and nanotechnology and aims to publish high quality academic papers in this field. In addition, the journal is indexed in several reputable academic databases and abstracting services, including Scopus, Compendex, and CSA's Advanced Polymers Abstracts, Composites Industry Abstracts, and Earthquake Engineering Abstracts.
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