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基于分子动力学模拟研究的碳纳米管力学性能

Mechanical Properties of CN Nanotubes from Molecular Dynamics Simulation Studies.

作者信息

Salmankhani Azam, Karami Zohre, Mashhadzadeh Amin Hamed, Saeb Mohammad Reza, Fierro Vanessa, Celzard Alain

机构信息

Faculty of Mechanical Engineering, K. N. Toosi University of Technology, P.O. 1969764499, Tehran, Iran.

Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, P.O. Box: 14155-6455, Tehran, Iran.

出版信息

Nanomaterials (Basel). 2020 May 7;10(5):894. doi: 10.3390/nano10050894.

DOI:10.3390/nano10050894
PMID:32392903
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7279212/
Abstract

Although the properties of carbon nanotubes (CNTs) are very well-known and are still extensively studied, a thorough understanding of other carbon-based nanomaterials such as CN nanotubes (CNNTs) is still missing. In this article, we used molecular dynamics simulation to investigate the effects of parameters such as chirality, diameter, number of walls, and temperature on the mechanical properties of CN nanotubes, CN nanobuds, and CNNTs with various kinds of defects. We also modeled and tested the corresponding CNTs to validate the results and understand how replacing one C atom of CNT by one N atom affects the properties. Our results demonstrate that the Young's modulus of single-walled CNNTs (SWCNNTs) increased with diameter, irrespective of the chirality, and was higher in armchair SWCNNTs than in zigzag ones, unlike double-walled CNNTs. Besides, adding a second and then a third wall to SWCNNTs significantly improved their properties. In contrast, the properties of CN nanobuds produced by attaching an increasing number of C fullerenes gradually decreased. Moreover, considering CNNTs with different types of defects revealed that two-atom vacancies resulted in the greatest reduction of all the properties studied, while Stone-Wales defects had the lowest effect on them.

摘要

尽管碳纳米管（CNTs）的性质广为人知且仍在被广泛研究，但对于其他碳基纳米材料，如碳氮纳米管（CNNTs），仍缺乏全面的了解。在本文中，我们使用分子动力学模拟来研究手性、直径、壁数和温度等参数对具有各种缺陷的碳氮纳米管、碳纳米芽和碳氮纳米管力学性能的影响。我们还对相应的碳纳米管进行了建模和测试，以验证结果并了解用一个氮原子取代碳纳米管中的一个碳原子如何影响其性能。我们的结果表明，单壁碳氮纳米管（SWCNNTs）的杨氏模量随直径增加，与手性无关，并且扶手椅型单壁碳氮纳米管的杨氏模量高于锯齿型，这与双壁碳氮纳米管不同。此外，给单壁碳氮纳米管添加第二和第三层壁显著改善了它们的性能。相比之下，通过附着越来越多的碳富勒烯产生的碳纳米芽的性能逐渐下降。此外，考虑具有不同类型缺陷的碳氮纳米管表明，双原子空位导致所有研究性能的最大降低，而斯通-威尔士缺陷对它们的影响最小。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6c56/7279212/cfaa63761a5d/nanomaterials-10-00894-g014.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6c56/7279212/6c96af9b7408/nanomaterials-10-00894-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6c56/7279212/08fa4726a1f0/nanomaterials-10-00894-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6c56/7279212/63699f378af3/nanomaterials-10-00894-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6c56/7279212/b40c65914477/nanomaterials-10-00894-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6c56/7279212/d87c16f7ec7e/nanomaterials-10-00894-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6c56/7279212/1dd2507a9a5f/nanomaterials-10-00894-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6c56/7279212/c86188edad80/nanomaterials-10-00894-g011.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6c56/7279212/cfaa63761a5d/nanomaterials-10-00894-g014.jpg

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