scholarly journals Optimizing Structural and Mechanical Properties of Coiled Carbon Nanotubes with NSGA-II and Reactive Molecular Dynamics Simulation

2021 ◽  
Author(s):  
Ehsan Shahini ◽  
Fazel Rangriz ◽  
Ali Karimi Taheri ◽  
Mojtaba Abdi-Jalebi
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Nsga Ii ◽  
Reactive Molecular Dynamics

scholarly journals Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies

Nanomaterials ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 894 ◽  
Author(s):  
Azam Salmankhani ◽  
Zohre Karami ◽  
Amin Hamed Mashhadzadeh ◽  
Mohammad Reza Saeb ◽  
Vanessa Fierro ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Different Types ◽  
Carbon Based Nanomaterials ◽  
C60 Fullerenes ◽  
Carbon Based

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 C3N nanotubes (C3NNTs) 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 C3N nanotubes, C3N nanobuds, and C3NNTs 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 C3NNTs (SWC3NNTs) increased with diameter, irrespective of the chirality, and was higher in armchair SWC3NNTs than in zigzag ones, unlike double-walled C3NNTs. Besides, adding a second and then a third wall to SWC3NNTs significantly improved their properties. In contrast, the properties of C3N nanobuds produced by attaching an increasing number of C60 fullerenes gradually decreased. Moreover, considering C3NNTs 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.

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