Laser-Induced Explosion of Nitrated Carbon Nanotubes: Nonadiabatic and Reactive Molecular Dynamics Simulations

2016 ◽  
Vol 138 (49) ◽  
pp. 15927-15934 ◽  
Author(s):  
Vitaly V. Chaban ◽  
Sougata Pal ◽  
Oleg V. Prezhdo
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

On the Unzipping Mechanisms of Carbon Nanotubes: Insights from Reactive Molecular Dynamics Simulations

2012 ◽  
Vol 1451 ◽  
pp. 3-8
Author(s):  
Ricardo P. dos Santos ◽  
Pedro A. Autreto ◽  
Eric Perim ◽  
Gustavo Brunetto ◽  
Douglas S. Galvao
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Graphene Nanoribbons ◽  
Scale Production ◽  
Reactive Molecular Dynamics ◽  
Large Scale Production ◽  
Reactive Force Fields ◽  
Dynamics Simulations

ABSTRACTUnzipping carbon nanotubes (CNTs) is considered one of the most promising approaches for the controlled and large-scale production of graphene nanoribbons (GNR). These structures are considered of great importance for the development of nanoelectronics because of its dimensions and intrinsic nonzero band gap value. Despite many years of investigations some details on the dynamics of the CNT fracture/unzipping processes remain unclear. In this work we have investigated some of these process through molecular dynamics simulations using reactive force fields (ReaxFF), as implemented in the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. We considered multi-walled CNTs of different dimensions and chiralities and under induced mechanical stretching. Our preliminary results show that the unzipping mechanisms are highly dependent on CNT chirality. Well-defined and distinct fracture patterns were observed for the different chiralities. Armchair CNTs favor the creation of GNRs with well-defined armchair edges, while zigzag and chiral ones produce GNRs with less defined and defective edges.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

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