scholarly journals Carbon Nanoscrolls at High Impacts: A Molecular Dynamics Investigation

MRS Advances ◽  
2016 ◽  
Vol 1 (20) ◽  
pp. 1423-1428 ◽  
Author(s):  
José Moreira de Sousa ◽  
Leonardo Dantas Machado ◽  
Cristiano Francisco Woellner ◽  
Pedro Alves da Silva Autreto ◽  
Douglas S. Galvao
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Graphene Nanoribbons ◽  
Impact Behavior ◽  
Experimental Investigations ◽  
Axis Orientation ◽  
Reactive Molecular Dynamics ◽  
Structural Deformations ◽  
Carbon Nanoscrolls ◽  
Graphene Membranes

ABSTRACTThe behavior of nanostructures under high strain-rate conditions has been object of interest in recent years. For instance, recent experimental investigations showed that at high velocity impacts carbon nanotubes can unzip resulting into graphene nanoribbons. Carbon nanoscrolls (CNS) are among the structures whose high impact behavior has not yet been investigated. CNS are graphene membranes rolled up into papyrus-like structures. Their unique open-ended topology leads to properties not found in close-ended structures, such as nanotubes. Here we report a fully atomistic reactive molecular dynamics study on the behavior of CNS colliding at high velocities against solid targets. Our results show that the velocity and scroll axis orientation are key parameters to determine the resulting formed nanostructures after impact. The relative orientation of the scroll open ends and the substrate is also very important. We observed that for appropriate velocities and orientations, the nanoscrolls can experience large structural deformations and large-scale fractures. We have also observed unscrolling (scrolls going back to planar or quasi-planar graphene membranes), unzip resulting into nanoribbons, and significant reconstructions from breaking and/or formation of new chemical bonds. Another interesting result was that if the CNS impact the substrate with their open ends, for certain velocities, fused scroll walls were observed.

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.

Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation

2022 ◽  
Vol 237 ◽  
pp. 111865
Author(s):  
Han Liu ◽  
Jinhu Liang ◽  
Ruining He ◽  
Xiaoxia Li ◽  
Mo Zheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics

Reactive Molecular Dynamics Simulation of Graphene-Based Nanomaterials Produced by Confined Heating of Polymer

2016 ◽  
Author(s):  
Yuan Dong ◽  
Jian Lin
Keyword(s):  
Molecular Dynamics ◽  
High Performance ◽  
Large Scale ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Metal Catalyst ◽  
Processing Temperature ◽  
Scale Production ◽  
Reactive Molecular Dynamics ◽  
Laser Scribing

The graphene-based nanomaterial has great potential as catalyst and supercapacitors. In this paper we study the pyrolysis of polymers in a nanosecond time scale with the reactive molecular dynamics (MD) simulations using ReaxFF potential. It is found that the confined heating will produce graphene-like nanostructures out of two kinds of polymers: polyimide and polyether ether ketone. The peak pressure achieves above 3GPa with a processing temperature of 3000K. It indicates that the local high temperature and pressure can convert polymer to graphene-based nanomaterials without metal catalyst, which may enable large scale production of high performance electrical devices and microreactors with laser scribing method.

Formation of carbon nanoscrolls from graphene nanoribbons: A molecular dynamics study

2015 ◽  
Vol 96 ◽  
pp. 300-305 ◽  
Author(s):  
Y. Wang ◽  
H.F. Zhan ◽  
C. Yang ◽  
Y. Xiang ◽  
Y.Y. Zhang
Keyword(s):  
Molecular Dynamics ◽  
Graphene Nanoribbons ◽  
Carbon Nanoscrolls

A Fully Atomistic Reactive Molecular Dynamics Study on the Formation of Graphane from Graphene Hydrogenated Membranes

2011 ◽  
Vol 1284 ◽  
Author(s):  
Pedro A. S. Autreto ◽  
Marcelo Z. Flores ◽  
Sergio B. Legoas ◽  
Ricardo P. B. Santos ◽  
Douglas S. Galvao
Keyword(s):  
Molecular Dynamics ◽  
Lattice Parameter ◽  
Plasma Exposure ◽  
Experimental Realization ◽  
Reactive Molecular Dynamics ◽  
Distribution Of Values ◽  
Carbon Carbon Bonds ◽  
Dynamics Simulations ◽  
Graphene Membranes

ABSTRACTRecently, Elias et al. (Science 323, 610 (2009).) reported the experimental realization of the formation of graphane from hydrogenation of graphene membranes under cold plasma exposure. In graphane, the carbon-carbon bonds are in sp3 configuration, as opposed to the sp2 hybridization of graphene, and the C–H bonds exhibit an alternating pattern (up and down with relation to the plane defined by the carbon atoms). In this work we have investigated, using reactive molecular dynamics simulations, the role of H frustration (breaking the H atoms up and down alternating pattern) in graphane-like structures. Our results show that a significant percentage of uncorrelated H frustrated domains are formed in the early stages of the hydrogenation process, leading to membrane shrinkage and extensive membrane corrugations. This might explain the significant broad distribution of values of lattice parameter experimentally observed. For comparison purposes we have also analyzed fluorinated graphane-like structures. Our results show that similarly to H, F atoms also create significant uncorrelated frustrated domains on graphene membranes.

scholarly journals One Side-Graphene Hydrogenation (Graphone): Substrate Effects

MRS Advances ◽  
2016 ◽  
Vol 1 (20) ◽  
pp. 1429-1434 ◽  
Author(s):  
Cristiano Francisco Woellner ◽  
Pedro Alves da Silva Autreto ◽  
Douglas S. Galvao
Keyword(s):  
Molecular Dynamics ◽  
Pattern Formation ◽  
Electronic Transport ◽  
Cluster Formation ◽  
Substrate Type ◽  
Substrate Effects ◽  
Reactive Molecular Dynamics ◽  
Hydrogenated Graphene ◽  
Dynamics Simulations ◽  
Graphene Membranes

ABSTRACTRecent studies on graphene hydrogenation processes showed that hydrogenation occurs via island growing domains, however how the substrate can affect the hydrogenation dynamics and/or pattern formation has not been yet properly investigated. In this work we have addressed these issues through fully atomistic reactive molecular dynamics simulations. We investigated the structural and dynamical aspects of the hydrogenation of graphene membranes (one-side hydrogenation, the so called graphone structure) on different substrates (graphene, few-layers graphene, graphite and platinum). Our results also show that the observed hydrogenation rates are very sensitive to the substrate type. For all investigated cases, the largest fraction of hydrogenated carbon atoms was for platinum substrates. Our results also show that a significant number of randomly distributed H clusters are formed during the early stages of the hydrogenation process, regardless of the type of substrate. These results suggest that, similarly to graphane formation, large perfect graphone-like domains are unlikely to be formed. These findings are especially important since experiments have showed that cluster formation influences the electronic transport properties in hydrogenated graphene.

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