Interior and Edge Elastic Waves in Graphene

2013 ◽  
Vol 80 (4) ◽  
Author(s):  
P. Liu ◽  
Y. W. Zhang ◽  
H. J. Gao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Elastic Waves ◽  
Graphene Nanoribbons ◽  
Beam Model ◽  
Plate Model ◽  
Edge Waves ◽  
Wave Speeds ◽  
Dynamics Simulations ◽  
Molecular Dynamics Results

Elastic waves propagating in graphene nanoribbons were studied using both continuum modeling and molecular dynamics simulations. The Mindlin's plate model was employed to model the propagation of interior waves of graphene, and a continuum beam model was proposed to model the propagation of edge waves in graphene. The molecular dynamics results demonstrated that the interior longitudinal and transverse wave speeds of graphene are about 18,450 m/s and 5640 m/s, respectively, in good agreement with the Mindlin's plate model. The molecular dynamics simulations also revealed the existence of elastic edge waves, which may be described by the proposed continuum beam model.

Self-Assembly of Graphene Nanoribbons with Unsaturated Edges

2012 ◽  
Vol 1407 ◽  
Author(s):  
Andrew L. J. Pang ◽  
Viacheslav Sorkin ◽  
Yong-Wei Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Bond Order ◽  
Graphene Nanoribbons ◽  
The Self ◽  
Graphene Nanoscrolls ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Stable Structures

ABSTRACTWe studied the self-assembly mechanisms of Graphene Nanoribbon (GNR) with unsaturated edges and demonstrated the ability of GNR to self-assemble into novel stable structures. We proposed three mechanisms which dictate the self-assembly evolution of GNR with unsaturated edges. Using the Adaptive Intermolecular Reactive Empirical Bond-Order (AIREBO) potential, we performed molecular dynamics simulations on initially-planar GNRs with unsaturated edges. The simulation results showed that the self-assembly mechanisms and final conformations of the GNRs correlate well with the proposed GNR self-assembly mechanisms. Furthermore, the simulations also showed the ability of a narrow GNR to self-assemble into various nanostructures, such as tapered graphene nano-rings and graphene nanoscrolls with an embedded nanotube.

scholarly journals Achilles: A Tool for Contact Angle Estimation from Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Sumith Yesudasan
Keyword(s):  
Molecular Dynamics ◽  
Contact Angle ◽  
Molecular Dynamics Simulations ◽  
Water Droplet ◽  
Dynamics Simulation ◽  
Hydrophilic Surfaces ◽  
Interfacial Physics ◽  
Droplet Liquid ◽  
Dynamics Simulations ◽  
Molecular Dynamics Results

In this work, a tool for estimating the contact angle from the molecular dynamics simulations is developed and presented. The tool (Achilles) can detect water droplet on hydrophobic and hydrophilic surfaces. The tool can reconstruct the droplets broken across the periodic boundaries. Further a neighbor density based accurate filter is used to find the droplet liquid vapor interface and a circle is fitted using it after removing the dense layers of water next to solid surface. This fitted circle is solved for contact angle and results are outputted in the form of graphical images and text. The entire content of the internal computations of the tool is broken down into 4 phases and users can monitor the outcomes at every phase through output images. The tool is tested using sample molecular dynamics results of water droplet on hydrophobic and hydrophilic surfaces. We believe this tool can be a good addition to the molecular dynamics simulation community who work on the interfacial physics, droplet evaporation, super hydrophobic surfaces, and wettability etc.

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.

Finite lifetimes for intermediate phonon lines in anharmonic perturbation theory

1995 ◽  
Vol 73 (11-12) ◽  
pp. 792-799 ◽  
Author(s):  
E. Roger Cowley
Keyword(s):  
Molecular Dynamics ◽  
Perturbation Theory ◽  
Molecular Dynamics Simulations ◽  
Linear Chain ◽  
Spectral Functions ◽  
Dynamics Simulations ◽  
And Shifts ◽  
Theory Calculation ◽  
Molecular Dynamics Results

The spectral functions for a linear chain show strong singularities when calculated with the usual perturbation-theory expressions. Results from molecular-dynamics simulations show no such signularities. We modify the perturbation-theory calculation to include lifetimes, and hence widths, for the intermediate phonons in the cubic term. The widths and shifts of the intermediate lines are assumed, for simplicity, to be proportional to their frequencies, and are calculated self-consistently. The agreement with the molecular-dynamics results is substantially improved.

Exotic carbon nanostructures obtained through controllable defect engineering

RSC Advances ◽  
2015 ◽  
Vol 5 (50) ◽  
pp. 39930-39937 ◽  
Author(s):  
A. P. Sgouros ◽  
G. Kalosakas ◽  
M. M. Sigalas ◽  
K. Papagelis
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Carbon Nanostructures ◽  
Graphene Nanoribbons ◽  
Defect Engineering ◽  
Defect Distribution ◽  
On Demand ◽  
3D Nanostructures ◽  
Dynamics Simulations ◽  
Controllable Size

Molecular dynamics simulations demonstrate that graphene nanoribbons with a spatially designed defect distribution can spontaneously form a large variety of stable 3D nanostructures, of controllable size and shape, on demand.

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