Local strain effect on the thermal transport of graphene nanoribbons: a molecular dynamics investigation

2015 ◽  
Vol 17 (18) ◽  
pp. 12031-12040 ◽  
Author(s):  
Lanqing Xu ◽  
Xiaoman Zhang ◽  
Yongping Zheng
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Quantum Dot ◽  
Molecular Dynamics Simulations ◽  
Basal Plane ◽  
Graphene Nanoribbons ◽  
Local Strain ◽  
Strain Effect ◽  
Nano Indentation ◽  
Dynamics Simulations

Local strain created by nano-indentation or molecular adsorption can lead to a spatially confined quantum dot on the graphene sheet. How can the tip–surface interaction affect the heat transfer across the graphene basal plane? In this work molecular dynamics simulations are carried out to investigate this issue.

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.

Molecular Dynamics Simulations of Coupling between Flow and Heat Transfer in a Nanochannel

2012 ◽  
Vol 455-456 ◽  
pp. 155-160
Author(s):  
Zhi Hai Kou ◽  
Min Li Bai
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Wall Temperature ◽  
Solid Wall ◽  
Slip Length ◽  
Three Dimensional ◽  
Flow And Heat Transfer ◽  
Kapitza Length ◽  
Dynamics Simulations

Simulation of microscale thermo-fluidic transport has attracted considerable attention in recent years owing to rapid advances in nanoscience and nanotechnology. The three-dimensional molecular dynamics simulations are performed for coupling between flow and heat transfer in a nanochannel. Effects of interface wettability, shear rate and wall temperature are discussed. It is found that there exist the relatively immobile solid-like layers adjacent to each solid wall with higher number density. Both slip length and Kapitza length at the solid-liquid interface increase linearly with the increasing wall temperature. The Kapitza length decreases monotonously with the increasing shear rates. The slip length is found to be overestimated by 5.10% to 10.27%, while Kapitza length is overestimated by 8.92% to 19.09% for the solid-solid interaction modeled by the Lennard-Jones potential.

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