A Study on Mechanism of Tribological Behavior of Carbon Nanotubes

2011 ◽  
Vol 306-307 ◽  
pp. 1444-1449
Author(s):  
Rui Li ◽  
Yuan Zhong Hu ◽  
Hui Wang
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Acid Treatment ◽  
Tribological Behavior ◽  
Silicon Surfaces ◽  
Dynamics Simulation ◽  
Dangling Bonds ◽  
Mixed Acid ◽  
Multi Walled Carbon Nanotubes ◽  
Dynamics Simulations

This paper investigates mechanism of tribological behavior of carbon nanotubes by using universal tribometer-II and molecular dynamics simulations. The experiment results indicate that multi-walled carbon nanotubes film with mixed acid treatment has better surface quality and less impurities but higher friction than pristine carbon nanotubes film. The reason is that mixed acid treatment introduces carboxyl group and more defects which increases dangling bonds of carbon nanotubes. Breaking of dangling bonds increases friction force when sliding and shearing occurs. Molecular dynamics simulation of shearing between silicon surfaces and single-walled carbon nanotube bundles without defect shows low lateral forces because only van der walls force exists between silicon surfaces and carbon nanotubes owing to no dangling bonds. The result is consistent to the conclusion inferred from experiment. Therefore excellent performance is expected when carbon nanotubes treated with little defects are used as lubricant or addictives.

On the Formation of Carbon Nanotube Serpentines: Insights from Multi-Million Atom Molecular Dynamics Simulation

2011 ◽  
Vol 1284 ◽  
Author(s):  
Leonardo D. Machado ◽  
Sergio B. Legoas ◽  
Jaqueline S. Soares ◽  
Nitzan Shadmi ◽  
Ado Jorio ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Classical Mechanics ◽  
Dynamics Simulation ◽  
Atomistic Simulations ◽  
Molecular Force ◽  
Short Period ◽  
Dynamics Simulations

ABSTRACTIn this work we present preliminary results from molecular dynamics simulations for carbon nanotubes serpentine dynamics formation. These S-like nanostructures consist of a series of parallel and straight nanotube segments connected by alternating U-turn shaped curves. Nanotube serpentines were experimentally synthesized and reported in recent years, but up to now no atomistic simulations have been carried out to address the dynamics of formation of these structures. We have carried out fully atomistic molecular dynamics simulations in the framework of classical mechanics with a standard molecular force field. Multi-million atoms structures formed by stepped substrates with a carbon nanotube (about 1 micron in length) placed on top of them have been considered in our simulations. A force is applied to the upper part of the tube during a short period of time and then turned off and the system set free to evolve in time. Our results showed that these conditions are sufficient to form robust serpentines and validate the general features of the ‘falling spaghetti mechanism’ previously proposed to explain their formation.

Molecular Dynamics Simulation on the Tension Deformation of Carbon Nanotubes

2011 ◽  
Vol 697-698 ◽  
pp. 487-490
Author(s):  
M.Y. Zhou ◽  
Yan Ling Tian ◽  
Z. Ren ◽  
H.Y. Zheng ◽  
R.B. Wei
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Single Walled Carbon Nanotubes ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Multi Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes ◽  
The Relationship

Molecular dynamics (MD) simulations were used to investigate the elastic properties of carbon nanotubes (CNTs). Displacements were loaded to CNTs on the tension deformation simulations. In order to better understand the relationship between Young’s modulus and the structure of the CNTs, different chiralities and diameters were involved. It is found that the Young’s modulus will be no more sensitive as in the single-walled carbon nanotubes (SWCNTs) with increasing walls. The tension deformation results also indicate that SWCNTs have better elastic property compared to multi-walled carbon nanotubes (MWCNTs).

Molecular dynamics simulation of nanofluidics

2018 ◽  
Vol 34 (6) ◽  
pp. 875-885 ◽  
Author(s):  
Xueye Chen
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Surface Roughness ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Structure Surface ◽  
Nanofluidic Devices ◽  
Review Reports ◽  
Dynamics Simulations ◽  
Electrically Charged

Abstract This review reports the progress on the recent development of molecular dynamics simulation of nanofluidics. Molecular dynamics simulations of nanofluidics in nanochannel structure, surface roughness of nanochannel, carbon nanotubes, electrically charged, thermal transport in nanochannels and gases in nanochannels are illustrated and discussed. This paper will provide an expedient and valuable reference to designers who intend to research molecular dynamics simulation of nanofluidic devices.

Elastic Properties of Carbon Nanotubes in the Radial Direction

2005 ◽  
Vol 219 (2) ◽  
pp. 73-88 ◽  
Author(s):  
Guoxin Cao ◽  
Yuye Tang ◽  
Xi Chen
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Elastic Properties ◽  
Md Simulation ◽  
Radial Strain ◽  
Radial Pressure ◽  
Multi Walled Carbon Nanotubes ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Walled Cnts

A systematic numerical and theoretical analysis is carried out to study the radial elastic properties of single-walled, double-walled, and multi-walled carbon nanotubes (CNTs). The molecular dynamics simulations are used to study CNTs under radial pressure, and the deformation mechanisms of CNTs are explored by analysing the relationship between radial strain and strain energy. A parallel continuum model based on plane strain theory is verified by molecular dynamics (MD) simulation results in single-walled and double-walled CNTs, and extended into multi-walled CNTs that are computationally expensive for MD simulation. Good agreement is found between MD simulation results and continuum studies. The effective radial elastic moduli of CNTs are presented as a function of tube radii and the number of CNT layers. The results of this paper may be useful when analysing the mechanical integrity of CNT nanocomposites and nanofluidic components.

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