EFFECT OF FILLING HE ON THE BUCKLING FORCE OF HOST SINGLE-WALLED CARBON NANOTUBE

The effect of filling He atoms on the compression properties of hosting (10, 10) single-walled carbon nanotube (SWCNT) was investigated by using molecular dynamics (MD) simulation. The results show that at a given temperature, a critical density exists for the filling He , above which the interactions between the He atoms and the tube wall mainly represent repulsive Van der Waals (VdW) force, and consequently, the increase of filling He density will result in the enhancement of the buckling strength. Below that critical density, weak attractive force will dominate the interactions between He atoms and the tube wall of SWCNT, and the filling of He has found no contribution to the buckling strength. This simulation also shows that the critical density of filling He is dependent on the temperature. With increasing temperature, the critical density was found to be decreased.

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Comparative MD simulation study on the mechanical properties of a zigzag single-walled carbon nanotube in the presence of Stone-Thrower-Wales defects

Composite Structures ◽

10.1016/j.compstruct.2009.12.008 ◽

2010 ◽

Vol 92 (7) ◽

pp. 1701-1705 ◽

Cited By ~ 15

Author(s):

Keka Talukdar ◽

A.K. Mitra

Keyword(s):

Mechanical Properties ◽

Carbon Nanotube ◽

Simulation Study ◽

Md Simulation ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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N-doping direction-dependent electronic and mechanical properties of single-walled carbon nanotube (SWCNT) from a first-principles density functional theory (DFT) and MD-simulation

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2021.108111 ◽

2021 ◽

pp. 108111

Author(s):

Y.T. Singh ◽

P.K. Patra ◽

K.O. Obodo ◽

M. Musa Saad H.-E ◽

D.P. Rai

Keyword(s):

Mechanical Properties ◽

Density Functional Theory ◽

Carbon Nanotube ◽

First Principles ◽

Density Functional ◽

Md Simulation ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

N Doping

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Dynamical Behavior of Water Inside a Capped Single-Walled Carbon Nanotube

ASME 2008 First International Conference on Micro/Nanoscale Heat Transfer, Parts A and B ◽

10.1115/mnht2008-52227 ◽

2008 ◽

Author(s):

Jian-Ming Lu ◽

Chun-Yi Wu ◽

Cheng-Shiu Hung ◽

Wen-Tung Chien ◽

Wang-Long Li ◽

...

Keyword(s):

Carbon Nanotube ◽

Md Simulation ◽

Dynamical Behavior ◽

Transient State ◽

Md Simulations ◽

Simulation Method ◽

Vibrational Amplitude ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Different Temperatures

Dynamical behavior of water confined inside a capped single-walled carbon nanotube (SWCNT) is investigated at different temperatures via the Molecular Dynamics (MD) Simulation method. Water in a SWCNT behaves in the fashion of random walk and increases amplitudes with temperature. Moreover, the SWCNT’s tip vibrates more significantly as temperature increases. The water molecules embedded nanotubes exhibit less thermal noise amplitude, indicating increases in effective stiffness in the water-nanotube composite. Further, the vibrational amplitude of a water-embedded SWCNT’s tip is more noticeable during the initial transient state at the beginning of our MD simulations, and gradually decays, and reaches a steady state, as MD simulation time increases. The variation of vibrating amplitude of the SWCNT’s tip increases linearly as temperature increases when no water is present inside. The tip vibration exhibits the largest amplitude when temperature is at the boiling point of water. Moreover, the tip vibration increases monotonically as temperature increases, providing information to estimate the effective Young’s modulus of the water-nanotube composite. The diffusion pathways of water inside a SWCNT are also studied in terms of temperature changes.

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