Carbon Nanotube-Based Sensors for Detection of Gas Atoms

2011 ◽  
Vol 2 (2) ◽  
Author(s):  
Behrouz Arash ◽  
Quan Wang ◽  
Vijay K. Varadan
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Vibration Analysis ◽  
Noble Gas ◽  
Single Walled Carbon Nanotubes ◽  
Frequency Shifts ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

The potential of single-walled carbon nanotubes as nanosensors in detection of noble gases via a vibration analysis is investigated using molecular dynamics simulations. An index based on frequency shifts of the nanotubes in an environment of noble gas atoms is defined and examined to measure the sensitivity of the sensors. The effects of density of gas atoms on the tube sensors, the diameter and length of the tubes, and the type of restrained boundary of the tubes on the sensitivity are studied. The simulation results indicate that the resolution of a sensor made of a (8, 8) carbon nanotube with a length of 4.92 nm can achieve an order of 10−6 fg and the sensitivity can be enhanced by nanotubes with smaller sizes and stiffer boundary conditions.

The Unravelling of Open-Ended Single Walled Carbon Nanotubes Using Molecular Dynamics Simulations

2011 ◽  
Vol 133 (2) ◽  
Author(s):  
Tarek Ragab ◽  
Cemal Basaran
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Single Walled Carbon Nanotubes ◽  
Atomic Chain ◽  
Single Walled Carbon ◽  
Different Temperatures ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

The unravelling of (10, 10) and (18, 0) single-walled carbon nanotubes (SWCNTs) is simulated using molecular dynamics simulations at different temperatures. Two different schemes are proposed to simulate the unravelling; completely restraining the last atom in the chain and only restraining it in the axial direction. The forces on the terminal atom in the unravelled chain in the axial and radial directions are reported till the separation of the atomic chain from the carbon nanotube structure. The force-displacement relation for a chain structure at different temperatures is calculated and is compared to the unravelling forces. The axial stresses in the body of the carbon nanotube are calculated and are compared to the failure stresses of that specific nanotube. Results show that the scheme used to unravel the nanotube and the temperature can only effect the duration needed before the separation of some or all of the atomic chain from the nanotube, but does not affect the unravelling forces. The separation of the atomic chain from the nanotube is mainly due to the impulsive excessive stresses in the chain due to the addition of a new atom and rarely due to the steady stresses in the chain. From the simulations, it is clear that the separation of the chain will eventually happen due to the closing structure occurring at the end of the nanotube that would not be possible in multiwalled nanotubes.

Molecular dynamics simulations of single-walled carbon nanotubes and polynylon66

2019 ◽  
Vol 33 (23) ◽  
pp. 1950258 ◽  
Author(s):  
Danhui Zhang ◽  
Houbo Yang ◽  
Zhongkui Liu ◽  
Anmin Liu
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
High Performance ◽  
Single Walled Carbon Nanotubes ◽  
Md Simulations ◽  
Interfacial Interaction ◽  
Radius Of Gyration ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

Polynylon66, as a kind of important engineering plastics, is widely used in various fields. In this work, we studied the interfacial interactions between polynylon66 and single-walled carbon nanotubes (SWCNTs) using molecular dynamics (MD) simulations. The results showed that the polynylon66 could interact with the SWCNTs and the mechanism of interfacial interaction between polynylon66 and SWCNTs was also discussed. Furthermore, the morphology of polynylon66 adsorbed to the surface of SWCNTs was investigated by the radius of gyration. Influence factors such as the initial angle between polynylon66 chain and nanotube axis, SWCNT radius and length of polynylon66 on interfacial adhesion of single-walled carbon nanotube-polymer and the radius of gyration of the polymers were studied. These results will help to better understand the interfacial interaction between polymer and carbon nanotube (CNT) and also guide the fabrication of high performance polymer/carbon nanotube nanocomposites.

Carbon Nanotube Based Molecular Electronic Devices

1998 ◽  
Vol 13 (9) ◽  
pp. 2357-2362 ◽  
Author(s):  
Madhu Menon ◽  
Deepak Srivastava
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Electronic Devices ◽  
Tight Binding ◽  
Single Walled Carbon Nanotubes ◽  
Building Blocks ◽  
Local Minima ◽  
Molecular Electronic ◽  
Walled Carbon Nanotubes

Complex three-point junctions of single-walled carbon nanotubes are proposed as building blocks of nanoscale electronic devices. Both T- and Y-junctions, made up of tubes with differing diameters and chiralities, are studied as prototypes. All the proposed complex junctions have been found to be local minima of the total energy on relaxation with a generalized tight-binding molecular dynamics scheme.

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