Molecular Dynamics Study on the Generation of Single-Walled Carbon Nanotubes Junction by Direct C60 Bombardment

2015 ◽  
Vol 1089 ◽  
pp. 109-112
Author(s):  
Xue Ming Yang ◽  
Yan Hui Huang ◽  
Long Jie Wang
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Single Walled Carbon Nanotubes ◽  
Building Blocks ◽  
Covalent Bonds ◽  
Single Walled Carbon ◽  
Carbon Nanotube Junctions ◽  
Walled Carbon Nanotubes

Carbon nanotubes have been considered as promising materials for applications of nanodevices. As building blocks, carbon nanotube junctions formed by carbon-carbon covalent bonds are desired nanostructures for carbon nanotube based materials, however the formation of the junctions made of C-C bonds is still quite challenging. In this paper, a molecular dynamics study on the generation of single-walled carbon nanotubes junction by direct C60bombardment is conducted. Results show that carbon nanotube junctions can be formed by direct C60bombardment, however the structure of the formed junction is similar as the riveted structure in some case and the C60bombardment may lead to uncontrollable bonding disorder in the joints.

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.

Photochemical generation of bis-hexahapto chromium interconnects between the graphene surfaces of single-walled carbon nanotubes

2015 ◽  
Vol 2 (1) ◽  
pp. 81-85 ◽  
Author(s):  
Aron Pekker ◽  
Mingguang Chen ◽  
Elena Bekyarova ◽  
Robert C. Haddon
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Single Walled Carbon Nanotubes ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Photochemical Generation ◽  
Carbon Nanotube Junctions ◽  
Walled Carbon Nanotubes

The linkage of single-walled carbon nanotube junctions by the photochemistry of organometallic chromium reagents produces dramatic increases in network conductivity.

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.

Lipase on carbon nanotube - An active, selective, stable and easy to optimize nanobiocatalyst for kinetic resolutions

2021 ◽  
Author(s):  
Cristian Andrei Gal ◽  
Laura Edit Barabas ◽  
Judith Hajnal Bartha-Vari ◽  
Madalina Elena Moisa ◽  
Diana Balogh-Weiser ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Covalent Binding ◽  
Single Walled Carbon Nanotubes ◽  
Candida Antarctica ◽  
Flow Mode ◽  
Lipase B ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes ◽  
Kinetic Resolutions

An efficient nanobioconjugate of lipase B from Candida antarctica was prepared by the covalent binding on carboxy-functionalized single-walled carbon nanotubes and tested in batch and flow mode for the enzymatic...

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