Critical roles of key domains in complete adsorption of Aβ peptide on single-walled carbon nanotubes: insights with point mutations and MD simulations

2013 ◽  
Vol 15 (3) ◽  
pp. 837-844 ◽  
Author(s):  
Asis K. Jana ◽  
Jaya C. Jose ◽  
Neelanjana Sengupta
Keyword(s):  
Carbon Nanotubes ◽  
Point Mutations ◽  
Single Walled Carbon Nanotubes ◽  
Md Simulations ◽  
Aβ Peptide ◽  
Single Walled Carbon ◽  
Walled Carbon 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.

The adsorption and fast transport of Xe in single walled carbon nanotubes

RSC Advances ◽  
2016 ◽  
Vol 6 (94) ◽  
pp. 91295-91300 ◽  
Author(s):  
Wanling Shen ◽  
Xin Li
Keyword(s):  
Carbon Nanotubes ◽  
Single Walled Carbon Nanotubes ◽  
Md Simulations ◽  
Single Walled Carbon ◽  
Fast Transport ◽  
Walled Carbon Nanotubes ◽  
And Diffusion

Combined GCMC and MD simulations have been used to investigate the adsorption and diffusion of Xe gases in carbon nanotubes (CNTs) at different conditions.

Molecular dynamics simulations of simple aromatic compounds adsorption on single-walled carbon nanotubes

RSC Advances ◽  
2016 ◽  
Vol 6 (84) ◽  
pp. 80972-80980 ◽  
Author(s):  
Han Ding ◽  
Xin Shen ◽  
Chao Chen ◽  
Xiaojian Zhang
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aromatic Compounds ◽  
Single Walled Carbon Nanotubes ◽  
Md Simulations ◽  
Single Walled Carbon ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

We have conducted MD simulations and RDG calculations to reveal the mechanisms of simple aromatic compounds adsorption on SWCNTs.

Continuum Shell Model for Buckling of Single-Walled Carbon Nanotubes with Different Chiral Angles

2014 ◽  
Vol 14 (04) ◽  
pp. 1450006 ◽  
Author(s):  
Amar Nath Roy Chowdhury ◽  
Chien Ming Wang ◽  
Soo Jin Adrian Koh
Keyword(s):  
Carbon Nanotubes ◽  
Cylindrical Shell ◽  
Shell Model ◽  
Poisson Ratio ◽  
Single Walled Carbon Nanotubes ◽  
Md Simulations ◽  
Chiral Angle ◽  
Buckling Loads ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

In this paper, an equivalent thick cylindrical shell model is proposed for the buckling analysis of short single-walled carbon nanotubes (SWCNTs) with allowance for different chiral angles. Extensive, molecular dynamics (MD) simulations are first performed using the adaptive intermolecular reactive bond order potential to determine the critical buckling loads/strains. The MD simulations buckling results are then used as reference solutions to calibrate the properties of the thick cylindrical shell model. Central to this development is the establishment of an empirical expression for the Young's modulus that is a function of both the diameter and the chiral angle of the SWCNT. For the shell model, we have assumed that the Poisson ratio ν = 0.19 and the shell thickness h = 0.066 nm . It will be shown that the proposed shell model furnishes good estimates of the critical buckling loads for SWCNTs with different chiral angles. The critical buckling strains are also evaluated from the critical buckling load with the aid of the stress–strain relation of SWCNTs.

Purity Evaluation of Single-Walled Carbon Nanotubes Using Thermogravimetric Analysis

2013 ◽  
Vol 51 (2) ◽  
pp. 137-144
Author(s):  
Naesung Lee ◽  
Jeung Choon Goak ◽  
Tae Yang Kim ◽  
Jongwan Jung ◽  
Young-Soo Seo ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Thermogravimetric Analysis ◽  
Single Walled Carbon Nanotubes ◽  
Single Walled Carbon ◽  
Purity Evaluation ◽  
Walled Carbon Nanotubes
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