The effects of van der Waals interactions on the vibrational behavior of single-walled carbon nanotubes using the hammer impact test: a molecular dynamics study

2020 ◽  
Vol 22 (22) ◽  
pp. 12613-12623
Author(s):  
Erfan Ghavaminezhad ◽  
Maryam Mahnama ◽  
Naeem Zolfaghari
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Impact Test ◽  
Van Der Waals ◽  
Single Walled Carbon Nanotubes ◽  
Molecular Dynamics Method ◽  
Van Der Waals Interactions ◽  
Hammer Impact ◽  
Walled Carbon Nanotubes ◽  
Dynamics Method

Nano-vibrations using a new molecular dynamics method called hammer impact test.

Nanowelding of Single Walled Carbon Nanotubes onto Electrodes Using Molecular Dynamics Method

2014 ◽  
Vol 527 ◽  
pp. 13-16
Author(s):  
Xuan Liu ◽  
Ze Liu ◽  
Pu Sun ◽  
Ya Rong Wang ◽  
Ying Wu
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Welding Process ◽  
Single Walled Carbon Nanotubes ◽  
Molecular Dynamics Method ◽  
Single Walled Carbon ◽  
Different Temperatures ◽  
Set Up ◽  
Walled Carbon Nanotubes ◽  
Dynamics Method

Nanowelding system is set up to investigate the welding process of nickel electrodes to single walled carbon nanotubes (SWCNTs) with molecular dynamics method. This system consists of C-C, C-Ni, Ni-Ni subsystems. The interaction of C-C, C-Ni Ni-Ni are modeled by adaptive intermolecular reactive empirical bonder order (AIREBO) potential, Lennard-Jones (LJ) potential, as well as embedded atomic method (EAM) model respectively. The dynamic process of nanowelding at different temperatures and times is analyzed and described completely at atomistic length scales. The simulation results indicate that the nanowelding could be accomplished at 1450k which is far lower than the melting point of nickel.

Effect of van der Waals Interactions on the Raman Modes in Single Walled Carbon Nanotubes

2001 ◽  
Vol 86 (17) ◽  
pp. 3895-3898 ◽  
Author(s):  
A. M. Rao ◽  
J. Chen ◽  
E. Richter ◽  
U. Schlecht ◽  
P. C. Eklund ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Van Der Waals ◽  
Single Walled Carbon Nanotubes ◽  
Van Der Waals Interactions ◽  
Single Walled Carbon ◽  
Raman Modes ◽  
Walled Carbon Nanotubes

A STUDY ON SELF-INSERTION OF PEPTIDES INTO SINGLE-WALLED CARBON NANOTUBES BASED ON MOLECULAR DYNAMICS SIMULATION

2005 ◽  
Vol 16 (08) ◽  
pp. 1239-1250 ◽  
Author(s):  
G. R. LIU ◽  
Y. CHENG ◽  
DONG MI ◽  
Z. R. LI
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Electrostatic Interactions ◽  
Water Environment ◽  
Single Walled Carbon Nanotubes ◽  
Van Der Waals Interactions ◽  
Dynamics Simulation ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

Molecular dynamics simulation is performed to investigate self-insertion behaviors of peptides into single-walled carbon nanotubes (SWCNTs) in water environment. Peptides of different hydrophobicities and varied lengths are tested to show that the propensities of peptides to self-insert into SWCNTs differ drastically. Our results indicate that there exists a potential well for the system of SWCNT and peptide that is able to self-insert into the nanotube. Further investigations of energy components demonstrate that electrostatic interactions, combined with van der Waals interactions, play dominant roles in the self-insertion of peptides into nanotubes. In addition, we also observe a significant correlation between the propensity of a peptide to insert into nanotube and its hydrophobicity. Such results provide valuable information on the potential applications of carbon nanotubes in the fields of drug delivery, drug design and protein control, etc.

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