Two-phase solid/liquid mixture of water/carbon nanotubes at the equilibration phase of atomic structures: Atomic value effects in a microchannel using the Molecular Dynamics method

2021 ◽  
pp. 116820
Author(s):  
Mostafa Naderi ◽  
Arash Karimipour
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Liquid Mixture ◽  
Molecular Dynamics Method ◽  
Two Phase ◽  
Atomic Structures ◽  
Solid Liquid ◽  
Dynamics Method

SINGLE WALL BAMBOO SHAPED CARBON NANOTUBE: A MOLECULAR DYNAMICS AND ELECTRONIC STUDY

2006 ◽  
Vol 17 (02) ◽  
pp. 187-196 ◽  
Author(s):  
OSMAN BARIŞ MALCIOĞLU ◽  
EMRE TAŞCI ◽  
ŞAKİR ERKOÇ
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Thermal Stability ◽  
Carbon Nanotube ◽  
Electronic Properties ◽  
Coordination Number ◽  
Structural Model ◽  
Molecular Dynamics Method ◽  
Molecular Electronic ◽  
Dynamics Method

Thermal stability and molecular electronic properties of a single walled, bamboo shaped carbon nanotube has been investigated. Molecular dynamics method is applied to investigate thermal stability, and electronic properties are calculated at the Extended Huckel level. Although bamboo shaped carbon nanotubes observed in experimental literature are multi-walled, it is shown that the suggested structural model in this work, which is single-walled, is also both thermodynamically and energetically stable. Bamboo shape of the model investigated is due to periodical coronene-like spacers. The resultant structure is compartmented, having geometrical aberrations in the vicinity of spacers. There is no degradation in the average coordination number. The geometrical aberrations in the vicinity of spacers is due to curvature induced by the pentagons of the resultant geometry.

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.

scholarly journals The Effect of Interface Chemical Bonds on the Behaviour of Nanotube-Polyethylene Composites Under Nano-Particle Impacts

2007 ◽  
Vol 4 (1) ◽  
pp. 122-126 ◽  
Author(s):  
K. Mylvaganam ◽  
L. C. Zhang ◽  
W. C. D. Cheong
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Mechanical Behaviour ◽  
High Velocity ◽  
Molecular Dynamics Method ◽  
Nano Composites ◽  
Chemical Bonds ◽  
Nano Particle ◽  
Dynamics Method ◽  
Polyethylene Composites

This paper uses the molecular dynamics method to investigate the influence of chemical bonds on the mechanical behaviour of nanotube–polyethylene composites subjected to nano-particle impacts. In the analysis, carbon nanotubes (CNTs) were incorporated into the polyethylene (PE) matrix in two ways, with and without radical centres, so that the resulting nano-composites had two corresponding properties, i.e., with and without chemical bonds at the CNT–PE interfaces. A spherical diamond nano-particle was used to impact and penetrate into the composites with a high velocity. It was found that the interface chemical bonds play an important role in the composite reinforcement.

scholarly journals Structures of Amorphous Silicate Dusts Simulated by Molecular Dynamics Method

1991 ◽  
Vol 126 ◽  
pp. 113-116
Author(s):  
A. Tsuchiyama ◽  
K. Kawamura
Keyword(s):  
Molecular Dynamics ◽  
Phase Separation ◽  
Ir Spectra ◽  
Cooling Rate ◽  
Molecular Dynamics Method ◽  
Dust Formation ◽  
Dust Density ◽  
Atomic Structures ◽  
Amorphous Silicate ◽  
Dynamics Method

AbstractAtomic structures of amorphous silicate dusts with the MgSiO3composition were simulated by molecular dynamics method as a function or the dust density based on the assumption that the density corresponds to cooling rate of dust formation. The SiO4tetrahedra are more polymerized with decreasing density, suggesting phase separation between SiO2-rich and MgO-rich components in less dense dusts formed by rapid condensation. A mode of atomic vibration probably due to the Si-0 bending is different in the amorphous silicates with different densities. This may cause changes of the 20 μm bands of IR spectra of silicate dusts with different cooling rates.

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