Nanomechanics of Nonideal Single‐ and Double‐Walled Carbon Nanotubes

Wong, Chee How; Vijayaraghavan, Vineeth

doi:10.1155/2012/490872

Cited by 22 publications

(11 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The interatomic interactions of carbon atoms in SWCNT are described using the Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential [19]. The AIREBO potential is able to accurately describe the properties of solid-state and molecular carbon nanostructures [20,21] while maintaining the accuracies of the ab initio and semi-empirical methods in simulating large systems [22]. The torsional interaction due to dihedral angles in the system is also implemented in addition to the long range interactions in the AIREBO potential.…”

Section: Computational Modelmentioning

confidence: 99%

Torsional Characteristics of SingleWalled Carbon Nanotube with Water Interactions by Using Molecular Dynamics Simulation

Vijayaraghavan

Wong

2014

Nano-Micro Lett.

Self Cite

View full text Add to dashboard Cite

Abstract:The torsional characteristics of single walled carbon nanotube (SWCNT) with water interactions are studied in this work using molecular dynamics simulation method. The torsional properties of carbon nanotubes (CNTs) in a hydrodynamic environment such as water are critical for its key role in determining the lifetime and stability of CNT based nano-fluidic devices. The effect of chirality, defects and the density of water encapsulation is studied by subjecting the SWCNT to torsion. The findings show that the torsional strength of SWCNT decreases due to interaction of water molecules and presence of defects in the SWCNT. Additionally, for the case of water molecules encapsulated inside SWCNT, the torsional response depends on the density of packing of water molecules. Our findings and conclusions obtained from this paper is expected to further compliment the potential applications of CNTs as promising candidates for applications in nano-biological and nano-fluidic devices.

show abstract

Section: Computational Modelmentioning

confidence: 99%

Torsional Characteristics of SingleWalled Carbon Nanotube with Water Interactions by Using Molecular Dynamics Simulation

Vijayaraghavan

Wong

2014

Nano-Micro Lett.

Self Cite

View full text Add to dashboard Cite

show abstract

“…Embedded atom method potential [15] is used for interatomic potential between Cu atoms. Adaptive intermolecular reactive empirical bond order (AIREBO) [16,17] interatomic potential is used for carbon atoms as [18][19][20], (AIREBO) model is a function to calculate the potential energy of covalent bonds, interatomic force and the long-ranged interaction between atoms. For the interatomic potential between Cu and car bon atoms, only vdW potential occurs and that has been imple mented in LAMMPS by the use of Lennard Jones interatomic potential [11,21].…”

Section: Fig 1 Schem Atic Of the Tsv And A Sam Ple Of The M Olecularmentioning

confidence: 99%

“…The energy of the structure was first minimized using conjugate gradient algorithm [12,20]. The minimization was done to place the atoms in more stable positions where it is geometrically opti mized.…”

Section: Fig 1 Schem Atic Of the Tsv And A Sam Ple Of The M Olecularmentioning

confidence: 99%

Interfacial Strength Between Single Wall Carbon Nanotubes and Copper Material: Molecular Dynamics Simulation

Awad

Ladani

2013

Journal of Nanotechnology in Engineering and Medicine

View full text Add to dashboard Cite

Due to their promising mechanical and electrical properties, carbon nanotubes (CNTs) have the potential to be employed in many nano/microelectronic applications e.g., through silicon vias (TSVs), interconnects, transistors, etc. In particular, use of CNT bun dles inside annular cylinders of copper (Cu) as TSV is proposed in this study. To evaluate mechanical integrity o f CNT-Cu composite material, a molecular dynamics (MD) simula tion o f the interface between CNT and Cu is conducted. Different arrangements of single wall carbon nanotubes (SWCNTs) have been studied at inteiface of a Cu slab. Pullout forces have been applied to a SWCNT while Cu is spatially fixed. This study is repeated for several different cases where multiple CNT strands are interfaced with Cu slab. The results show similar behavior of the pull-out-displacement curves. After pull-out force reaches a maximum value, it oscillates around an average force with descending ampli tude until the strandls is/are completely pulled-out. A linear relationship between pull out forces and the number of CNT strands was observed. Second order interaction effect was found to be negligible when multiple layers of CNTs were studied at the inteiface of Cu. C-Cu van der Waals (vdW) interaction was found to be much stronger than C-C vdW's interactions. Embedded length has no significance on the average pull-out force. However, the amplitude of oscillations increases as the length of CNTs increases. As expected when one end of CNT strand was fixed, owing to its extraordinary strength, large amount of force was required to pull it out. Finally, an analytical relationship is proposed to determine the inteifacial shear strength between Cu and CNT bundle.

show abstract

“…However, the application of hydrogen as an energy source commercially has been limited due to the difficulties of finding appropriate storage material for it [5]. Both graphene and CNT has also been used as a material for hydrogen storage [6][7][8][9][10][11]. In this work, comprehensive molecular dynamics simulations have been carried out to study the hydrogen absorption capacity of graphene.…”

Section: Introductionmentioning

confidence: 99%

Effect of temperature and thickness of graphene on the hydrogen storage properties

Huang

Wong

2015

Energy Harvesting and Storage: Materials, Devices, and Applications VI

View full text Add to dashboard Cite

Hydrogen, of which the application is limited due to the difficulties in finding the ideal storage material, has been considered alternative for petroleum as the main energy source. With its large surface area and other extraordinary physical properties, graphene has been the focus of many researchers as the promising candidate for hydrogen storage and transportation. In this work, the hydrogen storage characteristics of graphene have been investigated by MD simulations. We found that, under the temperature of 70 K and the pressure of 1 MPa, the hydrogen uptake percentage can be as high as 54%. And the majority of the hydrogen atoms are absorbed during the initial 100 -200 ps of the simulation. Moreover, the hydrogen storage properties of graphene with different environment temperatures have been studied. We found that with increasing temperature, the hydrogen uptake percentage towards the end of the simulation decreases. Furthermore, the number of layers of the graphene sheet also exerts influence of the hydrogen absorption capability of the sample. We conclude that the more graphene sheets are being used, the less hydrogen atoms are being absorbed by the sample. Our work provides insight into optimizing the environmental temperature and thickness of the graphene sheet when designing novel energy storage devices, especially hydrogen storage devices.

show abstract

Nanomechanics of Nonideal Single‐ and Double‐Walled Carbon Nanotubes

Cited by 22 publications

References 37 publications

Torsional Characteristics of SingleWalled Carbon Nanotube with Water Interactions by Using Molecular Dynamics Simulation

Torsional Characteristics of SingleWalled Carbon Nanotube with Water Interactions by Using Molecular Dynamics Simulation

Interfacial Strength Between Single Wall Carbon Nanotubes and Copper Material: Molecular Dynamics Simulation

Effect of temperature and thickness of graphene on the hydrogen storage properties

Contact Info

Product

Resources

About