Nanomechanics of single walled carbon nanotube with water interactions under axial tension by using molecular dynamics simulation

Vijayaraghavan, Vineeth; Wong, Chee How

doi:10.1016/j.commatsci.2013.06.013

Cited by 37 publications

(19 citation statements)

References 41 publications

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“…Thereafter, the strain energy of free form and water submerged SWCNT fluctuates slowly with increasing torsional angle in the plastic stage. This gradual change of the strain energy after plastic transition is different to the drastic drop in strain energy for the case of SWCNTs under tensile [30] or compressive loading [20,36]. This phenomenon as explained in Ref.…”

Section: Effect Of Surrounding Water Moleculesmentioning

confidence: 75%

“…The computational procedure described herein is similar to our previous work on the tensile loading characteristics of SWCNTs in water [30]. A simulation box of dimension 40Å × 40Å × 150Å is deployed in this work to simulate the interaction of CNT with the water molecules and PBCs are applied on all three directions of the system.…”

Section: Simulation Detailsmentioning

confidence: 99%

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

Vijayaraghavan

Wong

2014

Nano-Micro Lett.

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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.

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Section: Effect Of Surrounding Water Moleculesmentioning

confidence: 75%

Section: Simulation Detailsmentioning

confidence: 99%

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

Vijayaraghavan

Wong

2014

Nano-Micro Lett.

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“…2. This method of defect reconstruction allows us to study the role of defect distribution on the torsional properties of SWCNT [29,30].…”

Section: Simulation Detailsmentioning

confidence: 99%

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

Vijayaraghavan

Wong

2014

Nano-Micro Lett

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View full text Add to dashboard Cite

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.

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“…Hence, MD simulation models can be used as a viable alternative compared to time consuming and expensive experiments for monitoring thermal transport at nanoscale. In addition, MD simulation is capable of generating accurate solutions in predicting mechanical and thermal properties of nanoscale system with minimal cost and high rapidity [18][19][20][21]. However, the MD simulation does not provide information on relationship between the input parameters and the generated output.…”

Section: Introductionmentioning

confidence: 98%

A molecular dynamics based artificial intelligence approach for characterizing thermal transport in nanoscale material

et al. 2014

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Nanomechanics of single walled carbon nanotube with water interactions under axial tension by using molecular dynamics simulation

Cited by 37 publications

References 41 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

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

A molecular dynamics based artificial intelligence approach for characterizing thermal transport in nanoscale material

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