Improved tensile and buckling behavior of defected carbon nanotubes utilizing boron nitride coating – A molecular dynamic study

Badjian, H.; Setoodeh, A.R.

doi:10.1016/j.physb.2016.12.006

Cited by 23 publications

(6 citation statements)

References 49 publications

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“…Among the sensors used to detect HM [35,36], some have high sensitivity to identify the kind and level of contamination, based on a threedimensional hybrid electrode system in CNT [64]. After HM or its compounds are detected, separation methods will be chosen, such as the use of chemical precipitation [65], reverse osmosis [31], filtration [45], adsorption on activated carbon [66], the use of adsorbents such as aluminosilicates [67,68], or processes of oxy-reduction [69].…”

Section: Literature Reviewmentioning

confidence: 99%

Heavy Metals Nanofiltration Using Nanotube and Electric Field by Molecular Dynamics

Arouche

Cavaleiro

Tanoue

et al. 2020

Journal of Nanomaterials

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Heavy metal contamination in the world is increasing the impact on the environment and human life. Currently, carbon nanotubes and boron are some possible ideals for the nanofiltration of heavy metals due to the property of ion selectivity, optimized by the applications of the surface and the application of an external electric field. In this work, molecular dynamic was used to transport water with heavy metals under the force exerted by the electric field action inside nanotubes. This external electric field generates a propelling electrical force to expel only water molecules and retain ions. These metal ions were retained to pass through only water molecules, under constant temperature and pressure, for a time of 100 ps under the action of electric fields with values from 10-8 to 10-1 au. Each of the metallic contaminants evaluated (Pb2+, Cd2+, Fe2+, Zn2+, Hg2+) was subjected to molecular test simulations in the water. It was found that the measurement of the intensity of the electric field increased or the percentage of filtered water reduced (in both nanotubes), in which the intramolecular and intermolecular forces intensified by the action of the electric field contribute to retain the heavy metal ions due to the evanescent effect. The best results for nanofiltration in carbon and boron nanotubes occur under the field 10-8 au. Since the filtration in the boron nitride nanotubes, a small difference in the percentage of filtered water for the boron nitride nanotube was the most effective (90 to 98%) in relation to the carbon nanotube (80 to 90%). The greater hydrophobicity and thermal stability of boron nanotubes are some of the factors that contributed to this result.

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Section: Literature Reviewmentioning

confidence: 99%

Heavy Metals Nanofiltration Using Nanotube and Electric Field by Molecular Dynamics

Arouche

Cavaleiro

Tanoue

et al. 2020

Journal of Nanomaterials

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“…Several in silico studies have probed the mechanical performance of SWCNTs with a single coaxial layer of h-BN, [90][91][92][93] but empirical measurement of an individual CNT@BN nanotube's mechanical behaviour remains to be conducted.…”

Section: Energy Dissipating Devicesmentioning

confidence: 99%

Synthesis, characterisation and applications of core–shell carbon–hexagonal boron nitride nanotubes

2020

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“…Studying mechanical behavior of nano materials using molecular dynamics simulation is recognized as one of the most reliable techniques. Legoas et al 21 presented one of the first MD simulation of carbon nanotubes used as gigahertz oscillators, and with the advancement of this method, the researchers employed this method for other nano sructural element with different constituents [22][23][24][25][26][27][28][29] .…”

Section: Introductionmentioning

confidence: 99%

Longitudinal, Transverse, and Torsional Free Vibrational and Mechanical Behavior of Silicon Nanotubes Using an Atomistic Model

Jahromi

Setoodeh

2020

Mat. Res.

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Silicon nanotubes (SiNTs) have been successfully synthesized recently. Despite the wide potential applications of SiNTs, their mechanical properties are rarely reported. In this study, as the first step, the mechanical behavior of clamped-free single-walled silicon nanotubes (SWSiNTs) for both armchair and zigzag structures is investigated by using molecular dynamics (MD) simulations while the inter-atomic forces are described by the Tersoff-Brenner many-body potential energy function. Meanwhile, the results of the total strain energy are used to establish an expression for predicting Young's modulus of the nanotubes. Afterward, the free vibrational analysis including torsional, longitudinal and transverse vibrations behavior of SWSiNTs with different diameters and lengths are investigated to report the corresponding fundamental frequencies as a significant design parameter. In this study, also, an important stress-strain parameter ratio is defined for vibration analyses named dynamic Young's modulus. Thereafter, the natural frequencies that are obtained using the current atomistic model are successfully compared with those evaluated by the continuum mechanics model. It is concluded that the utilized approach can predict the frequencies with reasonable accuracy. Furthermore, the effects of geometry on the natural frequencies for both armchair and zigzag structures are examined. The obtained results provide valuable insights into the vibrational behavior of silicon-based nanotubes.

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Improved tensile and buckling behavior of defected carbon nanotubes utilizing boron nitride coating – A molecular dynamic study

Cited by 23 publications

References 49 publications

Heavy Metals Nanofiltration Using Nanotube and Electric Field by Molecular Dynamics

Heavy Metals Nanofiltration Using Nanotube and Electric Field by Molecular Dynamics

Synthesis, characterisation and applications of core–shell carbon–hexagonal boron nitride nanotubes

Longitudinal, Transverse, and Torsional Free Vibrational and Mechanical Behavior of Silicon Nanotubes Using an Atomistic Model

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