Stability characteristics and structural properties of single- and double-walled boron-nitride nanotubes under physical adsorption of Flavin mononucleotide (FMN) in aqueous environment using molecular dynamics simulations

Ansari, R.; Ajori, S.; Ameri, A.

doi:10.1016/j.apsusc.2016.01.098

Cited by 24 publications

(15 citation statements)

References 49 publications

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“…Figure 13c,d shows SEM images of the motor, which consists of a plate attached to the outer SWNT of the DWNT, and various angular positions of the plate [177]. There is plenty of room, as well, for the application of few-walled carbon nanotubes in devices for energy harvesting/storage (solar cells, for example) and sensors [179][180][181][182][183][184][185][186][187][188][189][190][191][192][193][194][195][196][197]. Indeed, we currently feel that finally the synthesis methods have advanced significantly to be technologically useful for producing high quality materials that are appropriate for testing several CNT applications that have been proposed in the literature or have been poorly tested.…”

Section: Applications Involving Dwnts and Twntsmentioning

confidence: 99%

“…Although DWNTs can be used for photogeneration and electrodes simultaneously, the efficiencies obtained from devices are still farfrom reaching those observed in polymer-based cells. As base materials for sensors, these multi-walled carbon nanotube (MWNT) systems are promising in a variety of ways: mass sensors, bio-sensors, strain sensors, temperature sensors and more [189][190][191][192][193][194][195][196][197]. As an example, p-aminophenol-modified multi-walled carbon nanotubes have been successfully tested as a sensor to detect vitamin C (ascorbic acid) via its electrochemical oxidation [197].…”

Section: Applications Involving Dwnts and Twntsmentioning

confidence: 99%

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A Review of Double-Walled and Triple-Walled Carbon Nanotube Synthesis and Applications

Fujisawa

Kim

et al. 2016

Applied Sciences

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Double-and triple-walled carbon nanotubes (DWNTs and TWNTs) consist of coaxially-nested two and three single-walled carbon nanotubes (SWNTs). They act as the geometrical bridge between SWNTs and multi-walled carbon nanotubes (MWNTs), providing an ideal model for studying the coupling interactions between different shells in MWNTs. Within this context, this article comprehensively reviews various synthetic routes of DWNTs' and TWNTs' production, such as arc discharge, catalytic chemical vapor deposition and thermal annealing of pea pods (i.e., SWNTs encapsulating fullerenes). Their structural features, as well as promising applications and future perspectives are also discussed.

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Section: Applications Involving Dwnts and Twntsmentioning

confidence: 99%

Section: Applications Involving Dwnts and Twntsmentioning

confidence: 99%

A Review of Double-Walled and Triple-Walled Carbon Nanotube Synthesis and Applications

Fujisawa

Kim

et al. 2016

Applied Sciences

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“…150,151 Due to easy parameterization, Tersoff-type interatomic potential is more commonly used for the modeling of inorganic nanofillers such as h-BN. 53,127,130 Some of the applications of Tersoff potential include the study of stability of strained layer superlattices, treat heteronuclear bonds (multicomponent system), 148 capture the phonon dispersion, allowing the formation as well as dissociation of covalent bonds and estimation of binding energy. 146 Tersoff-type potential is capable of evaluating the mechanical as well as thermal behavior of graphene/BN nanofillers and their nanocomposites.…”

Section: Interatomic Potentials For Nanofillersmentioning

confidence: 99%

Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

Verma

Parashar

Packirisamy

2017

WIREs Comput Mol Sci

102

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Due to their exceptional properties, graphene and hexagonal boron nitride (h‐BN) nanofillers are emerging as potential candidates for reinforcing the polymer‐based nanocomposites. Graphene and h‐BN have comparable mechanical and thermal properties, whereas due to high band gap in h‐BN (~5 eV), have contrasting electrical conductivities. Atomistic modeling techniques are viable alternatives to the costly and time‐consuming experimental techniques, and are accurate enough to predict the mechanical properties, fracture toughness, and thermal conductivities of graphene and h‐BN‐based nanocomposites. Success of any atomistic model entirely depends on the type of interatomic potential used in simulations. This review article encompasses different types of interatomic potentials that can be used for the modeling of graphene, h‐BN, and corresponding nanocomposites, and further elaborates on developments and challenges associated with the classical mechanics‐based approach along with synergic effects of these nano reinforcements on host polymer matrix. This article is categorized under: Molecular and Statistical Mechanics > Molecular Mechanics Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods

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“…Nevertheless, as pointed out by Blasé et al [14], BNNTs are constantband-gap materials, independent of their radius and helicity. BNNTs also possess other properties superior to CNTs such as structural stability [15][16][17], high mechanical strength [18][19][20][21][22][23] and heat conduction [24][25][26], thus being promising for various engineering applications. In addition, the nature that BNNTs do not absorb visible and infrared light [27] is helpful to protect biological materials from overheating and decomposition [28,29].…”

Section: Introductionmentioning

confidence: 99%

Exact solutions of bending deflection for single-walled BNNTs based on the classical Euler–Bernoulli beam theory

Dong

Zhang

Yan

2020

Nanotechnology Reviews

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At the nanolevel, a classical continuum approach seems to be inapplicable to evaluate the mechanical behaviors of materials. With the introduction of scale parameter, the scale effect can be reasonably described by the modified continuum theory. For boron nitride nanotubes (BNNTs), the scale effect can be reflected by the curvature and the dangling bonds at both ends, mainly the former for a slender tube. This study aims to achieve a good capability of classical Euler–Bernoulli theory to directly predict the bending behaviors of single-walled BNNTs without introducing scale parameters. Elastic properties of BNNTs involving the scale effect have been first conducted by using an atomistic-continuum multiscale approach, which is directly constructed based on the atomic force field. The well-determined hexagonal boron nitride sheet is inherited in the present study of single-walled BNNTs which can be viewed as rolling up a boron nitride sheet into a seamless hollow cylinder. Euler–Bernoulli theory solution of bending deflection on the basis of the present thickness is found to be much closer to the atomistic-continuum simulation results than the commonly used interlayer space. Case studies with different tubular lengths, radii and constraints are investigated, and from which the yielded scattered scale parameters in modified continuum theories are discussed.

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Stability characteristics and structural properties of single- and double-walled boron-nitride nanotubes under physical adsorption of Flavin mononucleotide (FMN) in aqueous environment using molecular dynamics simulations

Cited by 24 publications

References 49 publications

A Review of Double-Walled and Triple-Walled Carbon Nanotube Synthesis and Applications

A Review of Double-Walled and Triple-Walled Carbon Nanotube Synthesis and Applications

Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

Exact solutions of bending deflection for single-walled BNNTs based on the classical Euler–Bernoulli beam theory

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