Neon atoms oscillating inside carbon and boron nitride nanotubes: a fully atomistic molecular dynamics investigation

Garcez, Karl Marx Silva; Moreira, E.; Azevedo, David L.; Galvão, Douglas S.

doi:10.1080/08927020903463926

Cited by 2 publications

(3 citation statements)

References 26 publications

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“…Besides investigations on the motion of fullerenes and CNTs through CNTs for nano-oscillator applications, the oscillatory motion of a variety of atoms and ions through CNTs has also been studied. The oscillatory motion of carbon , and neon atoms, as well as chloride ion , through CNTs are recently reported. The frequencies of oscillation are found to be as high as 137 and 250 GHz for the neon atom and the chloride ion, respectively.…”

Section: Introductionmentioning

confidence: 99%

Permeation of Fullerenes through Graphynes: Theoretical Design of Nanomechanical Oscillators

James

Swathi

2019

J. Phys. Chem. C

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Carbon allotropes such as fullerenes, carbon nanotubes (CNTs), and graphene have shown great promise for device applications in recent times. Nanomechanical oscillators based on CNTs are well-explored theoretically as well as experimentally. Investigations on the motion of C60 through CNTs have revealed oscillator frequencies of up to 74 GHz. However, the absence of mature technology in the terahertz regime has resulted in the so-called terahertz gap. On the basis of an analysis of the permeation of fullerenes through the nanopores of graphynes (GYs), herein, we report the theoretical design of nanomechanical oscillators in the 0.1–0.5 THz regime. The design strategy involves employing electronic structure methods as well as atomistic model potentials to probe the permeation process of a set of fullerenes, namely, C20, C42, C50, C60, C70, and C84 through the triangular and the rhombus-like nanopores of γ-GY-N (N = 4–6) and r-GY-N (N = 4–5), respectively. Considering the results from the electronic structure methods as a benchmark, we adopt a fitting procedure to extract the optimal values of the parameters in the atomistic model potentials that could be useful for researchers performing force field calculations on fullerene–graphyne systems. Our findings indicate that a discrete atomistic potential of the improved Lennard-Jones type can describe the permeation process leading to the oscillatory response with reasonable accuracy at a computational cost much lower than the electronic structure calculations.

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Section: Introductionmentioning

confidence: 99%

Permeation of Fullerenes through Graphynes: Theoretical Design of Nanomechanical Oscillators

James

Swathi

2019

J. Phys. Chem. C

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“…It has been found that CO 2 molecules have natural tendencies to fill carbon nanotubes (CNTs), and the transport diffusivities of CO 2 in CNTs with the diameters ranging from ∼1 to 5 nm are roughly independent of pressure . A modified CNT with a shrunk neck in the middle exhibits high transport resistance to N 2 while allowing O 2 to pass. , The high-frequency oscillation regime for Ne traveling inside a boron-nitride nanotube (BNNT) was found to be possible for a large range of temperatures . The size, curvature, and chirality of a silicon carbide nanotube (SiCNT) have been found to have strong influences on the pressure dependences of the adsorptions and self-diffusions of N 2 , H 2 , CO 2 , CH 4 , etc., in the tube …”

Section: Introductionmentioning

confidence: 99%

“…21,22 The high-frequency oscillation regime for Ne traveling inside a boron-nitride nanotube (BNNT) was found to be possible for a large range of temperatures. 23 The size, curvature, and chirality of a silicon carbide nanotube (SiCNT) have been found to have strong influences on the pressure dependences of the adsorptions and self-diffusions of N 2 , H 2 , CO 2 , CH 4 , etc., in the tube. 24 As to biological channels, aquaporin (AQP) families applied for gas permeation have been a long-standing hot-discussed issue.…”

Section: ■ Introductionmentioning

confidence: 99%

Exploring the Dynamic Behaviors and Transport Properties of Gas Molecules in a Transmembrane Cyclic Peptide Nanotube

Fan

et al. 2013

J. Phys. Chem. B

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The dynamic behaviors and transport properties of O2, CO2, and NH3 molecules through a transmembrane cyclic peptide nanotube (CPNT) of 8×cyclo-(WL)4/POPE have been investigated by steered molecular dynamics (SMD) simulations and adaptive biasing force (ABF) samplings. Different external forces are needed for three gas molecules to enter the channel. The periodic change of the pulling force curve for a gas traveling through the channel mainly arises from the regular and periodic arrangement of the composed CP subunits of the CPNT. Radial distribution functions (RDFs) between gas and water disclose the density decrease of channel water, which strongly aggravates the discontinuity of H-bond formation between a gas molecule and the neighboring water. Compared to hardly any H-bond formation between CO2 (or O2) and the framework of the CPNT, NH3 can form abundant H-bonds with the carbonyl/amide groups of the CPNT, leading to a fierce competition to NH3-water H-bonded interactions. In addition to direct H-bonded interactions, all three gases can form water bridges with the tube. The potential profile of mean force coincides with the occurring probability of a gas molecule along the tube axis. The energy barriers at two mouths of the CPNT elucidate the phenomenon that CO2 and O2 are thoroughly confined in the narrow lumen while NH3 can easily go outside the tube. Intermolecular interactions of each gas with channel water and the CPNT framework and the formation of H-bonds and water bridges illuminate the different gas translocation behaviors. The results uncover interesting and comprehensive mechanisms underlying the permeation characteristics of three gas molecules traveling through a transmembrane CPNT.

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Neon atoms oscillating inside carbon and boron nitride nanotubes: a fully atomistic molecular dynamics investigation

Cited by 2 publications

References 26 publications

Permeation of Fullerenes through Graphynes: Theoretical Design of Nanomechanical Oscillators

Permeation of Fullerenes through Graphynes: Theoretical Design of Nanomechanical Oscillators

Exploring the Dynamic Behaviors and Transport Properties of Gas Molecules in a Transmembrane Cyclic Peptide Nanotube

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