Mechanisms of Hydrogen Transport in Flexible‐Wall Narrow Carbon Nanotubes

Chen, Bin-Hao; Kung, Chieh; Chu, I-Peng

doi:10.1155/2015/959402

Cited by 4 publications

(6 citation statements)

References 45 publications

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“…In another work, Chen et al (2014) performed a series of MD simulations to investigate the transport properties of hydrogen molecules confined within flexible narrow CNTs. They showed that the hydrogen molecules exhibit three distinct diffusion regimes, namely single-file, Fickian, and ballistic, depending on the value of the Knudsen number.…”

Section: Separation Of Gaseous Mixtures Using Carbonbased Nanomateriamentioning

confidence: 99%

Review on carbon nanotubes and carbon nanotube bundles for gas/ion separation and water purification studied by molecular dynamics simulation

Fatemi

Foroutan

2015

Int. J. Environ. Sci. Technol.

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Water and air pollutants have huge impacts on the entire living system. In addition, the newly emerging nanopollutants, increasing global warming, and consequent climate changes are posing major threats to the freshwater or fresh air availability. This has made it urgent to invent an appropriate water/air treatment technology that removes nanopollutants and also desalinates water to a significant extent. Carbon-based nanomaterials have generated marvelous interest in a wide range of research activities due to their high adsorption capacities. Carbon nanotubes, carbon nanotube bundles, and related materials have potential applications in gas/ion separation and water purification. Recently, gas/ion separation and water purification through carbon-based nanomaterials have received increasing attention. This review summarizes the properties of carbon nanotubes and carbon nanotube bundles related to gas separation, ion separation, and water purification using molecular dynamics simulations. Membranes-based carbon nanomaterials show promise of water purification and gas separation. These attractive properties of carbon nanotubes-based and carbon nanotube bundles-based nanomaterials make them proper candidates for gas separation, gas molecular-sieving processes, and desalination purposes in nanoscale dimensions.

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Section: Separation Of Gaseous Mixtures Using Carbonbased Nanomateriamentioning

confidence: 99%

Review on carbon nanotubes and carbon nanotube bundles for gas/ion separation and water purification studied by molecular dynamics simulation

Fatemi

Foroutan

2015

Int. J. Environ. Sci. Technol.

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“…In [14], the effect of superdiffusion of propane transport in open CNTs is demonstrated by the molecular dynamics method. As it was shown in [16], the hydrogen transfer regime depends on both the pore diameter and the particle loading and changes from single-file diffusion to ballistic.…”

Section: Introductionmentioning

confidence: 77%

“…Then the regime of particle transfer will be determined both by their collisions with the CNT walls, and by directional particle jumps between collisions, which should lead to a faster regime of particle transfer. Similar considerations regarding the change in the transport regime upon collision with CNT walls are given, for example, in [14] and [16] -in terms of Knudsen number. In [14], the effect of superdiffusion of propane transport in open CNTs is demonstrated by the molecular dynamics method.…”

Section: Introductionmentioning

confidence: 92%

“…Also, various two-phase models, such as the Maxwell model [20], do not allow us to describe the non-linear threshold effect mentioned above. In some other works, for example [13,14,15,16,17,18], they try to model the transfer processes by the methods of molecular dynamics. However, all these works make it possible to reveal only local effects affecting transport but do not allow one to describe transport in micron-sized systems as a whole.…”

Section: Introductionmentioning

confidence: 99%

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Stochastic model for the transfer of gaseous particles in polymer–carbon-nanotube nanocomposites with interfacial regions

Kalashnikova,

Kalashnikov,

Khromov

2023

Phys. Rev. E

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In this work a stochastic model of gaseous transfer in polymer/CNT nanocomposites is presented. The model takes into account interfacial areas, i.e. polymer depletion regions. The local regime of transport is controlled by the density of the polymer. In a dense polymer, this regime corresponds to the ordinary diffusion, while in free volume regions it corresponds to the ballistic transport. The introduction of a free volume and/or a depleted polymer layer near to a CNT wall, leads to the emergence of anomalous diffusion. We have demonstrated how the anomalous diffusion regime changes in the presence of nanotubes for different distributions of polymer density. The presented approach allows us to describe the threshold effect in the diffusion coefficient as a function of CNTs density in polymer/CNT nanocomposites.

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“…From the above, the carbon nanotube has potential applications in gas transportation and gas storage [15][16][17][18]. In practice, the carbon nanotube samples may have nanopores due to various point defects [19].…”

Section: Introductionmentioning

confidence: 99%

Gas permeation through nanoporous single-walled carbon nanotubes: the confinement effect

Yu¹,

Cui²,

Jiang³

2022

Nanotechnology

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The gas permeation through nanoscale membranes like graphene has been extensively studied by experiments and empirical models. In contrast to planar membranes, the single-walled carbon nanotube has a natural confined hollow structure, which shall affect the gas permeation process. We perform molecular dynamics simulations to investigate the effect of the nanotube diameter on the gas permeation process. It is found that the permeance constant increases with the increase of the nanotube diameter, which can not be explained by existing empirical models. We generalize the three-state model to describe the diameter dependence for the permeance constant, which discloses a distinctive confinement-induced adsorption phenomenon for the gas molecule on the nanotube's inner surface. This adsorption phenomenon effectively reduces the pressure of the bulk gas, leading to the decrease of the permeance constant. These results illustrate the importance of the adsorption within the confined space on the gas permeation process.

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Mechanisms of Hydrogen Transport in Flexible‐Wall Narrow Carbon Nanotubes

Cited by 4 publications

References 45 publications

Review on carbon nanotubes and carbon nanotube bundles for gas/ion separation and water purification studied by molecular dynamics simulation

Review on carbon nanotubes and carbon nanotube bundles for gas/ion separation and water purification studied by molecular dynamics simulation

Stochastic model for the transfer of gaseous particles in polymer–carbon-nanotube nanocomposites with interfacial regions

Gas permeation through nanoporous single-walled carbon nanotubes: the confinement effect

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