Diffusion behaviour of water confined in deformed carbon nanotubes

Mendonça, Bruno H. S.; Freitas, Débora N. de; Köhler, Mateus H.; Batista, Ronaldo J. C.; Barbosa, Márcia C.; Oliveira, Alan Barros de

doi:10.1016/j.physa.2018.11.042

Cited by 28 publications

(37 citation statements)

References 41 publications

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“…The formation of the more bonded system due to the increase in hydrogen bonds inside the nanotube decreases the diffusion of water through them. This is similar to the results reported by Mendonca et al [28]. As Feng et al [6] reported for the diffusion of helium gas through deformed nanotubes, the screw distortion did not have any significant impact on water transport, but the impact of the XY-distortion and Z-distortion were quite significant.…”

Section: Discussionsupporting

confidence: 91%

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Deformation Effect on Water Transport through Nanotubes

2019

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In this study, we used non-equilibrium molecular dynamics to study the transport of water through deformed (6,6) Carbon Nanotubes (CNTs) and Boron Nitride Nanotubes (BNNTs). The results were then compared with that of the perfect nanotubes. The main aim of this study was to get a better insight into the deformation effect on water transport through nanotubes rather than directly comparing the CNTs and BNNTs. As the diameters of both types of nanotubes differ from each other for the same chiral value, they are not directly comparable. We carried out our study on deformations such as screw distortion, XY-distortion, and Z-distortion. XY-distortion of value 2 shows a change from single-file water transport to near-Fickian diffusion. The XY-distortions of higher value shows a notable negative effect on water transport when their distortion values get larger. These suggest that the degree of deformation plays a crucial role in water transport through deformed nanotubes. The Z-distortion of 2 showed discontinuous single-file chain formation inside the nanotubes. Similar phenomena are observed in both nanotubes, irrespective of their type, while the magnitudes of their effects vary.

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Section: Discussionsupporting

confidence: 91%

“…This shows that the formation of a more-bonded system decreases the water diffusion through the nanotubes. This is in good agreement with the results obtained by Mendonca et al [28]. This facilitates the change of diffusion from single file transport to near-Fickian diffusion.…”

Section: The Hydrogen Bondingsupporting

confidence: 93%

Deformation Effect on Water Transport through Nanotubes

2019

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“…One outcome is an appreciation of the extraordinary complexity of the hydration patterns around an ion in the pore [18,22,29], as has been confirmed by numerous molecular dynamics (MD) simulations [5,8,22,30,31]. The latter reveal that the patterns are highly inhomogeneous, anisotropic and spatially clustered near membranes [32], inside nanotubes [33], and in nanoslits [16,34]. This clustering determines the distribution of charge around the ion, the local dielectric permittivity [35,36], and the strength of the ions' electrostatic interactions with their surroundings [37].…”

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confidence: 83%

Origin and control of ionic hydration patterns in nanopores

Barabash

Gibby

Guardiani

et al. 2020

Preprint

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In order to permeate a nanopore, an ion must overcome a dehydration energy barrier caused by the redistribution of surrounding water molecules. The redistribution is inhomogeneous, anisotropic and strongly position-dependent, resulting in complex patterns that are routinely observed in molecular dynamics simulations. We now address the questions of the physical origin of these patterns and of how they can be predicted and controlled. We introduce an analytic model able to predict the patterns in terms of experimentally accessible radial distributions functions, yielding results that agree well with molecular dynamics simulations. We show that the patterns are attributable to a complex interplay of ionic hydration shells with water layers adjacent to the membrane and with the hydration cloud of the nanopore rim atoms, and we discuss ways of controlling them. Our findings pave the way to designing required transport properties into nanoionic devices by optimising the structure of the hydration patterns.

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“…Экспериментальное и теоретическое изучение углеродных нанотрубок, заполненных водой, показало, что молекулы воды могут заходить внутрь открытых нанотрубок и образовывать там протяженные цепочки водородных связей [7][8][9]. Механизмы транспорта протонов по таким цепочкам рассмотрены в работах [6,10].…”

Section: • • • O−h • • • O−h • • • O−h • • • выполняют роль протонных "unclassified

Структура И Динамика Цепочек Водородных Связей Молекул Фтористого Водорода Внутри Углеродных Нанотрубок

Савин¹,

Савина²

2020

Физика Твердого Тела

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Using the method of molecular dynamics, it was shown that hydrogen fluoride molecules inside single-wall carbon nanotubes with a diameter D<0.85 nm form flat zigzag chains of hydrogen bonds F–H∙ ∙ ∙F–H∙ ∙ ∙F–H∙ ∙ ∙ . The chains structurally closest to the chain of hydrogen bonds of hydroxyl groups OH form hydrogen fluoride molecules inside nanotubes with a chirality index (6,6) and (10,0). In such open nanotubes with narrowed edges, hydrogen bond chains (FH) _N can completely fill their internal cavity forming a structure that is resistant to thermal fluctuations in a wide temperature range. The chains can have stationary orientation defects localized on 3-4 chain links separating parts of the chain having the opposite directions of FH molecules. The molecular complexes (FH)_N∈CNT(6,6) and (FH)_N∈CNT(10,0) can play the role of proton-conducting nanowires, in which the outer nanotube serves as a external winding (insulation) that protects and stabilizes the inner proton-conducting chain (FH)_N.

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Diffusion behaviour of water confined in deformed carbon nanotubes

Cited by 28 publications

References 41 publications

Deformation Effect on Water Transport through Nanotubes

Deformation Effect on Water Transport through Nanotubes

Origin and control of ionic hydration patterns in nanopores

Структура И Динамика Цепочек Водородных Связей Молекул Фтористого Водорода Внутри Углеродных Нанотрубок

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