The preferential permeation of ions across carbon and boron nitride nanotubes

Sardroodi, Jaber Jahanbin; Azamat, Jafar; Rastkar, Alireza; Yousefnia, Negar Rad

doi:10.1016/j.chemphys.2012.05.017

Cited by 28 publications

(8 citation statements)

References 39 publications

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“…The molecular dynamics calculations reported here were performed using the NAMD software [32] similar to a previous work [33] with a 1-fs time step and visualized using VMD [34]. In NAMD program, the van der Waals (E LJ ) interaction energies are given by:…”

Section: Computational Methods and Detailsmentioning

confidence: 99%

Molecular dynamics simulation of ion separation and water transport through boron nitride nanotubes

Azamat

Sardroodi

Rastkar

2015

Desalination and Water Treatment

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A B S T R A C TMolecular dynamics simulations were performed to investigate ionic selectivity of boron nitride nanotubes. The simulated systems were composed of a boron nitride nanotube inserted in a silicon nitride membrane immersed in an aqueous ionic solution. The considered nanotubes were fixed in a silicon nitride membrane and an external electrical field was applied on the systems along the axis of nanotubes. We found that the (7, 7) and (8, 8) boron nitride nanotubes were exclusively selective to ions. A (7, 7) boron nitride nanotube could selectively conduct Na + ions. In contrast, a (8, 8) boron nitride nanotube could selectively conduct Cl − ions. Some simulated properties, including the ionic current, the water structure inside nanotubes, the retention time of the ions, ion-water radial distribution functions, and normalized transport rate of water with respect to the number of transported ions, were calculated. The current was found to increase linearly with voltage.

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Section: Computational Methods and Detailsmentioning

confidence: 99%

Molecular dynamics simulation of ion separation and water transport through boron nitride nanotubes

Azamat

Sardroodi

Rastkar

2015

Desalination and Water Treatment

Self Cite

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“…It has been shown that the small diameter of CNTs rejects ions and only water molecules can be passed through the nanotubes. 5,12,13 Some studies have experimentally indicated that water molecules can enter CNTs. 14 It can be mentioned that further studies on CNTs can reveal their potential applications.…”

Section: Introductionmentioning

confidence: 99%

Water desalination through armchair carbon nanotubes: a molecular dynamics study

2014

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In this paper, molecular dynamics simulations were performed to study desalination performance of armchair carbon nanotubes (CNTs). The studied systems included the (7, 7) and (8, 8) CNTs embedded in a silicon nitride membrane immersed in an aqueous ionic solution. For desalinating water, an external electrical field was applied to the systems along the axis of nanotubes. The results indicated that the (7, 7) and (8, 8) CNTs were exclusively selective to ions. The (7, 7) CNT selectively separated sodium ions from aqueous solution. In contrast, the (8, 8) CNT selectively separated chlorine ions. CNTs ion selectivity is justified by calculating the potential of mean force for each ion in the related system. Also, the results were confirmed using the following simulated properties: ion current, retention time of ions, transport rate for water molecules, the average density of water inside the CNTs, and the radial distribution functions of ions-water. Based on the findings of this study, the studied systems can be recommended as a model for the desalination of water.

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“…BNNTs are structural analogues of CNTs with alternative carbon atoms of CNT substituted by boron and nitrogen atoms, possess wider band gap, greater thermal stability and more resistant to chemical oxidation in comparison to the carbon structure counterpart [19][20][21]. There are also reports which show the selective ion transport characteristics of BNNTs [22][23][24]. These exciting properties with their unique morphology have motivated researchers to explore the possibility of using BNNTs in nano medicine [25], water purification [22,26] and as gas sensors [27].…”

Section: Introductionmentioning

confidence: 96%

Theoretical investigations on Zundel cation present inside boron-nitride nanotubes: Effect of confinement and hydrogen bonding

Tripathy¹,

Jena²,

Samanta³

et al. 2015

Chemical Physics

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The preferential permeation of ions across carbon and boron nitride nanotubes

Cited by 28 publications

References 39 publications

Molecular dynamics simulation of ion separation and water transport through boron nitride nanotubes

Molecular dynamics simulation of ion separation and water transport through boron nitride nanotubes

Water desalination through armchair carbon nanotubes: a molecular dynamics study

Theoretical investigations on Zundel cation present inside boron-nitride nanotubes: Effect of confinement and hydrogen bonding

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