Effect of layered water structures on the anomalous transport through nanoscale graphene channels

Chen, S; Draude, Adam P.; Nie, Anmin; Fang, Haiping; Walet, Niels R.; Gao, Shiwu; Li, J C

doi:10.1088/2399-6528/aac2a4

Cited by 14 publications

(18 citation statements)

References 55 publications

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“…There have been several studies on the ordering of water inside a hydrophobic nanocapillary [29][30][31]33,34 . Particularly monolayer/bilayer ice confined within a hydrophobic nanochannel has been studied using MD simulations 30,31,33,35,36 and using density functional theory calculations 37 . Such an ordering of water molecules can change significantly the density 8,38,39 and its viscosity 31 inside the channel.…”

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confidence: 99%

Fast water flow through graphene nanocapillaries: A continuum model approach involving the microscopic structure of confined water

Neek-Amal

Lohrasebi

Mousaei

et al. 2018

Applied Physics Letters

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Water inside a nanocapillary becomes ordered, resulting in unconventional behavior. A profound enhancement of water flow inside nanometer thin capillaries made of graphene has been observed [B. Radha et.al., Nature (London) 538, 222 (2016)]. Here we explain this enhancement as due to the large density and the extraordinary viscosity of water inside the graphene nanocapillaries. Using the Hagen-Poiseuille theory with slippage-boundary condition and incorporating disjoining pressure term in combination with results from molecular dynamics (MD) simulations, we present an analytical theory that elucidates the origin of the enhancement of water flow inside hydrophobic nanocapillaries. Our work reveals a distinctive dependence of water flow in a nanocapillary on the structural properties of nanoconfined water in agreement with experiment, which opens a new avenue in nanofluidics.

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confidence: 99%

Fast water flow through graphene nanocapillaries: A continuum model approach involving the microscopic structure of confined water

Neek-Amal

Lohrasebi

Mousaei

et al. 2018

Applied Physics Letters

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“…Further work is needed to unravel the features of water under ultra-confinement, where water could undergo structural and/or dynamical transitions. [102][103][104][105] In order to quantify the amount of hydrophobicity, we compute the contact angle of a liquid droplet located on a planar surface. As in an experimental drop-shape analysis [106], we prepare a liquid droplet containing 200 water molecules and locate it on top of a rigid and flat carbon surface.…”

Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Molecular dynamics study of nanoconfined TIP4P/2005 water: how confinement and temperature affect diffusion and viscosity

Zaragoza

Gonzalez

Joly

et al. 2019

Phys. Chem. Chem. Phys.

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In the last decades a large effort has been devoted to the study of water confined in hydrophobic geometries at the nanoscale (tubes, slit pores), because of the multiple technological applications of such systems, ranging from drugs delivery to water desalinization devices. To our knowledge, neither numerical/theoretical nor experimental approaches have so far reached a consensual un-derstanding of structural and transport properties of water under these conditions. In this work, we present molecular dynamics simulations of TIP4P/2005 water under different hydrophobic nanoconfinements (slit pores or nanotubes, with two degrees of hydrophobicity) within a wide temperature range. On the one side, water is more structured near the hydrophobic walls, inde-pendently on the confining geometries. On the other side, we show that the combined effect of confinement and curvature leads to an enhanced diffusion coefficient of water in hydrophobic nan-otubes. Finally, we propose a confined Stokes-Einstein relation to extract viscosity from diffusivity, whose result strongly differs from the Green-Kubo expression that has been used in previous work. We discuss the shortcomings of both approaches, which could explain this discrepancy.

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“…20 A recent study also showed that water flux enhancement can be driven by pressure difference. 25 The two-dimensional graphene channels substantially differ from the one-dimensional CNTs 15,16 because of the fact that they accommodate two-dimensional water structures and offer precise control of channel sizes down to the atomic scale.…”

Section: ■ Introductionmentioning

confidence: 99%

Coupled Transport of Water and Ions through Graphene Nanochannels

Zhao

Huang

et al. 2020

J. Phys. Chem. C

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Water and ion transport through graphene nanochannels has attracted considerable attention thanks to the possibility of dimensional control of the channel sizes down to a single atomic layer. Using molecular dynamics simulations, we systematically analyzed the coupled transport of water and ions in the solutions of LiCl, NaCl, and KCl salts as a function of channel sizes, applied electric fields, and salt concentrations. A universal order of ion flux is found with K + > Cl − > Na + ≈ Li + , and the K + flux is twice as large as those of Na + and Li + , indicating the ion selectivity with such graphene channels. The local structures and transport dynamics within the channels show sensitive dependence on the channel height, forming two-dimensional hydration shells in the low-height limit. The hydration shells of the ions undergo transformation from three-to two-dimensional structures upon entering the narrow channel. A power law relationship between the ion translocation time and electric field is also found and can be well described by the one-dimensional Langevin equation. In addition, the linear relation between the ion flux and concentration agrees well with the one-dimensional Poisson−Nernst−Planck equation. Our results provide insights into the ionic transport through graphene channels and have implications for the design of novel nanofluidic devices for selective ion transport in future applications.

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Effect of layered water structures on the anomalous transport through nanoscale graphene channels

Cited by 14 publications

References 55 publications

Fast water flow through graphene nanocapillaries: A continuum model approach involving the microscopic structure of confined water

Fast water flow through graphene nanocapillaries: A continuum model approach involving the microscopic structure of confined water

Molecular dynamics study of nanoconfined TIP4P/2005 water: how confinement and temperature affect diffusion and viscosity

Coupled Transport of Water and Ions through Graphene Nanochannels

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