Nanoconfinement induced anomalous water diffusion inside carbon nanotubes

Ye, Hongfei; Zhang, Hongwu; Zheng, Yonggang; Zhang, Zhongqiang

doi:10.1007/s10404-011-0772-y

Cited by 61 publications

(80 citation statements)

References 34 publications

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“…In particular, the longitudinal diffusion decreases for CNT with diameters > 1 nm and increases when the diameter is < 1 nm. This prediction intriguingly correlates with other more recent results [57,[66][67][68][69] in which the characteristic 1 nm length-scale has been discussed in relation to a change in the diffusion regime of water.…”

Section: Discussionsupporting

confidence: 90%

“…This increase of longitudinal diffusion for confining distance < 1 nm has been discussed in other works [57,[66][67][68][69], finding relation with the water density under confinement [70], with controversial experimental and numerical results [59,71] and implications for the filtration of ions in water through sub-nm channels [48]. Table 2.…”

Section: Water Inside Cntsmentioning

confidence: 51%

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Structure and Dynamics of Water at Carbon-Based Interfaces

Martı́

Calero

Franzese

2017

Entropy

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Water structure and dynamics are affected by the presence of a nearby interface. Here, first we review recent results by molecular dynamics simulations about the effect of different carbon-based materials, including armchair carbon nanotubes and a variety of graphene sheets-flat and with corrugation-on water structure and dynamics. We discuss the calculations of binding energies, hydrogen bond distributions, water's diffusion coefficients and their relation with surface's geometries at different thermodynamical conditions. Next, we present new results of the crystallization and dynamics of water in a rigid graphene sieve. In particular, we show that the diffusion of water confined between parallel walls depends on the plate distance in a non-monotonic way and is related to the water structuring, crystallization, re-melting and evaporation for decreasing inter-plate distance. Our results could be relevant in those applications where water is in contact with nanostructured carbon materials at ambient or cryogenic temperatures, as in man-made superhydrophobic materials or filtration membranes, or in techniques that take advantage of hydrated graphene interfaces, as in aqueous electron cryomicroscopy for the analysis of proteins adsorbed on graphene.

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Section: Discussionsupporting

confidence: 90%

Section: Water Inside Cntsmentioning

confidence: 51%

Structure and Dynamics of Water at Carbon-Based Interfaces

Martı́

Calero

Franzese

2017

Entropy

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“…For the a > a c case, D decreases for decreasing a because of the confinement. This is not hard to understand since decreasing a allows less space for particles to move 38,[47][48][49] .…”

Section: Resultsmentioning

confidence: 99%

“…Similarly the self-diffusion coefficient, D, obtained through molecular dynamic simulations for atomistic models, below a certain radius increases with with decreasing radius 38,[47][48][49] .…”

Section: Introductionmentioning

confidence: 99%

“…Some simulations show a monotonical decrease of D with decreasing nanotube radius [54][55][56] while other simulations indicate the presence of a minimum 38,[47][48][49] . It has been suggested that the length of the nanotube and the length of the simulation would be responsible for the different results 3,57,58 and that friction should play also a relevant role 59 .…”

Section: Introductionmentioning

confidence: 99%

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Diffusion enhancement in core-softened fluid confined in nanotubes

Bordin

Oliveira

Diehl

et al. 2012

The Journal of Chemical Physics

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We study the effect of confinement in the dynamical behavior of a core-softened fluid. The fluid is modeled as a two length scales potential. This potential in the bulk reproduces the anomalous behavior observed in the density and in the diffusion of liquid water. A series of N pT Molecular Dynamics simulations for this two length scales fluid confined in a nanotube were performed. We obtain that the diffusion coefficient increases with the increase of the nanotube radius for wide channels as expected for normal fluids. However, for narrow channels, the confinement shows an enhancement in the diffusion coefficient when the nanotube radius decreases. This behavior, observed for water, is explained in the framework of the two length scales potential.

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Structure and Transport Properties of Water and Hydrated Ions in Nano‐Confined Channels

Zhu

Wang

Fan

et al. 2019

Advcd Theory and Sims

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Nano-confined flow is ubiquitous in modern engineering and biomedical applications. As the peculiar phenomena of nano-confined flow were continuously reported and traditional theories failed to describe them accurately, simulation efforts have been made to gain deeper insight. The objective of this paper is to provide an overview of the recent progress on nano-confined flow, including water flow and hydrated ions transport. This report starts with the water behavior under nano-confinement, summarizing the water structures, flow properties and their dependence on wall wettability, channel size, etc. The report also presents the efforts made to modify the existing theories to describe nano-confined flows. Then, the report goes to the hydrated ions. The dehydration process of hydrated ions and ions sieving are discussed in detail, and the effects of membrane surface charge, grafting functional groups, and external field on ions transport are reviewed. In this Progress Report, the transport properties of water and hydrated ions in nano-confined channels are highlighted, which is critical to the design and application of nanofluidic devices, such as nanofiltration membranes, biosensors, and other related fields.

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Nanoconfinement induced anomalous water diffusion inside carbon nanotubes

Cited by 61 publications

References 34 publications

Structure and Dynamics of Water at Carbon-Based Interfaces

Structure and Dynamics of Water at Carbon-Based Interfaces

Diffusion enhancement in core-softened fluid confined in nanotubes

Structure and Transport Properties of Water and Hydrated Ions in Nano‐Confined Channels

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