Water diffusion in carbon nanotubes under directional electric frields: Coupling between mobility and hydrogen bonding

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

doi:10.1016/j.chemphys.2020.110849

Cited by 23 publications

(10 citation statements)

References 49 publications

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“…Simulations and experiments with water confined inside carbon nanotubes can reveal unusual physical properties, especially for diffusion behavior and viscosity. These properties strongly depend on the geometrical characteristics of the CNT (tube diameter and chirality) and can directly affect water distribution inside the cage leading to unusual water performance in a confined space [ 34 , 35 , 36 , 37 , 38 , 39 , 40 ]. Several studies have shown for CNTs and BNNTs an ordered structure of water molecules essentially related to the metallicity and diameter of the tube.…”

Section: Introductionmentioning

confidence: 99%

From Behavior of Water on Hydrophobic Graphene Surfaces to Ultra-Confinement of Water in Carbon Nanotubes

2021

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In recent years and with the achievement of nanotechnologies, the development of experiments based on carbon nanotubes has allowed to increase the ionic permeability and/or selectivity in nanodevices. However, this new technology opens the way to many questionable observations, to which theoretical work can answer using several approximations. One of them concerns the appearance of a negative charge on the carbon surface, when the latter is apparently neutral. Using first-principles density functional theory combined with molecular dynamics, we develop here several simulations on different systems in order to understand the reactivity of the carbon surface in low or ultra-high confinement. According to our calculations, there is high affinity of the carbon atom to the hydrogen ion in every situation, and to a lesser extent for the hydroxyl ion. The latter can only occur when the first hydrogen attack has been achieved. As a consequence, the functionalization of the carbon surface in the presence of an aqueous medium is activated by its protonation, then allowing the reactivity of the anion.

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Section: Introductionmentioning

confidence: 99%

From Behavior of Water on Hydrophobic Graphene Surfaces to Ultra-Confinement of Water in Carbon Nanotubes

2021

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“…Water transport in carbon nanotubes is highly dependent on the diameter of the tubes. ,− ,− Considering the high resistance to flow in the inlet and outlet regions of small-diameter CNTs, the flow rate and water molecule flux through the CNTs will decrease markedly with decreasing CNT diameters . For small-diameter tubes, the size of the fluid particles becomes crucial and occupies a considerable portion of the determining mobility.…”

Section: Resultsmentioning

confidence: 99%

“…For small-diameter tubes, the size of the fluid particles becomes crucial and occupies a considerable portion of the determining mobility. However, for those with a larger diameter, these effects will diminish. , Some experimental data significantly suggest that the configuration of water in nanotubes can vary according to their diameters. − ,,, …”

Section: Resultsmentioning

confidence: 99%

Flow through Deformed Carbon Nanotubes Predicted by Rigid and Flexible Water Models

Mendonça,

de Moraes,

Kirch

et al. 2023

J. Phys. Chem. B

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In this study, using nonequilibrium molecular dynamics simulation, the flow of water in deformed carbon nanotubes is studied for two water models TIP4P/2005 and simple point charge/FH (SPC/FH). The results demonstrated a nonuniform dependence of the flow on the tube deformation and the flexibility imposed on the water molecules, leading to an unexpected increase in the flow in some cases. The effects of the tube diameter and pressure gradient are investigated to explain the abnormal flow behavior with different degrees of structural deformation.

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“…Macroscopic systems do not necessarily work in the same way as they do at the nanoscale level. For example, measurements and computational simulations showed that water confined in carbon nanotubes (CNTs) is expected to have structural, transport, and dynamical properties different from those observed in the bulk liquid. − …”

Section: Introductionmentioning

confidence: 99%

Water Diffusion in Carbon Nanotubes for Rigid and Flexible Models

et al. 2023

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We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the hydrogen bonds that water forms depends on the structure of the nanotube, directly affecting the diffusion of water. The simulation results reveal that, due to the hydrophobic nature of carbon nanotubes and the degrees of freedom imposed by the water force fields, water molecules tend to avoid the surface of the carbon nanotube. This junction of variables plays a central role in the diffusion of water, mainly in narrow and/or deformed nanotubes, governing the mobility of confined water in a nontrivial way, where the greater the degree of freedom of the water force field, the smaller mobility it will have in confinement as we limit the competition between area and volume and it no longer plays the unique role in changing water diffusivity.

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Water diffusion in carbon nanotubes under directional electric frields: Coupling between mobility and hydrogen bonding

Cited by 23 publications

References 49 publications

From Behavior of Water on Hydrophobic Graphene Surfaces to Ultra-Confinement of Water in Carbon Nanotubes

From Behavior of Water on Hydrophobic Graphene Surfaces to Ultra-Confinement of Water in Carbon Nanotubes

Flow through Deformed Carbon Nanotubes Predicted by Rigid and Flexible Water Models

Water Diffusion in Carbon Nanotubes for Rigid and Flexible Models

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