Molecular dynamics study of pressure-driven water transport through graphene bilayers

Liu, Bo; Wu, Renbing; Baimova, Julia A.; Wu, Hong; Law, Adrian Wing‐Keung; Dmitriev, Sergey V.

doi:10.1039/c5cp04976h

Cited by 91 publications

(73 citation statements)

References 43 publications

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“…For a flat GE layer, the PES at the FSS maps well with the honeycomb lattice structure of GE. The minimum potential energy is located around the hollow site of the honeycomb lattice structure while the maximum energy is located around the site on top of the C atoms, which agrees well with previous works2535. The PES at the MPS shows a dramatically different pattern as compared to that at the FSS, though both are highly localized along both the x - and y-directions with a periodic and alternative pattern.…”

Section: Resultssupporting

confidence: 89%

“…However, the water density distribution along the z -direction shows that for all the wave amplitudes A investigated, water is significantly densified near the GE layers, forming two first solvation shells (FSSs) near the inner surfaces of the lower and upper GE layers, respectively. This indicates that the layered water structure that forms inside the flat GE bilayers as reported by previous works25 is preserved when the morphology of the bilayers changes. As A increases, the heights of the two peaks increase slightly and the distance between them also decreases mildly.…”

Section: Resultssupporting

confidence: 77%

“…The previous study has demonstrated that the water flow rate inside the flat GE bilayer highly depends on the distance between the GE layers, and increases as the distance increases25. Hence, it can be predicted from Eqs.…”

Section: Resultsmentioning

confidence: 91%

“…The water flow has an increased sensitivity to the channel morphology when the interlayer distance increases, an opposite phenomenon compared with a macroscale flow. This is because when the water molecules flow in the GE bilayer, they are severely confined by the GE layers and tend to form a layered structure25. At a small interlayer distance of 10 Å, the water molecules form a clear layered structure.…”

Section: Resultsmentioning

confidence: 99%

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Channel morphology effect on water transport through graphene bilayers

Liu

Law

et al. 2016

Sci Rep

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The application of few-layered graphene-derived functional thin films for molecular filtration and separation has recently attracted intensive interests. In practice, the morphology of the nanochannel formed by the graphene (GE) layers is not ideally flat and can be affected by various factors. This work investigates the effect of channel morphology on the water transport behaviors through the GE bilayers via molecular dynamics simulations. The simulation results show that the water flow velocity and transport resistance highly depend on the curvature of the graphene layers, particularly when they are curved in non-synergic patterns. To understand the channel morphology effect, the distributions of water density, dipole moment orientation and hydrogen bonds inside the channel are investigated, and the potential energy surface with different distances to the basal GE layer is analyzed. It shows that the channel morphology significantly changes the distribution of the water molecules and their orientation and interaction inside the channel. The energy barrier for water molecules transport through the channel also significantly depends on the channel morphology.

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Section: Resultssupporting

confidence: 89%

Section: Resultssupporting

confidence: 77%

Section: Resultsmentioning

confidence: 91%

Section: Resultsmentioning

confidence: 99%

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Channel morphology effect on water transport through graphene bilayers

Liu

Law

et al. 2016

Sci Rep

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“…6(a), showing the formation of several structuring layers for scCO 2 molecules, which is consistent with previous reports. 18,24,37,60 For H ¼ 7.25Å, the two symmetrical density peaks indicate that scCO 2 form two primary adsorption layers due to partial superimposition of the attractive potentials from two surfaces.…”

Section: Resultsmentioning

confidence: 99%

Pressure-driven supercritical CO₂transport through a silica nanochannel

Liu

et al. 2018

RSC Adv.

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A thorough understanding of supercritical CO 2 (scCO 2 ) transport through nanochannels is of prime significance for the effective exploitation of shale resources and the mitigation of greenhouse gas emission. In this work, we employed the non-equilibrium molecular dynamics simulations method to investigate the pressure-driven scCO 2 transport behavior through silica nanochannels with different external forces and pore sizes. The simulations reveal that the capability of scCO 2 diffusion enhances both in the bulk region and the surface adsorbed layer with the increasing of pressure gradient or nanochannel size, in addition, the slip length increases nonlinearly with the external acceleration or nanochannel width increases and finally reaches a maximum value. The negative slippage occurs at lower pressure gradient or within the narrower nanochannel. Overall, it is the combined effect of strong adsorption, surface diffusion and slippage that causes the nonlinear relation between flow rate and pressure gradient or nanochannel size. The present work would provide theoretical guidance for the scCO 2 enhanced shale oil/gas recovery, CO 2 storage, and mass transport in nanoporous materials.

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Facilitated Water Transport through Graphene Oxide Membranes Functionalized with Aquaporin‐Mimicking Peptides

et al. 2018

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Water purification by membranes is widely investigated to address concerns related to the scarcity of clean water. Achieving high flux and rejection simultaneously is a difficult challenge using such membranes because these properties are mutually exclusive in common artificial membranes. Nature has developed a method for this task involving water-channel membrane proteins known as aquaporins. Here, the design and fabrication of graphene oxide (GO)-based membranes with a surface-tethered peptide motif designed to mimic the water-selective filter of natural aquaporins is reported. The short RF8 (RFRFRFRF, where R and F represent arginine and phenylalanine, respectively) octapeptide is a concentrated form of the core component of the Ar/R (aromatic/arginine) water-selective filter in aquaporin. The resulting GO-RF8 shows superior flux and high rejection similar to natural aquaporins. Molecular dynamics simulation reveal the unique configuration of RF8 peptides and the transport of water in GO-RF8 membranes, supporting that RF8 effectively emulates the core function of aquaporins.

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Molecular dynamics study of pressure-driven water transport through graphene bilayers

Abstract: Water molecules form layered structures inside graphene bilayers and ultra-high pressure-driven flow rates can be observed.

Cited by 91 publications

References 43 publications

Channel morphology effect on water transport through graphene bilayers

Channel morphology effect on water transport through graphene bilayers

Pressure-driven supercritical CO₂transport through a silica nanochannel

Facilitated Water Transport through Graphene Oxide Membranes Functionalized with Aquaporin‐Mimicking Peptides

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Molecular dynamics study of pressure-driven water transport through graphene bilayers

Abstract: Water molecules form layered structures inside graphene bilayers and ultra-high pressure-driven flow rates can be observed.

Cited by 91 publications

References 43 publications

Channel morphology effect on water transport through graphene bilayers

Channel morphology effect on water transport through graphene bilayers

Pressure-driven supercritical CO2transport through a silica nanochannel

Facilitated Water Transport through Graphene Oxide Membranes Functionalized with Aquaporin‐Mimicking Peptides

Contact Info

Product

Resources

About

Pressure-driven supercritical CO₂transport through a silica nanochannel