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

Neek-Amal, M.; Lohrasebi, A.; Mousaei, Mahdi; Shayeganfar, Farzaneh; Radha, Boya; Peeters, F. M.

doi:10.1063/1.5037992

Cited by 47 publications

(120 citation statements)

References 52 publications

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“…Hydrated graphene interfaces are of particular interest due to posible applications, including desalination [34,35,36,37,38] decontamination [39,40,41], energy storage [42,43], heterogeneous catalysis, graphene exfoliation and transferring [44,16]. Graphene confinement enriches the complex phase diagram of bulk water in simulations [45,46,47,48,49,50,51,52,53,4,54,55] and experiments [56,57,58,59], and changes the water dynamics and structure, as seen numerically [60,61,62,63,8,64,65,66,5,6,67,68,69] and in laboratories [7,70,71].…”

Section: Introductionmentioning

confidence: 99%

Water under extreme confinement in graphene: Oscillatory dynamics, structure, and hydration pressure explained as a function of the confinement width

Calero

Franzese

2020

Journal of Molecular Liquids

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Graphene nanochannels are relevant for their possible applications, as in water purification, and for the challenge of understanding how they change the properties of confined liquids. Here, we use all-atom molecular dynamics simulations to investigate water confined in an open graphene slit-pore as a function of its width w, down to sub-nm scale. We find that the water translational and rotational dynamics exhibits an oscillatory dependence on w, due to water layering.The oscillations in dynamics correlate with those in hydration pressure, which can be negative (hydrophobic attraction), or as high as ∼ 1 GPa, as seen in the experiments. At pore widths commensurable with full layers (around 7.0Å and 9.5Å for one and two layers, respectively), the free energy of the system has minima, and the hydration pressure vanishes. These are the separations at which the dynamics of confined water slows down. Nevertheless, the hydration pressure vanishes also where the free energy has maxima, i.e., for those porewidths which are incommensurable with the formation of well-separated layers, as w 8.0Å. Around these values of w, the dynamics is faster than in bulk, with water squeezed out from the pore. This behavior has not been observed for simple liquids under confinement, either for water in closed nano-pores. The decomposition of the free energy clarifies the origins of the dynamics speedups

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Section: Introductionmentioning

confidence: 99%

Water under extreme confinement in graphene: Oscillatory dynamics, structure, and hydration pressure explained as a function of the confinement width

Calero

Franzese

2020

Journal of Molecular Liquids

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“…The phase behavior of two-dimensional (2D) ice is the subject of recent experimental and theoretical interest, and is still controversial [1][2][3][4][5][6][7][8]. Recently the report of the observation of monolayer, bilayer, and trilayer ice using transmission electron microscopy [1] was challenged [9]; however, several theoretical studies based on both classical force fields and ab initio simulations revealed the exciting possibility of exploring 2D-ice structures at specific conditions [2,3,10,11].…”

Section: Introductionmentioning

confidence: 99%

Electronic, dielectric, and optical properties of two-dimensional and bulk ice: A multiscale simulation study

et al. 2020

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The intercalated water into nanopores exhibits anomalous properties such as an ultralow dielectric constant. Multiscale modeling and simulations are used to investigate the dielectric properties of various crystalline two-dimensional ices and bulk ices. Although the structural properties of two-dimensional (2D) ices have been extensively studied, much less is known about their electronic and optical properties. First, by using density functional theory and density functional perturbation theory (DFPT), we calculate the key electronic, optical, and dielectric properties of 2D ices. Performing DFPT calculations, both the ionic and electronic contributions of the dielectric constant are computed. The in-plane electronic dielectric constant is found to be larger than the out-of-plane dielectric constant for all the studied 2D ices. The in-plane dielectric constant of the electronic response (ε el ) is found to be isotropic for all the studied ices. Second, we determined the dipolar dielectric constant of 2D ices using molecular dynamics simulations at finite temperature. The total out-of-plane dielectric constant is found to be larger than 2 for all the studied 2D ices. Within the framework of the random-phase approximation, the absorption energy ranges for 2D ices are found to be in the ultraviolet spectra. For comparison purposes, we also elucidate the electronic, dielectric, and optical properties of four crystalline ices (ice VIII, ice XI, ice Ic, and ice Ih) and bulk water.

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“…The density of water in the channel after filling is reported as the number of water molecules per unit area ( ρ 2D = n w / L x / L y ). Use of an area density avoids having to define an effective nanochannel height, 62 which for very narrow nanochannels depends strongly on the arbitrary volume occupied by the atoms at the edge of each wall. The area densities, provided in Table 1, increase with nanochannel height from 11.0 molecules per nm 2 for n = 1 to 67.3 molecules per nm 2 for n = 6, due to the increasing number of water layers that can be accommodated.…”

Section: Resultsmentioning

confidence: 99%

A molecular simulation study into the stability of hydrated graphene nanochannels used in nanofluidics devices

et al. 2022

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

Cited by 47 publications

References 52 publications

Water under extreme confinement in graphene: Oscillatory dynamics, structure, and hydration pressure explained as a function of the confinement width

Water under extreme confinement in graphene: Oscillatory dynamics, structure, and hydration pressure explained as a function of the confinement width

Electronic, dielectric, and optical properties of two-dimensional and bulk ice: A multiscale simulation study

A molecular simulation study into the stability of hydrated graphene nanochannels used in nanofluidics devices

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