Physics behind Water Transport through Nanoporous Boron Nitride and Graphene

Garnier, Ludovic; Szymczyk, Anthony; Malfreyt, Patrice; Ghoufi, Aziz

doi:10.1021/acs.jpclett.6b01365

Cited by 82 publications

(83 citation statements)

References 26 publications

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“…As shown in Figure 3, N W tends to level off after 5–8 ns as a result of the finite size of the high‐pressure reservoir. Figure shows the salt rejection R (defined as

R = 1 - \frac{C_{NaCl}^{outlet}}{C_{NaCl}^{inlet}}

, where C NaCl is the salt (NaCl) concentration) as a function of the water permeability P W for the four MWCNT as well as fully aromatic polyamide and sub‐nanoporous boron nitride (hBN) membranes (it has recently been shown that the water permeability of sub‐nanoporous hBN membranes can exceed that of nanoporous graphene [ 26,67 ] ). Water permeability accounts for both the surface area crossed by the water molecules ( A ) and the membrane thickness (

L_{z}

) and was defined as

P_{normalW} = \frac{N_{normalW} \cdot L_{Z}}{A Δ P \cdot t} \cdot 1.076 \cdot 10^{- 3}

(unit: kg m m −2 bar −1 h −1 ).…”

Section: Resultsmentioning

confidence: 99%

“…In a recent work, Garnier et al have shown that water permeation through subnanoporous boron nitride (sNBN) monolayers could even be faster than through nanoporous graphene, thus heralding boron nitride as a potential candidate for the next generation of nanofilters. [26] As mentioned previously, CNTs have demonstrated very interesting transport performance in terms of both water permeability and salt rejection. Among the different CNT materials, single-walled CNTs have been largely investigated as potential RO membranes while multi-walled CNTs (MWCNTs) have much less been considered for RO applications.…”

Section: Introductionmentioning

confidence: 84%

“…Water molecules were modeled by the non‐polarizable rigid TIP4P/2005 model. [ 50 ] Indeed, it has been shown that this model was capable to quantitatively reproduce the thermodynamical, [ 50,51 ] the interfacial, [ 26,49,52 ] and the transport [ 53–55 ] properties. The salt (NaCl) concentration of the feed solution (high‐pressure reservoir) was set to 1 mol L −1 .…”

Section: Computational Proceduresmentioning

confidence: 99%

“…[56,57] Additionally, it was recently shown that this model was able to take into account the situation at the water-graphene interface. [14,25,26,32,59] Therefore we can be confident in this force field to model the graphene-ions interactions, Na + and Cl − ions were randomly inserted in the high-pressure reservoir whereas water molecules were randomly inserted in both reservoirs. An illustration of the initial configuration is provided in Figure 2.…”

Section: Computational Proceduresmentioning

confidence: 99%

“…have shown that water permeation through sub‐nanoporous boron nitride (sNBN) monolayers could even be faster than through nanoporous graphene, thus heralding boron nitride as a potential candidate for the next generation of nanofilters. [ 26 ]…”

Section: Introductionmentioning

confidence: 99%

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Computational Assessment of Water Desalination Performance of Multi‐Walled Carbon Nanotubes

Ghoufi

Szymczyk

2020

Advcd Theory and Sims

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The desalination performance (water permeability and salt rejection) of both uncharged and charged multi‐walled carbon nanotubes (MWCNTs) is computationally assessed by means of pressure‐driven molecular dynamics simulations. It is shown that the performance of these materials surpass that of the widely used polyamide reverse osmosis membranes and are even better than 2D materials such as nanoporous graphene or boron nitride. The molecular origin of the fast water transport through MWCNT materials is ascribed to a synergic effect between the existence of a single water layer and low friction between water molecules and the carbon nanotube surface. Furthermore, for charged MWCNTs it is highlighted that the electrical charges on the nanotube surface result in a strong anchoring of ions and water molecules. This leads to clogging of the annular region between nanotubes and the generation of a force, which makes water transport through the central channel of the MWCNT faster.

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“…As shown in Figure 3, N W tends to level off after 5–8 ns as a result of the finite size of the high‐pressure reservoir. Figure shows the salt rejection R (defined as

R = 1 - \frac{C_{NaCl}^{outlet}}{C_{NaCl}^{inlet}}

L_{z}

) and was defined as

P_{normalW} = \frac{N_{normalW} \cdot L_{Z}}{A Δ P \cdot t} \cdot 1.076 \cdot 10^{- 3}

(unit: kg m m −2 bar −1 h −1 ).…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 84%

Section: Computational Proceduresmentioning

confidence: 99%

Section: Computational Proceduresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Computational Assessment of Water Desalination Performance of Multi‐Walled Carbon Nanotubes

Ghoufi

Szymczyk

2020

Advcd Theory and Sims

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A Review of Scalable Hexagonal Boron Nitride (h‐BN) Synthesis for Present and Future Applications

2022

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Ga-N, In-P, etc. Crystalline BN has typically been perceived as a purely synthetic material, [1] however geological findings provide evidence of structures similar to BN in rocks. [2] BN exhibits several stable crystal forms (see Figure 1A), for example, i) sp 3 bonded cubic and wurtzite forms; and ii) sp 2 bonded hexagonal and rhombohedral forms. [3] The cubic BN (c-BN) form has "zincblende" type crystal structure consisting of overlapping fcc cubic lattices consisting of B and N atoms. The c-BN crystal structure is analogous to that of diamond. The wurtzite form of BN (w-BN) is also sp 3 bonded like c-BN, however the wurtzite form consists of a hexagonal lattice with each ring sitting in a boat configuration. The w-BN crystal structure is analogous to that of the rare lonsdaleite, a carbon allotrope formed from graphite under immense heat and pressure. [4] Hexagonal boron nitride (h-BN) is a layered hexagonal crystal (a = 2.505 Å and c = 6.653 Å) belonging to the P6 3 /mmc space group with a structure analogous to that of graphite. [11,12] Alternating B and N atoms are sp 2 bonded in-plane to form a hexagonal lattice and several such layers are stacked to form the bulk h-BN crystal (Figure 1B). [11,12] The BN sp 2 bonding results in strong in-plane σ bonds leading to high in-plane thermal conductivity, chemical stability and strength, while empty π orbitals make h-BN electrically insulating (bandgap ≈ 5.955 eV). [3,13] The in-plane BN bonds exhibit ionic behavior due to the stronger electronegativity of the N atoms and results in layer to layer interactions between h-BN layers leading to AA′ stacking configuration, that is, each N atom in one layer is directly above the B atoms of the next layer (Figure 1B). [14] In addition to AA′ stacking, AB stacking (Bernal stacking) has also been occasionally observed in thin h-BN films even though this is a higher energy configuration. [15,5] Finally, BN is also observed in rhombohedral form (r-BN). Each layer of r-BN is the same crystal structure as that of h-BN (Figure 1A), however r-BN follows an ABC stacking configuration whereby boron still sits atop nitrogen atoms, except layers are offset such that the 1 and 3 atoms (N and N for example) sit atop the 4 and 6 atoms (B and B in this example) of the ring below. [3] Hexagonal boron nitride (h-BN) is a layered inorganic synthetic crystal exhibiting high temperature stability and high thermal conductivity. As a ceramic material it has been widely used for thermal management, heat shielding, lubrication, and as a filler material for structural composites. Recent scientific advances in isolating atomically thin monolayers from layered van der Waals crystals to study their unique properties has propelled research interest in mono/few layered h-BN as a wide bandgap insulating support for nanoscale electronics, tunnel barriers, communications, neutron detectors, optics, sensing, novel separations, quantum emission from defects, among others. Realizing these futuristic applications hinges on scalable cost-effective high-qual...

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Nano-Porous Graphene as Free-Standing Membranes

Kazemi

Abdol

2021

Two-Dimensional (2D) Nanomaterials in Separation Science

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Physics behind Water Transport through Nanoporous Boron Nitride and Graphene

Cited by 82 publications

References 26 publications

Computational Assessment of Water Desalination Performance of Multi‐Walled Carbon Nanotubes

Computational Assessment of Water Desalination Performance of Multi‐Walled Carbon Nanotubes

A Review of Scalable Hexagonal Boron Nitride (h‐BN) Synthesis for Present and Future Applications

Nano-Porous Graphene as Free-Standing Membranes

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