Water desalination through fluorine-functionalized nanoporous graphene oxide membranes

Hosseini, Mostafa; Azamat, Jafar; Erfan-Niya, Hamid

doi:10.1016/j.matchemphys.2018.10.063

Cited by 48 publications

(16 citation statements)

References 52 publications

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“…Molecular dynamics (MD) simulation (also known as molecular mechanics, MM) is a significant computational approach that enables the study of particle interactions between atoms by solving Newton's equations of motion within a given force field. They are useful in examining the implication of the intermolecular interactions (bond stretching and angle bending) and intramolecular interactions (van der Waals and electrostatic interactions) on the behavior of ions and molecules in a system (Hosseini et al, 2019). In addition, the behavior of relatively large molecular systems even up to 10 9 atoms can be investigated within a physical reasonable timescale of 1 ns and 1 μs.…”

Section: Molecular Dynamics (Md) Simulationmentioning

confidence: 99%

Recent advances on graphyne and its family members as membrane materials for water purification and desalination

et al. 2023

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Graphyne and its family members (GFMs) are allotropes of carbon (a class of 2D materials) having unique properties in form of structures, pores and atom hybridizations. Owing to their unique properties, GFMs have been widely utilized in various practical and theoretical applications. In the past decade, GFMs have received considerable attention in the area of water purification and desalination, especially in theoretical and computational aspects. More recently, GFMs have shown greater prospects in achieving optimal separation performance than the experimentally derived commercial polyamide membranes. In this review, recent theoretical and computational advances made in the GFMs research as it relates to water purification and desalination are summarized. Brief details on the properties of GFMs and the commonly used computational methods were described. More specifically, we systematically reviewed the various computational approaches employed with emphasis on the predicted permeability and selectivity of the GFM membranes. Finally, the current challenges limiting their large-scale practical applications coupled with the possible research directions for overcoming the challenges are proposed.

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Section: Molecular Dynamics (Md) Simulationmentioning

confidence: 99%

Recent advances on graphyne and its family members as membrane materials for water purification and desalination

et al. 2023

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“…A point to note is that the values of x feed , x middle , x permeate , and slit size used in this work do not include van der Waals’ radius of the carbon atoms (1.7 Å) and center-to-center distances can be derived by adding 3.4 Å to the values used in our work. In the graphene slits modeled, the edges of the slits are not functionalized like in some reported works. , This is to elucidate the steric exclusion effects , from electrostatic effects in salt rejection.…”

Section: Model Descriptionmentioning

confidence: 99%

“…In the graphene slits modeled, the edges of the slits are not functionalized like in some reported works. 9,27 This is to elucidate the steric exclusion effects 8,28 from electrostatic effects 29 in salt rejection.…”

Section: Model Descriptionmentioning

confidence: 99%

On the Performance of Vertically Aligned Graphene Array Membranes for Desalination

Toh

Ang

Lin

et al. 2022

ACS Appl. Mater. Interfaces

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In this paper, we perform molecular dynamics simulations to investigate the performance of multilayer graphene slit membranes. Graphene slit membranes at a critical slit size have been found to be promising desalination membranes. In this contribution, it is shown that multilayer slit membranes have the potential to provide significantly better permeability while retaining outstanding salt rejection. Improved permeability of the membrane is achieved by using slits of widths larger than the critical slit size required to reject salt through size exclusion, and desalination of sea water is performed by increased resistance to salt passage through the multilayering. To facilitate the design process of future multilayer membranes, we analyze the flow resistance of the membrane as a combination of electrical resistors in series and show that this analogy works for membranes where the layers possess the same slit size, as well as membranes with layers of different slit sizes. Comparing with single layer graphene membranes, it was shown that it is possible to obtain 55% improvement in permeability without loss in salt rejection capabilities through multilayering. This opens up possibilities for membrane designers to be free from the restrictions of using a single layer graphene slit membrane with a fixed slit width.

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“…The water flux is also predicted to be several orders of magnitude higher than that of the existing RO membrane because of the extremely small thickness of the membrane. Other simulation attempts reported later provided a more comprehensive understanding of functionalized NPG membranes. , Besides the simulation results, such a single-layer NPG has been produced . The author grew single-layer graphene via chemical vapor deposition (CVD) on a copper foil with the boundary of size at 50 μm, and then the single-layer nondefect graphene was transferred to a silicon nitride substrate with a 2 μm hole for the desalination test.…”

Section: Pore Structure and Corresponding Water Desalination Performancementioning

confidence: 99%

Carbon Nanopore-Tailored Reverse Osmotic Water Desalination

Liu

Wang

2020

ACS EST Water

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Water desalination is receiving an increasing amount of attention because of the global concern of sustainability. Emerging nanoporous materials are investigated to selectively separate ions for producing freshwater. This review addresses the role of nanopores in ion/water separation and then discusses current efforts and state-of-the-art methods regarding the effect of nanopore geometry on the water desalination process and performance, particularly carbon nanostructure-based water desalination. Finally, the prospect of nanopore-induced water desalination is described.

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Water desalination through fluorine-functionalized nanoporous graphene oxide membranes

Cited by 48 publications

References 52 publications

Recent advances on graphyne and its family members as membrane materials for water purification and desalination

Recent advances on graphyne and its family members as membrane materials for water purification and desalination

On the Performance of Vertically Aligned Graphene Array Membranes for Desalination

Carbon Nanopore-Tailored Reverse Osmotic Water Desalination

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