Molecular insights into water desalination performance of pristine graphdiyne nanosheet membrane

Baghbani, Nasrin Banan; Azamat, Jafar; Erfan-Niya, Hamid; Majidi, Sima; Khazini, Leila

doi:10.1016/j.jmgm.2020.107729

Cited by 22 publications

(14 citation statements)

References 46 publications

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“…16,27 Considering that CNMs feature a mechanical behavior and strength similar to other carbon nanoporous 2D materials (nanoporous graphene, graphyne, and fullerites), 38 an effect of hydraulic pressure on filtration performance similar to those observed for these other materials would be expected for our CNMs. 16,27 Considering that we applied pressures around this lower value (maximum of 50 MPa), changes in the performance parameters are expected and certainly worth investigating, but they are likely to not be very significant.…”

Section: ■ Results and Discussionmentioning

confidence: 57%

“…One important aspect that deserves being investigated in future studies to further evaluate the potential of CNMs for water desalination is the effect of hydraulic pressure on the membrane pore sizes and consequently on the desalination performance. As discussed in the Computational Methods section, we chose to keep the membranes at a fixed position, as done in many other previous works. ,− Some studies have shown that under high pressures (higher than 50–100 MPa), the strain imposed by hydraulic pressure might lead to a slight increase in the pore sizes of carbon-based 2D materials, resulting in higher permeabilities and lower salt rejections compared to the ideal case (in the absence of out-of-plane bending), being this effect more intense for higher pressures. , Considering that CNMs feature a mechanical behavior and strength similar to other carbon nanoporous 2D materials (nanoporous graphene, graphyne, and fullerites), an effect of hydraulic pressure on filtration performance similar to those observed for these other materials would be expected for our CNMs. , Considering that we applied pressures around this lower value (maximum of 50 MPa), changes in the performance parameters are expected and certainly worth investigating, but they are likely to not be very significant.…”

Section: Results and Discussionmentioning

confidence: 99%

“…5 ns, depending on the CNM), on which the water flux shows a linear behavior with time (equivalently to a constant water permeability) and the salt concentration is closer to that of seawater (and therefore to the real operation conditions). Typical time intervals in similar studies range from 2 to 10 ns, ,− depending on the size of the simulation system and pore size/morphology.…”

Section: Computational Methodsmentioning

confidence: 99%

“…Furthermore, experimental works have proved the applicability of nanoporous graphene as a membrane, , including for water desalination . Other 2D materials investigated in computational studies include graphyne, , single-layer MoS 2 and phosphorene, − hexagonal boron nitride, − COF triazine frameworks, single-layer C 2 N, graphene oxide frameworks, , fullerites, and metal–organic frameworks (MOFs), among others. − …”

Section: Introductionmentioning

confidence: 99%

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Strain-Tunable Carbon Nanothread-Derived Membranes for Water Desalination

2021

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Carbon nanothread-derived nanomeshes are highly flexible two-dimensional (2D) structures with tunable pore size and shape, which allows fine control of their transport properties when applied as membranes. In this work, we use molecular dynamics simulations to investigate the performance of several nanomesh structures as membranes for water desalination through reverse osmosis. Results show that these membranes can operate in a wide range of water flow rate, with an optimal point that yields 100% NaCl rejection and water permeability as high as 106 L• cm −2 •day −1 •MPa −1 , higher than other nanoporous 2D materials reported in the literature. This promising performance is partially due to the elliptical pores of strained nanomeshes, which allow the passage of rotated water molecules while rejecting hydrated salt ions. Our results show that carbon nanothread-derived nanomeshes have great potential for application in water desalination processes and emphasize the importance of engineering pore shape in 2D materials when applied as reverse osmosis membranes.

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Section: ■ Results and Discussionmentioning

confidence: 57%

Section: Results and Discussionmentioning

confidence: 99%

Section: Computational Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Strain-Tunable Carbon Nanothread-Derived Membranes for Water Desalination

2021

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“…Membranes utilizing carbon nanotubes have been widely investigated and showed great potential using both axial flow and transverse flow, − graphene with pores or gaps large enough for water molecules to pass, − and multilayer graphene membranes making use of the interlayer spacing as a filter . Other carbon nanomaterials that have been investigated for potential applications as desalination membranes include the carbon nanocone and graphydine . In addition to pure carbon materials, functional low-dimensional carbon materials have also been shown to have effects on desalination …”

Section: Introductionmentioning

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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Low‐Density Multilayer Graphdiyne Film with Excellent Energy Dissipation Capability under Micro‐Ballistic Impact

Xiao

Jin

Liu

et al. 2023

Adv Funct Materials

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Dynamical performance of multilayer graphdiyne (MLGDY) with ultra‐low density and flexible features is investigated using laser‐induced micro‐projectile impact testing (LIPIT) and molecular dynamics (MD) simulations. The results reveal that the MLGDY exhibits excellent dynamic energy dissipation ability mainly due to the excellent in‐plane wave velocity resulting from the diacetylene linkages between benzene rings. In addition, the unique multiple crack tips and their propagation further promote the energy dissipation capability. The energy dissipation capability of the MLGDY is found to reduce with increasing thickness due to compression‐shear induced failure of several upper layers of relatively thick MLGDY, which hinders delocalized energy dissipation ability. Moreover, the impact resistance force of the MLGDY increases almost linearly with increasing impact velocity, demonstrating the applicability of the traditional compressive resistance theory of laminates for MLGDY. Based on the experimental observation and the simulation results, two feasible strategies, i.e., combining with high‐strength multi‐layer graphene and rotated graphdiyne (GDY) interlayer to avoid stacking of sp‐hybridized carbon atoms, are proposed to further improve the impact resistance of the MLGDY. The study provides direct proof of excellent impact resistance of the versatile MLGDY and proposes feasible fabrication strategies to further improve the anti‐ballistic performance in future.

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Molecular insights into water desalination performance of pristine graphdiyne nanosheet membrane

Cited by 22 publications

References 46 publications

Strain-Tunable Carbon Nanothread-Derived Membranes for Water Desalination

Strain-Tunable Carbon Nanothread-Derived Membranes for Water Desalination

On the Performance of Vertically Aligned Graphene Array Membranes for Desalination

Low‐Density Multilayer Graphdiyne Film with Excellent Energy Dissipation Capability under Micro‐Ballistic Impact

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