Hexagonal Boron Nitride (h-BN) in Solutes Separation

Majidi, Sima; Pakdel, Siamak; Azamat, Jafar; Erfan-Niya, Hamid

doi:10.1007/978-3-030-72457-3_7

Cited by 8 publications

(3 citation statements)

References 110 publications

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“…In this way, molecular dynamics (MD) simulations as a potent tool have provided a platform to obtain more profound understanding of the dynamics of gas components and the behavior of the system by computing the motion of species in a molecular complex. [48][49][50][51] By employing MD simulations, we evaluated the separation of the He/N 2 /CH 4 mixed gas through a dual membrane system and studied both the gas permeance and selectivity of the system. Separations were also conducted under various external pressures to set suitable conditions.…”

Section: Introductionmentioning

confidence: 99%

Highly efficient helium purification through a dual-membrane system: insights from molecular dynamics simulations

Pakdel,

Erfan-Niya,

Azamat

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Highly efficient helium purification through a dual-membrane system: insights from molecular dynamics simulations

Pakdel,

Erfan-Niya,

Azamat

et al. 2023

Phys. Chem. Chem. Phys.

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“…Besides the above-mentioned 2D nanosheets, hBN nanosheets have also been investigated as separation membranes by various researchers. ,,,,,,− Chen et al experimentally examined the water transport performance of amino-functionalized nanoporous hBN using a positive pressure setup. They found that the hBN membranes are highly stable in various organic solvents and water and showed high water flux and excellent selectivity in organic and aqueous solvents.…”

Section: Introductionmentioning

confidence: 99%

How Grain Boundaries and Interfacial Electrostatic Interactions Modulate Water Desalination via Nanoporous Hexagonal Boron Nitride

Sharma

Rajan

2022

J. Phys. Chem. B

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To fulfill the increasing demand for drinking water, researchers are currently exploring nanoporous two-dimensional materials, such as hexagonal boron nitride (hBN), as potential desalination membranes. A prominent, yet unsolved challenge is to understand how such membranes will perform in the presence of defects or surface charge in the membrane material. In this work, we study the effect of grain boundaries (GBs) and interfacial electrostatic interactions on the desalination performance of bicrystalline nanoporous hBN using classical molecular dynamics simulations supported by quantum−mechanical density functional theory (DFT) calculations. We investigate three different nanoporous bicrystalline hBN configurations, with symmetric tilt GBs having misorientation angles of 13.2, 21.8, and 32.2°. Using lattice dynamics calculations, we find that grain boundaries alter the areas and shapes of nanopores in bicrystalline hBN, as compared to the nanopores in monocrystalline hBN. We observe that, although bicrystalline nanoporous hBN with a misorientation angle of 13.2°shows an improved water flow rate by ∼30%, it demonstrates reduced Na + ion rejection by ∼6%, as compared to monocrystalline hBN. We also uncover the role of the nanopore shape in water desalination, finding that more elongated pores with smaller sizes (in 21.8-and 32.2°-misoriented bicrystalline hBN) can match water permeation through less elongated pores of slightly larger sizes, with a concomitant ∼3−4% decrease in Na + rejection. Simulations also predict that the water flow rate is significantly affected by interfacial electrostatic interactions. Indeed, the water flow rate is the highest when altered partial charges on B and N atoms were determined using DFT calculations, as compared to when no partial charges or bulk partial charges (i.e., charged hBN) were considered. Overall, our work on water/ion transport through nanopores in bicrystalline hBN indicates that the presence of GBs and surface charge can lead, respectively, to a decrease in the ion rejection and water permeation performance of hBN membranes.

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“…In this way, molecular simulations have suggested an appropriate method for modeling the behavior of complicated systems at the molecular level. MD simulation is a powerful technique that can be applied to understand such complexities and predict the behavior of the studied system. − We carried out MD simulations to investigate the separation of the N 2 /CO 2 gas mixture through the Si-PWN membrane. Furthermore, the system temperature and applied pressure influence on the separation performance of the Si-PWN membrane was investigated.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of CO₂/N₂ Gas Mixture Separation through a High-Silica PWN-type Zeolite Membrane

Mohammadzadeh

Pakdel

Azamat

et al. 2022

Ind. Eng. Chem. Res.

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PWN is classified as a member of the second generation of the RHO zeolite family, which is extended by embedding isoreticular structures. Here, we report the performance of a pure silica PWN-type (Si-PWN) zeolite membrane for separation of nitrogen (N 2 ) and carbon dioxide (CO 2 ) gas molecules using molecular dynamics simulations. The simulations were performed at different temperatures and applied pressure up to 10 MPa. It is found that the N 2 molecules can easily penetrate through Si-PWN, whereas no CO 2 molecule passage was seen owing to the strong van der Waals (vdW) interactions between CO 2 molecules and the Si-PWN membrane. Hence, the results suggested that Si-PWN has a very high selectivity of N 2 over CO 2 . Furthermore, the best N 2 permeance of 7.24 × 10 5 GPU across the membrane was obtained at 348 K and 0.25 MPa, which indicates the remarkable performance of Si-PWN in N 2 /CO 2 separation.

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Hexagonal Boron Nitride (h-BN) in Solutes Separation

Cited by 8 publications

References 110 publications

Highly efficient helium purification through a dual-membrane system: insights from molecular dynamics simulations

Highly efficient helium purification through a dual-membrane system: insights from molecular dynamics simulations

How Grain Boundaries and Interfacial Electrostatic Interactions Modulate Water Desalination via Nanoporous Hexagonal Boron Nitride

Theoretical Study of CO₂/N₂ Gas Mixture Separation through a High-Silica PWN-type Zeolite Membrane

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Hexagonal Boron Nitride (h-BN) in Solutes Separation

Cited by 8 publications

References 110 publications

Highly efficient helium purification through a dual-membrane system: insights from molecular dynamics simulations

Highly efficient helium purification through a dual-membrane system: insights from molecular dynamics simulations

How Grain Boundaries and Interfacial Electrostatic Interactions Modulate Water Desalination via Nanoporous Hexagonal Boron Nitride

Theoretical Study of CO2/N2 Gas Mixture Separation through a High-Silica PWN-type Zeolite Membrane

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Theoretical Study of CO₂/N₂ Gas Mixture Separation through a High-Silica PWN-type Zeolite Membrane