Single layer hydrogenated graphyne membrane for selective hydrogen separation: A molecular dynamics simulation study

Alaghemandi, Mohammad

doi:10.1016/j.cplett.2015.03.052

Cited by 13 publications

(8 citation statements)

References 24 publications

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“…45 The size of the simulation box was of 36.11 × 62.52 × 140.00 Å 3 . To enhance the statistical accuracy of the data collected, 17 the box actually contained two parallel membranes with dimensions 36.11 × 62.52 Å 2 that were placed in the middle and at the end of the box. A Nose− Hoover thermostat with a relaxation constant of 0.5 ps has been employed to keep the temperature T of the system at 300 K. The cutoff distance for the nonelectrostatic and electrostatic components has been set to 15 Å, and the Ewald method has been applied for the calculation of electrostatic contributions.…”

Section: ■ Methodsmentioning

confidence: 99%

“…A possible alternative to porous adsorbing materials is represented by the use of membranes as molecular sieves, as shown in recent experimental and theoretical studies. Although they have a main issue about a trade-off between selectivity and permeability, their simplicity, efficiency, and lowimplementation cost make membrane-based technologies appealing for gas separation. − Among other materials, carbon-based membranes attracted much attention because of their properties: they are chemically inert and exhibit some advantages such as good thermal stability and hydrophobicity . Therefore, it seems convenient to propose them for CO 2 separation in postcombustion mixtures, where humid and hot gas streams have to be treated.…”

Section: Introductionmentioning

confidence: 99%

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Nanostructure Selectivity for Molecular Adsorption and Separation: the Case of Graphyne Layers

et al. 2018

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Graphynes are porous derivatives of graphene that can be considered as ideal 2D nanofilters. Here, we investigate by theoretical methods graphtriyne multilayers, proposing them as membranes featuring pores of subnanometer size suitable for CO 2 /N 2 separation and CO 2 uptake. The potential energy surfaces, representing the intermolecular interactions within the CO 2 /N 2 gaseous mixtures and between the graphtriyne layers and the molecules, have been formulated in an internally consistent way, by adopting potential models far more accurate than the traditional Lennard-Jones functions, routinely used to predict static and dynamical properties of matter. The new force fields so obtained and tested on accurate ab initio calculations have been used to perform extensive molecular dynamics simulations of membrane selectivity and adsorption. The accuracy of the potentials granted a quantitative description of the interactions and realistic results for the dynamics under a wide range of conditions of applied interest, indicating a single-layer permeation ratio CO 2 /N 2 of 4.25 (meaning that permeations of CO 2 are typically 4.25 times those of N 2). At low pressure, graphtriyne bilayer membranes exhibit good performances as a molecular sieving candidate for postcombustion CO 2 separation because of a high permeance and a relatively good selectivity. On the other hand, graphtriyne trilayer membranes present a relatively high interlayer adsorption selectivity and a high CO 2 uptake. Such properties make these graphyne nanostructures versatile materials competitive with other carbonbased adsorbing membranes suitable to cope with post-combustion CO 2 emissions. Moreover, guidelines for the extension of the proposed methodology to carbon nanostructures and other gaseous mixtures of relevance for atmosphere and combustion are also provided.

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Section: ■ Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Nanostructure Selectivity for Molecular Adsorption and Separation: the Case of Graphyne Layers

et al. 2018

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“…20,26 To investigate potential effects of pressure, simulations were performed with various ratios (100:100, 200:200, 300:300, 400:400 and 500:500). 27 The Dreiding force field which was validated by calculated potential energy curves for atoms in gas molecules and around pores in defected h-BN, is used to simulate membrane behavior.…”

Section: (I) Chmentioning

confidence: 99%

Modeling of Light Gases Purification and Carbon Dioxide Capture by 1B-3N and 1N-3B Defects

Rezaee¹,

Tafazzoli²

2019

Preprint

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“…Alaghemandi et al used hydrogenated α-GY with and without defects as membranes for molecular sieving of pairs of H 2 /N 2 and H 2 /CH 4 . 94 Since CH 4 molecule is impermeable, the selectivity of H 2 is infinity and is independent of temperature, whereas in case of H 2 /N 2 , the selectivity of H 2 decreases with increase in temperature due to high kinetic energy and permeation probability of N 2 . In case of hydrogenated α-GY with a defect (which is obtained by the removal of a carbon atom that is surrounded by three carbon atoms), H 2 selectivity increases with increase in temperature due to rearrangements of sp 3 free arms at the defect position.…”

Section: Graphynes For Gas Separationmentioning

confidence: 99%

Graphynes: indispensable nanoporous architectures in carbon flatland

et al. 2018

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Single layer hydrogenated graphyne membrane for selective hydrogen separation: A molecular dynamics simulation study

Cited by 13 publications

References 24 publications

Nanostructure Selectivity for Molecular Adsorption and Separation: the Case of Graphyne Layers

Nanostructure Selectivity for Molecular Adsorption and Separation: the Case of Graphyne Layers

Modeling of Light Gases Purification and Carbon Dioxide Capture by 1B-3N and 1N-3B Defects

Graphynes: indispensable nanoporous architectures in carbon flatland

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