Multicomponent gas separation and purification using advanced 2D carbonaceous nanomaterials

Multicomponent gas separation and purification is an important pre- or post-processing step in industry. Herein, we employed a multiscale computational approach to investigate the possibility of multicomponent low-weight gas (H 2 , O 2 , N 2 , CO 2 , CH 4 ) separation and purification using novel po...

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Bibliographic Details
Published in:RSC advances 2020-06, Vol.1 (41), p.24255-24264
Main Authors: Mahdizadeh, Sayyed Jalil, Goharshadi, Elaheh K
Format: Article
Language:English
Subjects:
Binary mixtures
Carbon dioxide
Chemical Sciences
Chemistry
compass
Computer simulation
Density functional theory
Diffusion barriers
force-field
Gas separation
Gases
graphdiyne
graphene
graphyne
hydrogen separation
Kemi
Mathematical analysis
Membranes
Methane
Molecular dynamics
Morse potential
Multiscale analysis
Nanomaterials
planar
points
Post-production processing
predictions
Purification
Quantum mechanics
Selectivity
Time dependence
Unit cell
Wave dispersion
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Summary:Multicomponent gas separation and purification is an important pre- or post-processing step in industry. Herein, we employed a multiscale computational approach to investigate the possibility of multicomponent low-weight gas (H 2 , O 2 , N 2 , CO 2 , CH 4 ) separation and purification using novel porous 2D carbonaceous nanomaterials, namely Graphdiyne (GD), Graphenylene (GN), and Rhombic-Graphyne (RG). The dispersion-corrected plane-wave density functional theory (DFT) calculation combined with the Climbing Image Nudged Elastic Band (CI-NEB) method was employed to study the gas/membrane interaction energy and diffusion barrier of different gases passing through the geometrically optimized membranes. The results from CI-NEB calculations were then fitted to the Morse potential function to construct a bridge between quantum mechanics calculations and non-equilibrium molecular dynamics (NEMD) simulation. The selectivity of each membrane for all binary mixtures was calculated using the estimated diffusion energy barriers based on the Arrhenius equation. Finally, a series of extensive NEMD simulations were carried out to evaluate the real word and time dependent separation process. According to the results, CH 4 molecules can be completely separated from the other gases using a GD membrane, O 2 molecules from CH 4 , N 2 , and CO 2 by a GN membrane, and H 2 molecules from all other gases using a RG membrane. Multicomponent gas separation and purification is an important pre- or post-processing step in industry.
ISSN:2046-2069
2046-2069
DOI:10.1039/d0ra04286b