Efficient CH 4 /CO 2 Gas Mixture Separation through Nanoporous Graphene Membrane Designs

Naiyer Razmara, Alexsandro Kirch, Julio Romano Meneghini and Caetano Rodrigues Miranda
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Naiyer Razmara: Department of Mechanical Engineering, Escola Politécnica, University of São Paulo, São Paulo 05315-970, SP, Brazil
Alexsandro Kirch: Instituto de Física, Universidade de Sao Paulo, CP 66318, São Paulo 05315-970, SP, Brazil
Julio Romano Meneghini: Department of Mechanical Engineering, Escola Politécnica, University of São Paulo, São Paulo 05315-970, SP, Brazil
Caetano Rodrigues Miranda: Instituto de Física, Universidade de Sao Paulo, CP 66318, São Paulo 05315-970, SP, Brazil

Energies, 2021, vol. 14, issue 9, 1-16

Abstract: Nanoporous graphene membranes have drawn special attention in the gas-separation processes due to their unique structure and properties. The complexity of the physical understanding of such membrane designs restricts their widespread use for gas-separation applications. In the present study, we strive to propose promising designs to face this technical challenge. In this regard, we investigated the permeation and separation of the mixture of adsorptive gases CO 2 and CH 4 through a two-stage bilayer sub-nanometer porous graphene membrane design using molecular dynamics simulation. A CH 4 /CO 2 gashouse mixture with 80 mol% CH 4 composition was generated using the benchmarked force-fields and was forced to cross through the porous graphene membrane design by a constant piston velocity. Three chambers are considered to be feeding, transferring, and capturing to examine the permeation and separation of molecules under the effect of the two-stage membrane. The main objective is to investigate the multistage membrane and bilayer effect simultaneously. The permeation and separation of the CO 2 and CH 4 molecules while crossing through the membrane are significantly influenced by the pore offset distance (W) and the interlayer spacing (H) of the bilayer nanoporous graphene membrane. Linear configurations (W = 0 Å) and those with the offset distance of 10 Å and 20 Å were examined by varying the interlayer spacing between 8 Å, 12 Å, and 16 Å. The inline configuration with an interlayer spacing of 12 Å is the most effective design among the examined configurations in terms of optimum separation performance and high CO 2 and CH 4 permeability. Furthermore, increasing the interlayer distance to 16 Å results in bulk-like behavior rather than membrane-like behavior, indicating the optimum parameters for high selectivity and permeation. Our findings present an appropriate design for the effective separation of CH 4 /CO 2 gas mixtures by testing novel nanoporous graphene configurations.

Keywords: separation; binary mixture; molecular dynamics; nanoporous graphene (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2021
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