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 CO2 and CH4 through a two-stage bilayer sub-nanometer porous graphene membrane design using molecular dynamics simulation. A CH4/CO2 gashouse mixture with 80 mol% CH4 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 CO2 and CH4 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 CO2 and CH4 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 CH4/CO2 gas mixtures by testing novel nanoporous graphene configurations.
Highlights
Due to growing greenhouse gases concentrations, especially carbon dioxide (CO2 )and methane (CH4 ), global warming has recently become a major global issue
Considering the foregoing, we aim to propose a novel membrane design based on two-stage bilayer porous graphene membranes
We investigated the permeation and separation performance of CH4 /CO2 gas mixture crossing through a two-stage bilayer nanoporous graphene (NPG) membrane using molecular dynamics simulation
Summary
Due to growing greenhouse gases concentrations, especially carbon dioxide (CO2 )and methane (CH4 ), global warming has recently become a major global issue. Due to growing greenhouse gases concentrations, especially carbon dioxide (CO2 ). Since CO2 is the most critical greenhouse gas released today, there have been many attempts to reduce. Using clean and environmentally sustainable manufacturing practices is a promising way to reduce the concentration of CO2 in the atmosphere. One of these approaches is the implementation of Carbon Capture and Storage (CCS) systems. In the last decade, using nanotechnology in selective separation and eliminating pollutants has received considerable interest [2]. Innovative nanomaterials such as developed porous materials, porous organic polymers, and Metal-Organic
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