The study of multilayer graphene membrane performance in O2 purification process: Molecular dynamics simulation

Mohammad Pour Panah; Bahman Parvandar Asadollahi; Roozbeh Sabetvand

doi:10.59400/n-c.v2i1.298

Mohammad Pour Panah Department of Physics, Faculty of Basic Sciences, Tarbiat Modares University, Tehran 14115-111, Iran
Bahman Parvandar Asadollahi Mechanical Engineering Department, Faculty of Engineering, Shahid Chamran University of Ahvaz, Ahvaz 61357-83151, Iran
Roozbeh Sabetvand Department of Energy Engineering and Physics, Faculty of Condensed Matter Physics, Amirkabir University of Technology, Tehran 159163-4311, Iran

Article ID: 298

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DOI: https://doi.org/10.59400/n-c.v2i1.298

Keywords: graphene; atomic membrane; molecular dynamics; purification process; oxygen; carbon dioxide

Abstract

We use molecular dynamics (MD) method to describe the atomic behavior of Graphene nanostructure for Oxygen molecules (O₂) separation from Carbon dioxide (CO₂) molecules. Technically, for the simulation of graphene-based membrane and O₂-CO₂ gas mixture, we used Tersoff and DREIDING force fields, respectively. The result of equilibrium process of these structures indicated the good stability of them. Physically, this behavior arises from the appropriate MD simulation settings. Furthermore, to describe the purification performance of graphene-based membrane, we report some physical parameters such as purification value, impurity rate, and permeability of membrane after atomic filtering process. Numerically, by defined membranes optimization, the purification value of them reach to 97.31%. Also, by using these atomic structures the CO₂ impurity which passed from graphene-based membrane reach to zero value.

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