Separation of methane from different gas mixtures using modified silicon carbide nanosheet: Micro and macro scale numerical studies

• Published in: Chinese journal of chemical engineering Vol. 28; no. 5; pp. 1268 - 1276
• Main Authors: Bayat, Golchehreh, Saghatchi, Roozbeh, Azamat, Jafar, Khataee, Alireza
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-05-2020; Research Laboratory of Advanced Water and Wastewater Treatment Processes, Department of Applied Chemistry, Faculty of Chemistry, University of Tabriz, Tabriz 51666-16471, Iran%Integrated Manufacturing Technologies Research and Application Center, Faculty of Engineering and Natural Sciences, Sabanci University, Orhanli, Tuzla, Istanbul 34956, Turkey%Department of Basic Sciences, Farhangian University, Tehran, Iran%Research Laboratory of Advanced Water and Wastewater Treatment Processes, Department of Applied Chemistry, Faculty of Chemistry, University of Tabriz, Tabriz 51666-16471, Iran; Department of Environmental Engineering, Gebze Technical University, Gebze 41400, Turkey; Institute of Research and Development, Duy Tan University, Da Nang 550000, Viet Nam
• Subjects: Computational fluid dynamics; Gas separation; Molecular dynamics; Silicon carbide nanosheets; Molecular dynamics; Gas separation; Computational fluid dynamics; Silicon carbide nanosheets
• ISSN: 1004-9541; 2210-321X
• DOI: 10.1016/j.cjche.2019.12.005

This research discusses the separation of methane gas from three different gas mixtures, CH4/H2S, CH4/N2 and CH4/CO2, using a modified silicon carbide nanosheet (SiCNS) membrane using both molecular dynamics (MD) and computational fluid dynamics (CFD) methods. The research examines the effects of different structures of the SiCNSs on the separation of these gas mixtures. Various parameters including the potential of the mean force, separation factor, permeation rate, selectivity and diffusivity are discussed in detail. Our MD simulations showed that the separation of CH4/H2S, and CH4/CO2 mixtures was successful, while simulation demonstrated a poor result for the CH4/N2 mixture. The effect of temperature on the diffusivity of gas is also discussed, and a correlation is introduced for diffusivity as a function of temperature. The evaluated value for diffusivity is then used in the CFD method to investigate the permeation rate of gas mixtures.
Two snapshots of the simulated systems containing silicon carbide nanosheets, methane and hydrogen sulfide gases (yellow: silicon; green: carbon; white: hydrogen and purple: sulfur). Silicon and Carbon atoms are displayed with van der Waals modes. [Display omitted]