Work

The CH4/CO2 Gas Mixture Separation Using the Graphene, SiC, and BN Nanochannels: A Comprehensive Computational Approach

Year: 2025

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide This study presents a comprehensive computational investigation into the separation of CH 4 /CO 2 gas mixtures using nanochannels based on graphene, silicon carbide (SiC), and boron nitride (BN). Molecular dynamics (MD) simulations were employed to evaluate the adsorption dynamics, permeation rates, and separation efficiency of these two-dimensional materials under varying pressures and configurations. Graphene exhibited superior CH 4 permeability due to its atomic thickness and high surface energy, though selectivity was limited by weak interaction with CO 2 . SiC demonstrated moderate gas permeability with enhanced CO 2 selectivity, attributed to its stronger adsorption sites and balanced transport dynamics. BN displayed exceptional impermeability, effectively acting as a molecular sieve for CO 2, driven by its high surface polarity and robust barrier properties. The diffusion coefficients and interaction energies revealed a strong material dependence, with CO 2 exhibiting higher diffusion and adsorption on polar surfaces. At the same time, CH 4 showed reduced mobility due to weaker van der Waals interactions. These findings underscore the significance of nanoscale structural control and surface engineering in optimizing gas separation performance. The insights provided by this study lay a robust foundation for designing hybrid nanochannel architectures, which leverage the unique properties of each material to achieve advanced separation systems. This work holds promise for developing scalable, energy-efficient membranes for clean energy applications, carbon capture, and industrial gas processing.

Source: ACS Omega

DOI: 10.1021/acsomega.5c03400

Authors: Jafar Azamat, Mahdi Alizadeh, Nima Ajalli

Institutions: Farhangian University, Sahand University of Technology, Babol Noshirvani University of Technology

Language: English

Topic: Membrane Separation and Gas Transport

Subfield: Mechanical Engineering

Field: Engineering

Domain: Physical Sciences

SDG: Climate action

Open Access status: gold

Estimated APC paid: $1,935