Competitive adsorption of CO₂, N₂, and CH₄ in coal-derived asphaltenes, a computational study.

ABSTRACT: Greenhouse gases are major contributors to global warming, and their concentration is increasing due to the widespread use of fossil fuels. Coal bed methane (CBM) offers a potential solution to this issue. However, the gas adsorption mechanisms of CBM, particularly in the context of coal-derived asphaltenes, are not fully understood. This study provides a comprehensive theoretical investigation of the competitive adsorption of carbon dioxide (CO 2 ), methane (CH 4 ), and nitrogen (N 2 ) in the processes of CO 2 - and N 2 -enhanced coalbed methane recovery, with a focus on coal-derived asphaltenes functionalized with CH 4 , NH, O, and S groups. Using the Grand Canonical Monte Carlo (GCMC) simulation method and performing Molecular Dynamics (MD) simulations, we studied the adsorption process

SUBMITTER: Valadi FM 

PROVIDER: S-EPMC11379724 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature