InterPore2026

Molecular simulations of CO2 capture by selective adsorption on biomass-derived activated carbons.

19 May 2026, 15:05

1h 30m

Poster Presentation (MS13) Fluids in Nanoporous Media Poster

Speaker

Manar Nouadria

Description

Biomass-derived Activated Carbons (AC) are highly porous materials dominated by micropores, providing large adsorption surface areas and strong selectivity. Such materials are widely used in gas separation and have high potential for environmental and energy applications including CO₂ capture. These applications have made gas adsorption processes on porous carbon materials highly attractive for both experimental and theoretical investigations. More recently, molecular simulation techniques have gained increasing attention in these studies, as they provide valuable insights into the adsorption mechanisms.

In this work we use Grand Canonical Monte Carlo (GCMC) molecular simulations to model the adsorption and selectivity in CO₂/CH₄ and CO₂/N₂ gas mixtures on realistic functionalized AC nanostructures. The AC structures were generated using the Replica Exchange Molecular Dynamics (REMD) method producing different H/C and O/C atomic ratios enabling the investigations of varying those atomic ratios on the adsorption and selectivity of CO₂ as well as studying the role of humidity in such conditions.[1] Through this approach our objective is to provide a more rigorous understanding of the CO₂ adsorption phenomena in microporous carbons producing valuable results of adsorption properties of CO₂ under the effect of the previously mentioned factors. We believe that such results are very crucial in guiding the optimization and design of materials and feasible conditions for industrial processes and will provide useful information for further investigations of more complex adsorption conditions bringing us closer to a more realistic and accurate modeling of industrial processes.