Molecular Design of Novel Carbon-Based Materials for CO ₂ Capture by Swing Adsorption Processes

Abstract

The possibility of fine-tuning structural features of carbon-based materials at the molecular scale, in combination with progress made on modelling realistic carbon-based structures, enables the development of predictive models for target applications. However, further knowledge is still needed regarding the effect of surface/topological characteristics on the behavior of the confined fluids for their optimization for final use. Hence, in this contribution, molecular simulations on carbonaceous materials are presented, from building the atomistic model to their process application for CO₂ capture and separation from flue gases. The evaluation was done based on performance indicators such as working capacities and energy requirements in swing adsorption processes.

Keywords: CO2 Adsorption, Activated Carbons, Molecular Simulations, Hierarchical Zeolite Templated Carbons, Swing Adsorption Processes