abstract
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This chapter examines the importance of materials in capturing carbon dioxide (CO
2 ) and the criteria for selecting these materials using modeling tools. The discussion starts by analyzing the adsorption process of CO2 capture as a phenomenon and selecting suitable adsorbent materials under different considerations. After that, an exploration of important modeling tools that can be used to simulate the CO2 process and to evaluate the performance of these materials is conducted. In addition, a brief overview of the relationship between theoretical mathematical models and experimental methods to validate and improve both is addressed. Additionally, it discusses the integration of mathematical programming and optimization approaches in the selection and performance of materials in the CO2 capture process and related technologies. Finally, it examines the economic and sustainability considerations when selecting materials, highlighting the need for technology to be economically feasible and environmentally sustainable. © 2024, IGI Global. All rights reserved.