Molecular simulation is pivotal in advancing carbon capture technologies by enabling the detailed study of how CO2 interacts with various materials at a microscopic level. It helps in selecting and designing materials with optimal adsorption capacities, understanding adsorption mechanisms like pore size and surface chemistry effects, and exploring innovative materials such as MOFs and COFs. Molecular simulation also aids in predicting adsorption behavior, material stability, and regeneration cycles, thereby accelerating the development of efficient carbon capture systems crucial for mitigating climate change.
