The objective of this project is the development and study of materials with enhanced potential for adsorption/storage of H2, CO2 and other gases of interest, based on metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs). These highly porous materials are capable of absorbing, retaining, separating, and releasing molecules in/from their porous networks.
The core innovation of the project is to use Materials Informatics by combining multiscale molecular simulations, machine learning, and topology optimization to accelerate the screening selection and design optimized morphologies to enhance the selectivity of CO2 and H2 within the MOF materials.
