Nanoporous materials are a promising class of porous systems whose internal pores can selectively adsorb gas molecules from a mixture. This makes them highly relevant for gas storage and separation applications. Designing better materials requires knowing exactly how gas molecules behave inside these pores, but simulations of adsorption are simultaneously challenged by accuracy, efficiency, and reproducibility. Addressing all three within a single computational framework remains an open problem. This dissertation develops strategies that tackle each challenge, making simulations more accurate without becoming prohibitively expensive, and ensuring results can be shared and verified across the scientific community. The outcome is a more trustworthy computational foundation for the design of nanoporous materials for energy and environmental applications.
Abstract