An atomistic simulation study to understand the structure and gas transport properties of some flexible MOFs

Porous materials have a wide range of applications in many fields such as gas separation, storage, catalysis, water purification, and drug delivery. In particular, separation of mixtures of chemicals plays a dominant role in the chemical and process industries. It is estimated that up to 60% of the capital cost of a refinery is attributable to separation operations. Through theoretical studies, this thesis aids in development of advanced porous materials based on flexible MOFs. These materials can reveal some degrees of intelligence and can efficiently separate gas mixtures. Incorporation of such materials could effectively reduce the cost of separation.