Molecular simulations in metal–organic frameworks for diverse potential applications

As a new class of intriguing nanoporous materials, metal–organic frameworks (MOFs) have been considered for diverse potential applications. The number of MOFs synthesised to date is extremely large; thus, experimental testing alone is economically expensive and practically formidable. With rapidly growing computational resources, molecular simulation has become an indispensable tool to characterise, screen and design MOFs. Our research group has conducted comprehensive simulation studies in MOFs for carbon capture, hydrocarbon separation, alcohol adsorption and biofuel purification, water treatment, bio- and chiral separation and drug loading; furthermore, mechanical moduli, structural transition and thermal conductivity have also been examined. These systematic simulation studies are summarised in this review to demonstrate that simulation at a molecular level can secure the quantitative interpretation of experimental observation, provide the microscopic insight from bottom-up and facilitate the development of new MOFs.