Porous materials contain complex networks of void channels and cages that are exploited in many industrial applications. The zeolite class of these materials is the most well-known as they have found wide use in industry since the late 1950s, with common applications as chemical catalysts and membranes for separations and water softeners (their value is estimated at $350 billion per year). There is increasing interest in utilizing zeolites as membranes or adsorbents for CO2 capture applications. In addition to zeolites, metal organic frameworks (MOFs) and their subfamily of zeolitic imidazolate frameworks (ZIFs) have recently generated interest for their potential use in gas separation or storage. A key requirement for the success of any nanoporous material is that the chemical composition and pore geometry and topology must be optimal at the given conditions for a particular application. However, finding the optimal material is an arduous task, since the number of possible pore topologies is extremely large. There are approximately 190 unique zeolite frameworks known to exist today in more than 1400 zeolite crystals of various chemical composition and different geometrical parameters. However, these experimentally known zeolites constitute only a very small fraction of more than 2.7 million structures that are feasible on theoretical grounds. Databases of similar magnitude are being developed for other nanoporous materials such as new
MOFs or ZIFs. As a result, new automated computational and cheminformatic techniques need to be developed to characterize, categorize, and screen such large databases. Our Material Informatics team focuses on development of such techniques as well as work together with our collaborators (chemists, chemical engineers, mathematicians and computer scientists) to use these techniques to discover new materials with outstanding properties.
Assembling, Analyzing, and Steering the Design of New Materials