Abstract

Zeolites are essentially nano testtubes. They are built from materials that are structurally related to quartz, which contain periodic arrays of holes whose dimensions are comparable to small molecules. They are excellent catalysts, molecular sieves and on-exchange media. They are used heavily in the petrochemical industry, and can be found in most households in washing detergents, double-glazed windows and some cat litters. Although not a household word, zeolites are an essential part of our lives. Over 50% of petrol has been in contact with a zeolite. Because of their usefulness, there is considerable effort to make new zeolites by random synthetic discovery. Consequently, their discovery rate is slow. In this talk, I will describe a rational approach to the design of new zeolites that uses graph combinatorics and global optimization methods. At present, we have identified over 5 million new hypothetical structures. The goal is to reduce this catalog to a shortlist of designer zeolites, whose properties are known ahead of synthesis, and whose methods of synthesis can be prescribed.