This project seeks to accelerate the rate of discovery of new useful zeolites by computer-aided design. Using graph theory and efficient combinatorial searches, new hypothetical zeolite frameworks will be discovered. Their physical properties will be calculated and their likely usefulness for particular molecular interactions will be evaluated. Tools to assist the synthesis of particular frameworks, such as template identification, will be developed. A searchable interactive database of hypothetical zeolite frameworks will be openly available online. Users will be able to explore the physical properties of zeolites and to upload molecular shapes to find the best- matched pores. In addition, users who have synthesized a new material will be able to upload a powder diffraction pattern to find the best match, thereby accelerating the structure-solution of unknown materials. This work may well transform zeolite synthesis by allowing useful zeolite structures to be discovered (and filtered) ahead of synthesis by computer-assisted rationalization. This will allow synthesis efforts to be more efficiently focused on targeted structures.
Layperson's abstract
Zeolites are arguably one of the most useful classes of materials. Their structures contain crystalline arrays of pores and open channels that are wide enough to allow small molecules such as water and light oil molecules to enter and leave. In addition, their chemical composition allows them to behave as solid acids. Because of these useful properties, zeolites are used extensively in the petrochemical industry, and there is significant effort to synthesize new zeolites with different absorption properties. Currently, the rate of discovery of new zeolites is slow, being done, essentially, through trial and error.
This project seeks to accelerate the rate of discovery of new useful zeolites by computer-aided design. Hypothetical useful zeolites will be predicted by mathematical, statistical, and computational methods, and their physical properties will be computed in order to identify the potentially useful ones. This work may well transform zeolite synthesis by allowing useful zeolite structures to be discovered (and filtered) ahead of synthesis by computer-assisted rationalization. This will allow synthesis efforts to be more efficiently focused on targeted structures.
