High-throughput simulations to understand and control phase selectivity in zeolite crystallization

Zeolites are a diverse class of materials used in catalysis and separations thanks to their nanoporous structure. However, controlling the synthesis conditions to produce the desired material with the right composition is challenging. The team of researchers used nearly a million individual simulations to quantify how different templating molecules drive the selectivity towards one material versus another. The computer predictions were validated in the lab and resulted in more affordable and tunable versions of the materials that are used, for instance, in emission control of car exhausts. 

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