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(175f) A Light in the Dark: Leveraging High-Throughput Simulations to Navigate the Complex Energetic Landscape of Templating Organic Molecules Used for Zeolite Synthesis

Schwalbe-Koda, D., Massachusetts Institute of Technology
Kwon, S., MIT
Paris, C., Instituto de Tecnologia Quimica
Bello-Jurado, E., Instituto de Tecnologia Quimica, Universitat Politecnica de Valencia
Jensen, Z., Massachusetts Institute of Technology
Olivetti, E., Massachusetts Institute of Technology
Willhammar, T., Stockholm University
Corma, A., Instituto de Tecnologia Quimica (CSIC-UPV), Universidad Politecnica de Valencia
Moliner, M., ITQ (CSIC-UPV)
Gomez-Bombarelli, R., Massachusetts Institute of Technology
Generating simpler and less expensive OSDAs is essential to expand the palette of molecular sieves used in catalysis, separations, and ion-exchange. However, the complex interplay among synthesis conditions, including temperature, pH, precursor composition, as well as the unique structure-directing ability of organic and inorganic templates makes it difficult to predict the outcome of a particular synthesis a priori. Combining high throughput computational simulations capable of accurately predicting the interactions for thousands of OSDA-zeolite pairs with focused synthesis campaigns, we demonstrate a strategy to navigate the complex energetic landscape of templating organic molecules, identify suitable families of candidate structures, and down-select the simplest organic molecules for the synthesis of the target frameworks, including a variety of zeolite intergrowths. Overall, this work shows a new platform to find alternative organic directing agents that drive the formation of known zeolite frameworks with a higher phase selectivity, desired framework composition, or lower synthetic complexity.