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- W3199631386 abstract "Zeolites are versatile catalysts and molecular sieves with large topological diversity, but managing phase competition in zeolite synthesis is an empirical, labor-intensive task. In this work, we controlled phase selectivity in templated zeolite synthesis from first principles by combining high-throughput atomistic simulations, literature mining, human-computer interaction, synthesis, and characterization. Proposed binding metrics distilled from more than 586,000 zeolite-molecule simulations reproduced the extracted literature and rationalized framework competition in the design of organic structure-directing agents. Energetic, geometric, and electrostatic descriptors of template molecules were found to regulate synthetic accessibility windows and aluminum distributions in pure-phase zeolites. Furthermore, these parameters allowed us to realize an intergrowth zeolite through a single bi-selective template. The computation-first approach enables control of both zeolite synthesis and structure composition using a priori theoretical descriptors." @default.
- W3199631386 created "2021-09-27" @default.
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- W3199631386 date "2021-10-15" @default.
- W3199631386 modified "2023-10-14" @default.
- W3199631386 title "A priori control of zeolite phase competition and intergrowth with high-throughput simulations" @default.
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- W3199631386 doi "https://doi.org/10.1126/science.abh3350" @default.
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- W3199631386 hasPublicationYear "2021" @default.
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