Machine-learning approach to the design of OSDAs for zeolite beta

Daeyaert, Frits; Ye, Fengdan; Deem, Michael W.

doi:10.1073/pnas.1818763116

Title: Machine-learning approach to the design of OSDAs for zeolite beta

Journal Article · 07 February 2019 · Proceedings of the National Academy of Sciences of the United States of America

DOI: https://doi.org/10.1073/pnas.1818763116 · OSTI ID:1613177

Daeyaert, Frits ^[1];

^[2];

^[2]

Rice Univ., Houston, TX (United States); DOE/OSTI
Rice Univ., Houston, TX (United States)

We report a machine-learning strategy for design of organic structure directing agents (OSDAs) for zeolite beta. We use machine learning to replace a computationally expensive molecular dynamics evaluation of the stabilization energy of the OSDA inside zeolite beta with a neural network prediction. We train the neural network on 4,781 candidate OSDAs, spanning a range of stabilization energies. We find that the stabilization energies predicted by the neural network are highly correlated with the molecular dynamics computations. We further find that the evolutionary design algorithm samples the space of chemically feasible OSDAs thoroughly. In total, we find 469 OSDAs with verified stabilization energies below -17 kJ/(mol Si), comparable to or better than known OSDAs for zeolite beta, and greatly expanding our previous list of 152 such predicted OSDAs. We expect that these OSDAs will lead to syntheses of zeolite beta.

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Research Organization:: Rice Univ., Houston, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Welch Foundation

Grant/Contract Number:: SC0019324

OSTI ID:: 1613177

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Issue: 9 Vol. 116; ISSN 0027-8424

Publisher:: National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

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Hydrothermal chemistry of silicates. Part XIV. Zeolite crystallisation in presence of mixed bases Aiello, R.; Barrer, R. M. Journal of the Chemical Society A: Inorganic, Physical, Theoretical https://doi.org/10.1039/j19700001470	journal	January 1970
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