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Multi-Objective De Novo Molecular Design of Organic Structure-Directing Agents for Zeolites Using Nature-Inspired Ant Colony Optimization

preprint
submitted on 30.05.2020, 13:16 and posted on 01.06.2020, 12:42 by Koki Muraoka, Watcharop Chaikittisilp, Tatsuya Okubo

Organic structure-directing agents (OSDAs) are often employed for synthesis of zeolites with desired frameworks. A priori prediction of such OSDAs has mainly relied on the interaction energies between OSDAs and zeolite frameworks, without cost considerations. For practical purposes, the cost of OSDAs becomes a critical issue. Therefore, the development of a computational de novo prediction methodology that can speed up the trial-and-error cycle in search for less expensive OSDAs is desired. This study utilized a nature-inspired ant colony optimization method to predict physicochemically and/or economically preferable OSDAs, while also taking molecular similarity and heuristics of zeolite synthesis into consideration. The prediction results included experimentally known OSDAs, candidates having structures closely related to known OSDAs, and novel ones, suggesting the applicability of this approach.

Funding

Computer-aided synthsis of innovative zeolites with heteroatoms in specific locations

Japan Society for the Promotion of Science

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Zeolite synthesis by computer-aided

Japan Society for the Promotion of Science

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History

Email Address of Submitting Author

koki.muraoka@gmail.com

Institution

The University of Tokyo

Country

Japan

ORCID For Submitting Author

0000-0003-1830-7978

Declaration of Conflict of Interest

There are no conflicts to declare.