Multi-objective de novo molecular design of organic structure-directing agents for zeolites using nature-inspired ant colony optimization.

ABSTRACT: 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 the 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 OS

SUBMITTER: Muraoka K 

PROVIDER: S-EPMC8163217 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature