Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks.

ABSTRACT: Organic structure directing agents (OSDAs) play a crucial role in the synthesis of micro- and mesoporous materials especially in the case of zeolites. Despite the wide use of OSDAs, their interaction with zeolite frameworks is poorly understood, with researchers relying on synthesis heuristics or computationally expensive techniques to predict whether an organic molecule can act as an OSDA for a certain zeolite. In this paper, we undertake a data-driven approach to unearth generalized OSDA-zeolite relationships using a comprehensive database comprising of 5,663 synthesis routes for porous materials. To generate this comprehensive database, we use natural language processing and text mining techniques to extract OSDAs, zeolite phases, and gel chemistry from the scientific literature publish

SUBMITTER: Jensen Z 

PROVIDER: S-EPMC8161479 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature