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Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Moghadam, PZ 
Rogge, SMJ 
Chow, CM 
Wieme, J 

Abstract

Development of new materials via experiments alone is costly and can take years, if not decades, to complete. Advancements in the predictive power of computer simulations have enhanced our ability to design and develop materials in a fraction of the time required for experiments. Here, we demonstrate how the power of machine learning, trained by a combination of multi-level simulations, can predict the performance of metal-organic frameworks (MOFs), one of the most exciting advances of porous materials science. The machine-learning algorithm introduced here predicts the mechanical properties of existing and future MOFs in the order of seconds, allowing the design of robust structures. The principles of our computational approach can be translated to other problems so that MOF researchers can discover new materials for application in, e.g., catalysis, energy storage, and chemicals separation. We anticipate that our work will guide future efforts to make stable MOFs suitable for industry.

Description

Keywords

3403 Macromolecular and Materials Chemistry, 40 Engineering, 34 Chemical Sciences, Bioengineering

Journal Title

Matter

Conference Name

Journal ISSN

2590-2393
2590-2385

Volume Title

1

Publisher

Elsevier

Rights

All rights reserved
Sponsorship
Royal Society (UF160728)
European Research Council (726380)
The Royal Society (uf130122)
Royal Society (RGF/EA/180034)