このような安定性の高い有機金属骨格は、温室効果ガスの捕捉などの用途に役立つと期待されます。 These highly stable metal-organic frameworks could be useful for applications such as capturing greenhouse gases.
2023-04-04 マサチューセッツ工科大学(MIT)
これらの超安定な材料は、メタンガスのメタノールへの変換や温室効果ガスの回収などの用途に利用できる可能性がある。MOFは多孔質構造であるためガス用途に適しており、また剛直なカゴ状構造であるため、ドラッグデリバリーなど他のさまざまな用途に使用することができます。
＜関連情報＞
- https://news.mit.edu/2023/scientists-computational-modeling-design-ultrastable-materials-0404
- https://www.cell.com/matter/fulltext/S2590-2385(23)00111-X
機械学習モデルを用いて安定な断片から再構築した超安定性MOFのデータベース A database of ultrastable MOFs reassembled from stable fragments with machine learning models
Aditya Nandy,Shuwen Yue.Changhwan Oh,Chenru Duan,Gianmarco G. Terrones,Yongchul G. Chung,Heather J. Kulik
Matter Published:April 04, 2023
DOI:https://doi.org/10.1016/j.matt.2023.03.009
Highlights
•Machine learning models enable construction of stable hypothetical MOFs
•Existing hypothetical MOF databases lack highly stable MOFs
•Sampling more net topologies and inorganic nodes leads to highly stable MOFs
•Simulations of elastic moduli and methane deliverable capacity reveal design rules
Summary
High-throughput screening of hypothetical metal-organic framework (MOF) databases can uncover new materials, but their stability in real-world applications is often unknown. We leverage community knowledge and machine learning (ML) models to identify MOFs that are thermally stable and stable upon activation. We separate these MOFs into their building blocks and recombine them to make a new hypothetical MOF database of over 50,000 structures with orders of magnitude more (1) connectivity nets and (2) inorganic building blocks than were present in prior databases. This database shows a 10-fold enrichment of ultrastable MOF structures that are stable upon activation and more than 1 standard deviation more thermally stable than the average experimentally characterized MOF. For nearly 10,000 ultrastable MOFs, we compute elastic moduli to confirm that these materials have good mechanical stability, and we report methane deliverable capacities. We identify privileged metal nodes in ultrastable MOFs that optimize gas storage and mechanical stability simultaneously.
