Makale detayı · 2023
Recent advances in computational modeling of MOFs: From molecular simulations to machine learning
Dergi
Coordination Chemistry Reviews- Yıl
- 2023
- Tür
- article
Veri kaynağı ayrımı
- YÖKSİS dergi adı Coordination Chemistry Reviews
- OpenAlex OpenAlex zenginleştirmesi (özet, atıf, konular)
Özet
OpenAlex · İngilizce
The reticular chemistry of metal–organic frameworks (MOFs) allows for the generation of an almost boundless number of materials some of which can be a substitute for the traditionally used porous materials in various fields including gas storage and separation, catalysis, drug storage and delivery. The number of MOFs and their potential applications are growing so quickly that, when novel MOFs are synthesized, testing them for all possible applications is not practical. High-throughput computational screening approaches based on molecular simulations of materials have been widely used to investigate MOFs and identify the optimal MOFs for a specific application. Despite the growing computational resources, given the enormous MOF material space, computational identification of promising MOFs requires more efficient approaches in terms of time and effort. Leveraging data-driven science techniques can offer key benefits such as accelerated MOF design and discovery pathways via the establishment of machine learning (ML) models and interpretation of complex structure-performance relationships that can reach beyond expert intuition. In this review, we present key scientific breakthroughs that propelled computational modeling of MOFs and discuss the state-of-the-art approaches extending from molecular simulations to ML algorithms. Finally, we provide our perspective on the potential opportunities and challenges for the future of big data-driven MOF design and discovery.
Konular
Atıflar
OpenAlex cited_by_count. WoS veya Scopus atıf sayısı değildir; o kaynaklar için ayrı kolon yoktur.
216 atıf
OpenAlex cited_by_count (önbellek / veritabanı)
Yerel katalogda bu makaleye atıf yapan 12 yayın (OpenAlex referans eşleşmesi; tam dünya listesi değildir).
- Heuristic algorithm for an optimal solution of fully fuzzy transportation problem 2024
- Artificial Intelligence in Biomaterials: A Comprehensive Review 2024
- Biomedical Applications of Metal–Organic Frameworks Revisited 2025
- On the shoulders of high-throughput computational screening and machine learning: Design and discovery of MOFs for H2 storage and purification 2023
- Analysis of photocatalytic CO2 reduction over MOFs using machine learning 2024
- Advancing CH4/H2 separation with covalent organic frameworks by combining molecular simulations and machine learning 2023
- Synergistic integration of graphene quantum dots into metal–organic framework-5 for enhancing triboelectric nanogenerator performance 2024
- Combining computational screening and machine learning to explore MOFs and COFs for methane purification 2024
- Combining computational screening and machine learning to explore MOFs and COFs for methane purification 2024
- Molecular docking study of frequently used food additives for selected targets depending on the chromosomal abnormalities they cause 2024