ArticleThe journal of physical chemistry letters2023
Efficient Generation of Large Collections of Metal-Organic Framework Structures Containing Well-Defined Point Defects.
Article in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 15 citations in OpenAlex.
- Computational Modeling of Reticular Materials: The Past, the Present, and the Future.Advanced materials (Deerfield Beach, Fla.) · 2025Review
- Equilibrium Separation of Siloxanes in Metal-Organic Frameworks.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Benchmarking Selected Density Functionals and Dispersion Corrections for MOF-5 and Its Derivatives.Journal of chemical theory and computation · 2025Article
- Quantifying the Uncertainty of Force Field Selection on Adsorption Predictions in MOFs.Journal of chemical theory and computation · 2024Article
- The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture.ACS central science · 2024Article
- Probing Structural Defects in MOFs Using Water Stability.The journal of physical chemistry. C, Nanomaterials and interfaces · 2024Article
- Machine Learning Models for Predicting Molecular Diffusion in Metal-Organic Frameworks Accounting for the Impact of Framework Flexibility.Chemistry of materials : a publication of the American Chemical Society · 2023Article
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
High-throughput molecular simulations of metal-organic frameworks (MOFs) are a useful complement to experiments to identify candidates for chemical separation and storage. All previous efforts of this kind have used simulations in which MOFs are approximated as defect-free. We introduce a tool to readily generate missing-linker defects in MOFs and demonstrate this tool with a collection of 507 defective MOFs. We introduce the concept of the maximum possible defect concentration; at higher defect concentrations, deviations from the defect-free crystal structure would be readily evident experimentally. We studied the impact of defects on molecular adsorption as a function of defect concentrations. Defects have a slightly negative or negligible influence on adsorption at low pressures for ethene, ethane, and CO
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.