Article detail · 2009
Progress Opportunities and Challenges for Applying Atomically DetailedModeling to Molecular Adsorption and Transport in Metal OrganicFramework Materials
Journal
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCHISSN 0888-5885
The ISSN points to another catalog journal; the name is from the YÖKSİS record.
- Year
- 2009
- Type
- article
Data source split
- YÖKSİS YÖKSİS article record
- YÖKSİS venue INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Catalog match (ISSN) Industrial and Engineering Chemistry Research
- OpenAlex OpenAlex enrichment (abstract, citations, topics)
Abstract
OpenAlex · English
Metal−organic framework (MOF) materials are a class of nanoporous materials that have many potential advantages over traditional nanoporous materials for adsorption and other chemical separation technologies. Because of the large number of different MOFs that exist, efforts to predict the performance of MOFs using molecular modeling can potentially play an important role in selecting materials for specific applications. We review the current state-of-the-art in the molecular modeling and quantum mechanical modeling of MOFs. Quantum mechanical calculations have been used to date to examine structural and electronic properties of MOFs and the calculation of MOF−guest interactions. Molecular modeling calculations using empirical classical potential calculations have been used to study pure and mixed fluid adsorption in MOFs. Similar calculations have recently provided initial information about the diffusive transport of adsorbed fluids in MOFs.
Topics
Citations
OpenAlex cited_by_count. Not a WoS or Scopus citation count; those sources have no separate column here.
314 citations
OpenAlex cited_by_count (cache / database)
72 publications in the local catalog that cite this work (OpenAlex reference match; not the full global list).
- Can Metal Organic Framework Materials Play a Useful Role in Large ScaleCarbon Dioxide Separations 2010
- Biomedical Applications of Metal Organic Frameworks 2011
- Biomedical Applications of Metal Organic Frameworks 2011
- Opportunities and challenges of MOF-based membranes in gas separations 2015
- Opportunities and challenges of MOF based membranes in gas separations 2015
- Recent advances in computational modeling of MOFs: From molecular simulations to machine learning 2023
- Selecting metal organic frameworks as enabling materials in mixed matrixmembranes for high efficiency natural gas purification 2010
- Efficient Methods for Screening of Metal Organic Framework Membranes forGas Separations Using Atomically Detailed Models 2009
- Assessment of a Metal Organic Framework Membrane for Gas SeparationsUsing Atomically Detailed Calculations CO2 CH4 N 2 H 2 Mixtures inMOF 5 2009
- Assessment of a Metal-Organic Framework Membrane for Gas Separations Using Atomically Detailed Calculations: CO2, CH4, N2, H2 Mixtures in MOF-5 2009