New Functionality for Researchers Investigating Porous Materials including Metal-Organic Frameworks (MOFs)
Additional Information on Void Space, Surface Area, and Porosity Provided by the New Pore Analyser
New functionality in Mercury and the CSD Python API gives information on void space in a structure including surface area and volume. This provides insights into porosity by analysis of network accessibility and pore sizes.
Why is Void Space of Interest?
Porous materials, including MOFs, are of increasing research interest for many applications including carbon capture and storage, hydrogen storage, battery materials, and catalysis. This increased research interest is reflected in the growth of MOF structures in the Cambridge Structural Database (CSD).
Knowledge of void space in porous materials provides insight into the stability of a structure and their physical properties.
Pore Analyser provides useful data for porous material evaluation. Analysis requires minimal data preparation, saving time and effort. Using the CSD Python API allows high-throughput analysis of multiple structures for greater insights.
The functionality, available within existing CCDC software which allows use alongside all current tools, includes:
- Void surface area
- Two measurements of void volume
- Total and network-accessible values for surface and volume
- Pore limiting diameter
- Maximum pore diameter
- Void dimensionality.
Next Steps
- Learn more about the Cambridge Structural Database (CSD) – the comprehensive repository of validated and curated small molecule organic and metal-organic crystal structures.
- View, analyse, and understand molecular structures and their properties with Mercury.
- See how the CSD Python API can programmatically access structural chemistry data in the CSD and perform custom, repeatable molecular analyses.
- Learn more about the CSD MOF collection.
- Request a demo of the CSD and/or CSD software that supports scientific discovery, development, and analysis, and is trusted by thousands across industry and academia.