Surface Analysis with CSD-Particle
In silico digital design methods are becoming more popular as tools to anticipate manufacturing and processing bottlenecks before they occur. Particle Informatics tools enable the wealth of data in the Cambridge Structural Database (CSD) to be used to provide insight into the surface chemistry and topology of crystal facets and to explore structural features that are important to mechanical properties.
In this CSDU module, you will explore tools from the CSD Software for particle analysis, in particular from the CSD-Particle suite. You will see in detail how to analyse small molecules particle surfaces using the Surface Analysis functionality, which enables you to assess the topology and the chemistry of the surface as well as estimate likely interactions.
- What particle informatics is and overview of the tools available in the CSD-Particle suite for particle analysis.
- How to perform a surface analysis using the desktop molecular visualizer software Mercury.
- How to visualize likely interactions with the surface by calculating Full Interaction Maps on surfaces.
- Mercury installed and a current valid CSD licence active that includes CSD-Particle (full academic licenses include CSD-Particle). For installation and licences visit the FAQs.
- Completed the Visualization 101 – Visualizing structural chemistry data with Mercury CSDU module.
- Completed the Analysing intermolecular interactions 101 – Full Interaction Maps CSDU module.
- Feeling comfortable with basics of Mercury visualization (navigating the Mercury interface, editing styles and colours, displaying packing diagrams).
- Knowing how to interpret Full Interaction Maps.
This module takes less than 2 hours to complete.
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Ready for more?
If you are going to use these tools in your work, do not forget to cite it when you publish.
You might find of interest:
“Particle Informatics”: Advancing Our Understanding of Particle Properties through Digital Design, Cryst. Growth Des., 2019, 19, 9, 5258–5266 – https://doi.org/10.1021/acs.cgd.9b00654
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