Surface Analysis with CSD-Particle
Introduction
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.
Learning Outcomes
- 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.
Requirements
- 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.
or
- 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.
Your CSDU Module
U Watch
This playlist introduces the module, explains what the CSD is, and demonstrates how to use the Surface Analysis tool in Mercury.
If you have completed another CSDU module before, you can start form the second video.
The slides are available here. If YouTube is not available in your country, contact us for alternative access to the videos.
U Test
Quiz & Certificate – 15 minutes.
Test what you have learnt in this quick quiz to finish the module and receive a completion certificate.
You will need to score 10/10 to receive the completion certificate. Do not worry if you don’t pass it at the first attempt; you can take this test multiple times!
It may take up to a few hours to receive your certificate. If you do not receive your certificate within a day, please contact us.
Next Steps
Feedback
How was it? Leave your feedback here – it takes less than 5 minutes.
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:
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“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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