2023 Virtual Workshop: Particle Shape Calculation Using CSD-Particle
Tuesday, 23 May 2023
1 pm BST (London, Lisbon)/ 8 am EDT (Georgia, New York)/ 8 pm CST (China, Macau, Taiwan)
Learn more about the relationships between crystal structures and particles and how to calculate and visualize the shapes and surfaces of those particles in this free, 90-minute, hands-on workshop!
In silico digital design methods are becoming more popular as tools to anticipate manufacturing and processing bottlenecks before they occur. Geometric and energetic methods for morphology prediction provide a link between crystal structure and particle shape and can provide insight into the interactions between molecules that drive crystal growth.
Workshop Content
The workshop will provide an overview of the tools available in the CSD-Particle suite, focusing on tools for predicting particle shapes.
We’ll also have hands-on activities to teach you how to use the desktop molecular visualizer software Mercury for:
- Predicting particle shape using geometric methods (BFDH - Bravais-Friedel-Donnay-Harker)
- Calculating lattice energies and intermolecular interactions (synthons) with forcefield methods
- Predicting particle shape energetically using the Attachment Energy method (VisualHabit).
The tutors hosting the event have developed these tools for particle analysis alongside experts from major pharmaceutical companies and academia. Join us to learn how you can best use Mercury and CSD-Particle in your workflows.
The workshop will be recorded and all registered participants will have access to the recording.
Who Should Attend?
- Formulation scientists
- Research scientists concerned with particle behaviour
- PhD and post-doc researchers interested in chemical and mechanical particle properties
- Commercial scientists concerned with the formulation and processing of crystalline products
- Scientists involved in manufacturing crystalline products, looking to reduce bottlenecks and predict processing issues earlier.
Software Requirements
As this is an interactive workshop, you’ll need access to CSD-Particle. If you are an academic and have a full CSD license, make sure your CSD Software version is later than the 2022.2 release. If you need to update the CSD Software, open Mercury, go to Help > Check for Updates, and follow the instructions on the screen.
CSD-Particle is available to all academic researchers with a CSD license, non-academic users require a CSD-Particle license. If you don't have access through an academic CSD license or a CSD Particle license, please when you register below check "No" to the question: "Do you or your institution have a current full CSD licence?" and we'll get you set up.
Entry Requirements
This workshop is open to everyone who wants to learn hands-on how to use the tools from the new CSD-Particle suite to visualize and analyse surface properties in the context of particles.
Familiarity with Mercury would be ideal. If you have not used Mercury before, we would recommend the following module from our on-demand CSDU courses: Visualisation 101 - Visualising structural chemistry data with Mercury.