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YouTube

The Role of Solvent in Crystal Nucleation from Solution

Applied Algebraic Topology Network via YouTube

Overview

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Explore the role of solvent in crystal nucleation from solution in this 34-minute lecture by Erik Santiso. Delve into the challenges of studying crystal nucleation and learn about simulation methods developed to predict polymorphic outcomes and rank nucleation rates in different solvents. Discover a new approach for fitting collective variables sensitive to changes in local solvent structure. Examine case studies on sulfamerazine, sulfadiazine, and urea nucleation to gain insights into how solvent local structure influences the nucleation mechanism. Understand the application of directional statistics and global order parameters in analyzing crystal formation processes.

Syllabus

Intro
Some (Big) Challenges
The string method
The Pair Distribution Function
How to model the f's?
Directional Statistics
Global Order Parameters
Case Study: Sulfamerazine and Sulfadiazine
Polymorph Selection in Sulfamerazine
Sulfamerazine: Order Parameters
Sulfamerazine (II): Minimum Free Energy Path
Sulfamerazine: Solvents and Polymorphs
Sulfamerazine: Solvent Effects
What is the solvent doing?
Urea Nucleation in Different Solvents
Urea: Solvent Order Parameters
Sulfadiazine: Solvent OPs

Taught by

Applied Algebraic Topology Network

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