Surface Analysis-From Crystal Structures to Particle Properties.

Understanding the surface properties of particles is crucial for optimizing the performance of formulated products in various industries. However, acquiring this understanding often requires expensive trial-and-error studies. Here, we present advanced surface analysis tools that enable the visualization and quantification of chemical and topological information derived from crystallographic data. By employing functional group analysis, roughness calculations, and statistical interaction data, we facilitate direct comparisons of surfaces. We further demonstrate the practicality of our approach by correlating the sticking propensity of distinct ibuprofen morphologies with surface and particle descriptors calculated from a single crystal structure. Our findings support and expand upon previous work, demonstrating that the presence of a carboxylic acid group on the {011} facet leads to significant differences in particle properties and explains the higher electrostatic potential observed in the block-like morphology. While our surface analysis tools are not intended to replace the importance of chemical intuition and expertise, they provide valuable insights for formulators and particle engineers, facilitating informed, data-driven decisions to mitigate formulation risks. This research represents a significant step toward a comprehensive understanding of particle surfaces and their impact on products.