Abstract Scope |
Discovering and/or designing replacements for toxic chemicals such phthalates and per- and polyfluoroalkyl substances (PFAS) from coatings and materials requires modeling capabilities to not only identify discrete small molecules that can mimic PFAS properties but also predict the highly-nonlinear interactions of these additives in coating and materials formulations that give rise to performance metrics of interest (e.g., resistance to wear, plasticization, and flammability). Citrine Informatics is a materials and chemicals informatics software company for accelerated design of novel products and manufacturing processes. Several relevant Citrine success stories will be shared, including the discovery of high-conductivity organic semiconductors with Panasonic and the development of non-phthalate plasticizers for polystyrene plastics with MIT. In each case, Citrine’s tools were used to connect physics-based simulations and existing experimental data to predict real-world chemicals and materials performance and rapidly identify candidate materials for lab-scale validation, resulting in a significant acceleration of product development. |