Abstract:

Molecular modeling has historically been viewed as a research tool with little connection back to commercial products. Computational power, expertise, and precise knowledge of chemical space, along with mismanaged expectations has limited the impact of molecular modeling in industrial settings until recently. With advances in physics-based simulation methods and machine learning, molecular simulation is quickly becoming routine alongside experimentation. In this talk, the utility of modeling to develop new products, rationalize product (mis)behavior, and understand how modeling can empower researchers to drive innovation will be highlighted. Case studies will be discussed that illustrate how modeling, when correctly applied, can provide novel insight into design and selection of surfactant-based formulations and interactions with packaging.