Molecular modelling for discovery and optimisation of liquid formulations

Annalaura Del Regno, Stephan Köhler, Peter Müller and Eduard Schreiner
BASF SE, Materials Molecular Modeling, Ludwigshafen, Germany

In a fast-growing economy, in which new products are brought to market every day, quick development of fine-tuned formulations is the key to success. To stay competitive in such a rapidly changing environment, BASF uses various digital technologies to speed up the development process and thus to support their customers and partners. Product development is an iterative process involving many steps and cycles. Our team develops and deploys computational methods to assist in the discovery and development of novel formulation products and the optimisation of existing ones. The goal of our efforts is to reduce the number of experiments and iteration cycles needed to bring a formulation from the lab-bench to the shelf. By utilizing the power of BASF’s Quriosity super computer and working closely with our experimental partners, we can accelerate the discovery process by (1) screening over hundreds of different formulations in a short period of time, (2) highlighting the most promising candidate, (3) understanding the microscopic interactions that make our products stable and (4) providing insight into their mechanism of action. Here, we will present an overview on how our parametrisation strategy, in combination with atomistic and coarse-grained modelling can be used to support the development of novel formulations in the home care, agriculture and oil sectors. We will show how these methods can be applied to study complex laundry formulations and determine washing performances, screen over different ingredients to improve the loading and emulsification behaviour of crop care formulations, and guide through the selection of different viscosity index improvers in the automotive sector.