How likely a substance is to enter the groundwater depends on its physical and chemical properties. Also, local conditions, such as the climate and soil characteristics, play an important role. The interactions of crop protection products with soil and their possible transport into groundwater are precisely defined by mathematical equations. Quriosity is capable of calculating these complex environmental situations needed to register crop protection products for > 400,000 scenarios in just a few hours instead of years. The models include the behavior and retention of the products as well as potential decomposition products in the environment – a prerequisite for approval on the European market and for the products’ sustainable use. Further information regarding BASF’s innovative solutions for farming, pest control and landscape management can be found here. 

One application example of our new supercomputer are molecular simulations for detergent formulations. Using Quriosity’s enormous computing power, we are able to explain with these simulations at molecular level how BASF’s existing and potential new detergent ingredients work. This results in a better understanding of products, formulations and processes, and thus enables greater innovation to be achieved in a shorter period of time. Further information regarding BASF’s innovative solutions for Home Care and Industrial & Institutional cleaning can be found here. 

The video shows the molecular simulation of a detergent formulation. All detergent ingredients (soap = white blobs, surfactants = greenish blobs, polymers = little sticks) are simulated as well as dirt (red) and the cotton surface (white, at the bottom). At the end of the simulation with about 26 million atoms, there is almost no dirt on the cotton surface. The polymers stabilize the dirt together with the surfactants and inhibit the re-deposition of dirt on the cotton surface.

The performance of molecules is determined by their properties. With the help of Quriosity, we create a huge database with computed molecular properties. These properties can be linked to the performance of BASF products by use of machine learning. Using this approach, our database enables us to find promising molecules for innovative BASF products.

Surfactants are key ingredients in many products for daily use such as dishwashing detergents or skin creams. Even at very low concentration, surfactants can form structures that influence the performance of a product such as the foaming of dishwashing detergents or how easy a cream can be applied to the skin. Using Quriosity we can now study surfactant systems to a high degree of accuracy. With these simulations we support the research and development teams to develop new formulations for home care, industrial & institutional cleaning and personal care products.