Multi-Scale Simulation for Developing and Optimizing Cosmetics Formulations

Digital transformation - As companies implement better “digital” systems to store and share experimental data across their organization, this data becomes more easily accessible to computational chemists to create and validate molecular models. Using the laws of statistical mechanics, these generated molecular models can be used to predict properties of complex formulations and unexplored cosmetics products.

We will showcase how to simulate the macro-scale product behavior of complex formulations using physics-based calculations on a molecular level. To do this we cover all aspects of multi-scale simulations in chemistry, crossing relevant length and time scales giving scientists the opportunity to model properties related to materials and processes. This enhances product development and helps material scientists to design novel formulations with the desired properties. We will highlight a few examples that include:

One example comprises stability calculations of oil-in-water emulsions to enhance the shelf life of cosmetics formulations. By designing a digital model for the complex formulation, and automatically assigning the proper set of molecular interaction parameters, it is possible to investigate the behavior of the emulsifier at the interface on a molecular level. From there we can calculate and minimize the interfacial tension of stabilized oil-water interfaces by optimizing the ingredient proportions and/or emulsifier structure.

Another example, the viscosity of a consumer product highly influences its processability. For example, for ointments and products in tubes, only a narrow and consistent range of viscosities is acceptable for comfortable use. Natural polysaccharides are additives to tune the viscosity, however, variations in temperatures and/or ingredients can affect the end result. We will show how we obtain rheological properties using accurate and fast coarse-grained simulations. The obtained rheological data is useful for ingredient optimization and can also serve as input for Computational Fluid Dynamics models for simulation of larger length and time scales.