Navigating Industrial Soft Matter Challenges: Gaining Insights on Surfactant Formulations Using Molecular Dynamic Techniques

Abstract: In this talk, I will discuss the application of molecular simulation techniques (atomistic to mesoscale) to the study of formulated products. We find formulated products being used in many different applications, for example, in pharmaceuticals, in domestic products such as shampoos and detergents, industrial and marine paints, as part of fuels and lubricants, to name but a few. During product development, formulators may want to understand how to improve performance, what the effect of replacing one component with another might have, or to prevent undesirable stability and compatibility problems. Increasingly there is interest in being able to gain insight into the above before experimenting in the lab, taking a ‘digital first’ approach of using models as a screening and/or prediction tool. As part of the talk, we will cover some grounding knowledge of surfactant chemistry and phase behaviour, applying molecular simulation approaches to formulation challenges. I will present a selection of ‘virtual’ experiments and measurements relating to real use cases and ending on future uses as part of the ‘digital first’ approach. Suggested Reading: Tseden Taddese, Richard L. Anderson, David J. Bray, Patrick B. Warren, Recent advances in particle-based simulation of surfactants, Current Opinion in Colloid & Interface Science, Vol. 48 (2020), pp. 137-148, https://doi.org/10.1016/j.cocis.2020.04.001. B. Creton, C. Nieto-Draghi and N. Pannacci, Prediction of Surfactants’ Properties using Multiscale Molecular Modeling Tools: A Review, Oil & Gas Science and Technology – Rev. IFP Energies nouvelles, Vol. 67 (2012), No. 6, pp. 969-982 https://doi.org/10.2516/ogst/2012040 Grady BP. Surfactant mixtures: A short review. J Surfact Deterg. Vol. 26(3) (2023), pp. 237–250. https://doi.org/10.1002/jsde.12642