The Role of Topology in Formulation Modelling and Simulation

Dr Breanndán Ó Conchúir
IBM Research

In this emerging era of data-driven material discovery, the application of mathematical methods is playing an increasingly important role in chemical formulation modelling and simulation. In particular, algorithms from the field of topology can be used to complement the scientific insights gained from molecular and mesoscopic simulations. In this talk, we will investigate this theme by examining two distinct problems in chemical formulation. In the first project1,2, we develop a topological algorithm to characterise ion-induced structural and kinetic transitions in micellar assemblies. This is important because small fluctuations in the complex morphology of micelles, produce drastic variations in the viscosity of liquid-based surfactant formulations. Meanwhile, in the second study3, we explore the role of dual-component chemical patterning on surfactant adsorption at the solid-liquid interface. We show how calibrating the topology of the hydrophobic-hydrophilic surface allows one to tune the spatial distribution of adsorbed molecules.

This work was supported by the STFC Hartree Centre’s Innovation Return on Research programme, funded by the Department for Business, Energy & Industrial Strategy

1) Garnder et al. SIAM News, (2020)

2) Conchuir et al. J. Chem. Theory Comput. 16, 7, 4588 (2020)

3) Klebes et al. J. Chem. Theory Comput. (2020) - Accepted