Computer simulations of surfactant self-assembly, adsorption, and friction in oil- based lubricants

The project will involve atomistic molecular-dynamics simulations of surfactant-like molecules in the bulk-liquid phase and at liquid-solid interfaces under quiescent and shear conditions. The particular focus is the self-assembly, adsorption, rheology, and tribological properties of surfactant-like additives in oil-based lubricants. The simulations will be used to calculate structural and dynamical properties to complement tribological and neutron/X-ray scattering/reflectivity experiments coordinated by Infineum, and to feed in to the development of new molecules. The project will take place within an Infineum network involving two other UK universities, and will involve participation in experiments at central facilities.