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

该项目将涉及在静息和剪切条件下的体积-液相和液-固界面中表面活性剂类分子的原子分子动力学模拟。特别关注的是油基润滑油中表面活性剂类添加剂的自组装、吸附、流变学和摩擦学性能。模拟将用于计算结构和动力学特性，以补充Infineum协调的摩擦学和中子/ x射线散射/反射率实验，并为新分子的开发提供信息。该项目将在Infineum网络内进行，包括另外两所英国大学，并将参与中心设施的实验。

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.