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

该项目将涉及在静态和剪切条件下，在体液相和液固界面中的表面活性剂样分子的原子分子动力学模拟。特别关注的是油基润滑剂中表面活性剂类添加剂的自组装、吸附、流变和摩擦学特性。这些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，并用于开发新分子。该项目将在一个涉及另外两所英国大学的Infineum网络内进行，并将参与中央设施的实验。

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.