Intrinsic analysis of dynamic wetting on soft surfaces

表面现象是显著的，因为它们由位于界面处的极端力主导，在通常涉及很少（1-3）分子层的空间域中。然而，在流体或软材料的情况下，热激活的表面毛细波在较大尺度上覆盖界面，挫败了通过原子模拟轨迹的常规分析在分子分辨率下研究其结构和动力学的尝试。通过消除毛细波的拖尾效应，近年来已经成功地用于分析液体/蒸气和液体/液体界面的结构。在这个项目中，我们建议将这些方法推广到三元体系，并将其应用于软衬底上的液滴，以获得更清晰的分子结构和动力学的图片接近热力学平衡时的接触线，并在脱钉过程中。在我们提出的方法中，我们将研究液滴/软基板的简化模型，和，一个现实的模型在原子分辨率的水滴表面上的多层膜。该模型系统将使我们能够跨越广泛的参数，包括不同类型的溶质，因此，调查趋势，并与现有的理论模型进行比较和扩展。另一方面，水/水系统将使我们有机会以定量的方式研究接触线处的微观变化与宏观效应之间的联系，并将它们直接与实验测量进行比较。通过这种方法，我们将把目前的图片的性质的移动接触线到一个前所未有的决议。

Surface phenomena are remarkable because they are dominated by extreme forces localised right at the interfaces, in a spatial domain that usually involves few (1-3) molecular layers. In case of fluids or soft materials, however, thermally activated surface capillary waves corrugate the interface on larger scales, frustrating the attempt to investigate its structure and dynamics at molecular resolution through conventional analyses of atomistic simulation trajectories.Intrinsic analysis approaches, instead, by undoing the smearing effect of capillary waves have been used with success in recent years to analyse the structure of liquid/vapour and liquid/liquid interfaces. In this project, we propose to generalise these approaches to ternary systems and apply them to liquid droplets on soft substrates, to obtain a clearer picture of the molecular structure and dynamics close to the contact line at thermodynamic equilibrium, and, during the process of depinning. In our proposed approach, we will study both a simplified model of droplet/soft substrate, and, a realistic model at atomistic resolution of a water droplet on the surface of a polyelectrolyte multilayer. The model system will enable us to span a wide range of parameters, including different type of solutes, and, therefore, to investigate trends and to compare with, and extend, available theoretical models. The water/polyelectrolyte system, on the other hand, will give us the opportunity to investigate the link between the microscopic changes at the contact line and the macroscopic effects in a quantitative way, and to compare them directly with experimental measurements. With this approach, we will bring the current picture of the properties of the moving contact line to an unprecedented resolution.