Intrinsic analysis of dynamic wetting on soft surfaces

软表面动态润湿的本质分析

• 批准号: 422794127
• 负责人: Dr. Marcello Sega
• 金额: --
• 依托单位: Department of Chemical Engineering
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2019
• 资助国家: 德国
• 起止时间: 2018-12-31 至 2021-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/422794127?language=en
• 关键词: Intrinsic; analysis; dynamic; wetting; soft

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.

表面现象是显著的，因为它们是由极力控制的，极力定位在界面上，在一个通常只涉及几个（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更大的尺度上使界面起皱，使通过传统的原子模拟轨迹分析在分子分辨率上研究其结构和动力学的尝试受挫。近年来，通过消除毛细波的涂抹效应，固有分析方法已被成功地用于分析液/汽和液/液界面的结构。在这个项目中，我们建议将这些方法推广到三元体系，并将它们应用于软基质上的液滴，以获得热力学平衡时接触线附近的分子结构和动力学更清晰的图像，以及在脱漆过程中。在我们提出的方法中，我们将研究液滴/软衬底的简化模型，以及聚电解质多层表面上水滴的原子分辨率的现实模型。模型系统将使我们能够跨越广泛的参数范围，包括不同类型的溶质，因此，研究趋势，与现有的理论模型进行比较，并扩展。另一方面，水/聚电解质体系将使我们有机会以定量的方式研究接触线上的微观变化与宏观效应之间的联系，并将其与实验测量结果直接进行比较。通过这种方法，我们将使移动接触线的属性的当前图像达到前所未有的分辨率。