Molecular Dynamics of Fluid-Solid Systems

基于分子动力学的数值模拟技术将在很小的尺度分辨率下应用于涉及流固和流液界面的各种现象。调查人员的早期研究将得到扩展和推广。这项研究将把该模型应用于两不相容流体和固体边界之间的动态接触线，包括粗糙度效应和前驱体薄膜。将模拟聚结和飞溅，以及在这些非常小的尺度上的计算匹配以及在更大的整体尺度上的流体剩余部分的匹配。结构分子将被添加到模型中，以考虑复杂的流变效应。这项研究将阐明润湿、膜破裂、相分离和相变现象，所有这些现象在化学和机械工程的各种过程中都是重要的。

A numerical simulation technique based on molecular dynamics is to be applied to a variety of phenomena involving fluid- solid and fluid-fluid interfaces at very small scale resolution. Earlier research by the investigators will be extended and generalized. The study will apply the model to the dynamic contact line between two immiscible fluids and a solid boundary, including roughness effects and precursor films. Coalescence and splashes will be modeled, as will the matching of calculations on these very small scales and the remainder of the fluid on a much larger, bulk scale. Structured molecules will be added to the model to account for complex rheological effects. The study will clarify wetting, film rupture, phase separation and phase change phenomena, all of which are of importance in a variety of processes in Chemical and Mechanical Engineering.