Molecular transport and flow of polymers on polymer brushes and deformable surfaces: Computer simulation of model systems

将通过粗粒聚合物模型的计算机模拟来研究聚合物液体的流动、液滴的扩散及其在外力对单组分和双组分聚合物刷的影响下的运动。将采用不同的模拟技术来获得液体的粘度、聚合物基底附近的流场、平衡和前进接触角以及接触角滞后。三相接触线的运动、其附近软基底（聚合物刷）的变形以及能量耗散机制应作为聚合物刷接枝密度的函数进行研究。模拟结果将定量地与现象学和连续介质/流体力学理论进行比较，并将采用这些方法从模拟中的纳米级液滴外推到实验相关尺寸。在第二步中，我们将考虑横向结构化的基板（化学条纹或二元聚合物刷，表现出微相分离）和调查的横向结构的接触线的运动和钉扎。应建立与软基底上液滴运动实验和流动的中尺度连续描述的密切联系。

The flow of a polymer liquid, spreading of droplets and their motion under the influence of an external force on one- and two-component polymer brushes will be studied by computer simulations of a coarse-grained polymer model. Different simulation techniques will be employed to obtain the viscosity of the liquid, the flow field in the vicinity of the polymer substrate, the equilibrium and advancing contact angles, and the contact angle hysteresis. The motion of the three-phase contact line, the deformation of the soft substrate (polymer brush) in its vicinity, and mechanisms of energy dissipation shall be investigated as a function of the grafting density of the polymer brush. The simulation results will be compared quantitatively to phenomenological and continuum/hydrodynamical theories and those approaches shall be employed to extrapolate from nanoscopic-sized droplet in the simulations to experimentally relevant sizes. In a second step we will consider laterally structured substrates (chemical stripes or binary polymer brushes, which exhibit microphase separation) and investigate the motion and pinning of the contact line by the lateral structure. A close connection to experiments of droplet motion on soft substrates and meso-scale, continuum description of flow shall be established.