Mesoscale simulation of wetting dynamics and interface reactivity (M04)

项目M04将通过格子玻尔兹曼模拟处理与所有实验区有关的中尺度现象。由IL膜和金属液滴的基板的润湿和去润湿的动力学将阐明驱动的热形成和质量传递在催化剂操作期间。M04将评估接触角及其变化，这取决于多孔载体的几何形状、离子液体和液体金属在这种载体中的扩散和吸胀动力学、表面位点的可及性、热通量和所得的周转率。了解这些影响的组合，我们将合理化实验结果，并提出改进材料和工艺的策略。

Project M04 will address mesoscale phenomena relevant to all experimental areas by means of lattice-Boltzmann simulations. The dynamics of wetting and dewetting of substrates by IL films and metal droplets will be elucidated driven by heat formation and mass transport during catalyst operation. M04 will assess contact angles and their variation depending on the geometry of porous supports, the dynamics of spreading and imbibition of ILs and liquid metals in such supports, the accessibility of surface sites, the heat flux, and the resulting turnover rates. Understanding the combination of these effects, we will rationalise experimental findings and propose strategies for the improvement of materials and processes.