Droplets under gradients of temperature and velocity by atomistic simulation (B06*)

在原子相互作用力场模型的基础上，采用分子动力学模拟方法对蒸发过程进行了研究。因此，还考虑了热力学性质，如互扩散系数。通过进行系统的模拟研究，采样了所有相关的物理性质，并考虑了扩展临界区的状态、暂态过程以及界面拓扑的影响。其中一个目标是开发蒸发的现象学模型。目前的结果将与在其他尺度(DFT、CFD和实验)上运行的工作进行比较。

Evaporation processes are studied with molecular dynamics simulation methods on the basis of atomistic interaction force field models. Thereby, also thermodynamic properties, such as mutual diffusion coefficients, are considered. By carrying out systematic simulation studies, all relevant physical properties are sampled, also considering states in the extended critical region, transient processes as well as the influence of the interface topology. One goal is the development of a phenomenological model for evaporation. The present results will be compared to work that is operating on other scales (DFT, CFD and experiment).