Simple model systems: Static and dynamic aspects of heterogeneous nucleation within simulation, phase field crystal and dynamic density functional theory

我们的目标是在结晶过程中的流体-固体界面的动力学在简单的模型系统（硬球和Lennard-Jones作为一个胶体流体和金属，分别通用的例子）的透彻理解。为此，我们采用分子动力学模拟和动态密度泛函理论，并比较有效的相场晶体方法。应特别强调调查的问题是否少数领先的密度模式的图片（隐含在有效的方法）是有效的。界面动力学的情况下，一个平面前的增长，以及周围的生长fixed种子或墙壁（异质成核）进行了研究。

We aim at a thorough understanding of the dynamics of fluid - solid interfaces during crystallization in simple model systems (hard spheres and Lennard-Jones as generic examples of a colloidal uid and a metal, respectively). To this end, we employ Molecular Dynamics Simulation and Dynamic Density Functional Theory and compare to the effective Phase Field Crystal approach. Particular emphasis shall be on investigating the question whether the picture of few leading density modes (as implicit in the effective approach) is valid. The interface dynamics will be investigated in the case of the growth of a planar front as well as the growth around fixxed seeds or walls (heterogeneous nucleation).