Simulation and Design of Structurally Complex Crystals for Self-Assembly

在过去的几年里，纳米粒子和胶体的合成技术发展迅速。今天，可以制造具有各种类型相互作用和几乎任意形状的粒子。这为将它们用作“自下而上”组装材料的构建块提供了可能性。对于应用，有序结构是特别理想的，因为它们是明确定义的，并显示出独特的物理性质。以前的工作集中在小周期晶体的生长。在这个项目中，我想研究纳米粒子形成具有尽可能复杂的几何形状的材料的潜力，但同时在任意距离上有序。这些结构复杂的晶体包括具有大周期性的晶体和非周期性晶体。它们作为原子结构非常常见，但迄今为止在纳米尺度上很少被观察到。有人建议设计新的相互作用和粒子形状，以自组装复杂的晶体，可用于模拟和未来的实验。这些结果在新材料中找到了直接的应用，并有助于更好地理解原子尺度上的复杂秩序。

During the last years, the technology to synthesize nanoparticles and colloids has advanced rapidly. Today, particles with various types of interactions and almost arbitrary shape can be fabricated. This opens up the possibility to use them as building blocks for assembling materials ‘from bottom up’. For applications, ordered structures are especially desirable, because they are well-defined and show unique physical properties. Previous works concentrated on the growth of crystals with small periodicities. In this project, I want to investigate the potential of nanoparticles for forming materials with geometries as complicated as possible, but at the same time ordered over arbitrary distances. These structurally complex crystals include crystals with large periodicities and aperiodic crystals. They are quite common as atomistic structures, but have so far only rarely been observed on the nanoscale. It is proposed to design new interactions and particle shapes to self-assemble complex crystals that can be used in simulations and future experiments. The results find direct applications in novel materials and help to better understand complex order on the atomic scale.