Simulation and Design of Structurally Complex Crystals for Self-Assembly

近年来，纳米颗粒和胶体的合成技术发展迅速。今天，可以制造出具有各种相互作用类型和几乎任意形状的粒子。这开启了将它们用作“自下而上”组装材料的积木的可能性。对于应用程序，有序结构是特别需要的，因为它们是定义良好的，并显示出独特的物理性质。以前的工作集中在小周期性晶体的生长上。在这个项目中，我想研究纳米粒子在形成几何形状尽可能复杂的材料方面的潜力，但同时又能在任意距离上有序。这些结构复杂的晶体包括大周期晶体和非周期晶体。它们是很常见的原子结构，但迄今为止很少在纳米尺度上被观察到。提出了设计新的相互作用和粒子形状来自组装复杂晶体，可用于模拟和未来的实验。这些结果直接应用于新材料，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.