Abstract: Using computer simulations, the controlled self-assembly of a series of patchy particles through rational design of various parameters of the surface patches was investigated, such as number of patches, position of patches and patch-patch interactions. The simulation of the self-assembly of spheres and rods with different surface properties indicated that the obtained morphologies depend on the anisotropy of particle and the arrangements and types of patches. By harnessing dynamic covalent bonds between particles and patches, a novel class of structures with ordered self-assembly and responsive properties was obtained. In addition, inspired by the sophisticated biological helices, large helices with tunable structural metrics and optical response were also obtained. These results showed that the targeted, precise and ordered self-assembled structure and corresponding performance could be achieved through the rational design of patchy particles. In this context, these patchy particles might provide new generations of materials with the potential for a variety of applications.

Key words: computer simulation, nanoparticles, colloid, patchy particles, self-assembly

摘要： 通过对各向异性粒子表面“补丁”的类型、数量、位置等因素进行设计和调控，研究了各向异性粒子的定向可控自组装。对表面修饰的球、棒等粒子的自组装行为模拟表明，其组装结构取决于粒子本身的各向异性及表面“补丁”的性质，并且可以通过合理设计得到目标微结构。如果使用动态共价键将分子链接枝到粒子表面，可以得到具有动态响应性质及有序组装结构的“智能”材料。另外，基于生物分子螺旋结构的仿生设计，在粒子表面设计修饰上特定的互补的“补丁”对，得到了可调整螺距和半径的螺旋组装结构，可用于制备具有不同催化或光学活性的手性材料。这些研究表明，通过合理设计粒子表面性质，可以制备出具有特定目标结构和性质的粒子组装结构，极大地拓宽了纳米粒子、胶体粒子在生物、医药和光电器件材料等方面的应用范围。

关键词: 计算机模拟, 纳米粒子, 胶体, 补丁粒子, 自组装