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化工学报  2014 

各向异性粒子的计算机设计及其组装结构的模拟

DOI: 10.3969/j.issn.0438-1157.2014.07.013, PP. 2513-2519

Keywords: 计算机模拟,纳米粒子,胶体,补丁粒子,自组装

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Abstract:

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。

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