软三嵌段两面神胶体粒子自组装行为的模拟研究

Simulation Study on the Self-assembly of Softtriblock Janus Particles

采用软补丁粒子模型及相应的介观动力学模拟方法,研究了软三嵌段两面神胶体粒子在稀溶液条件下的自组装行为.通过合理调节补丁大小和补丁之间的吸引强度,软三嵌段两面神胶体粒子能够自组装形成非常丰富的聚集结构,包括线状结构、六方柱状结构、体心四方束状结构以及三维网络状结构.此外,分析了与纤维结构类似的体心四方束状结构形成的动力学机理.模拟结果为实验上设计并制备新颖的超胶体纳米结构提供一定的理论支持.

The self-assembly of soft triblock Janus particles in dilute solutions were simulated by the soft patchy particle model and coarse-grained molecular dynamics. By properly tuning the patch size and the attraction strength between the patches,we obtained various ordered self-assembly structures,including string-like structures,hexagonal columnar structures,fibre-like body-centered tetragonal structures,and threedimensional networks. Furthermore,the formation process of the fibre-like body-centered tetragonal structures was analyzed in detail. These soft triblock Janus particles in our model are well within the reach of today’s experimental capabilities. Therefore, our results provide conceptual and practical guidance towards the experimental realization of novel nanostructures.