两亲性体系自组装机制的多尺度模拟及动力学网络模型分析

两亲性构筑基元自组装在制备纳米功能材料中有着不可替代的重要性。在微观和介观尺度上对自组装过程内在机制的认识对实现纳米自组装结构的精准调控起着关键作用。多尺度模拟可实现在微观和介观尺度上对构筑基元自组装过程的动力学模拟，获取亚稳态、稳态的组装构型及动力学轨迹．基于所得动力学轨迹，可进一步构建动力学网络模型，获得自组装过程的动力学转移路径，为设计新的自组装构筑基元和调控自组装结构提供理论依据。本文主要综述了我们近期通过多尺度模拟结合动力学网络模型分析来研究两亲性构筑基元（如有机小分子、嵌段共聚物和补丁粒子）自组装内在机理方面的研究进展。

Amphiphilic building blocks play an important role in fabricating nanomaterials. To achieve the precise control of self-assembled nanostructures, it is important to understand the self-assembly process at both microscopic and mesoscopic scale. Multiscale simulations could simulate the self-assembly process in both microscopic and mesoscopic scale, and get the metastable and equilibrium assembled structures and the corresponding trajectories. Based on these trajectories, we can further build the kinetic network model and obtain the kinetic transition pathway of the self-assembly process. This approach provides the theoretical principles for designing novel self-assembly building blocks and achieving novel self-assembled structures. In this article, we review our recent progress on the study of mechanisms of self-assembly of amphiphilic building blocks, such as small organic molecules, block copolymers and patchy particles by combining multiscale simulation and kinetic network model analysis.