共聚物定向自组装三维有序结构的研究

共聚物定向自组装提供了一种构筑三维有序微纳结构的新方法。由于实验上缺乏有效的观测和表征手段，共聚物三维有序结构的形成规律和调控机理尚不清楚。本项目将分别建立共聚物定向自组装的热力学和动力学模型，发展适用于超大格子模拟的并行算法；开展纳米柱引导共聚物定向自组装行为的模拟，掌握模板设计参数对三维结构的形貌、取向和有序程度的影响规律，揭示溶剂蒸气退火过程对三维有序结构的调控机理；在此基础上，通过合理的模板设计和溶剂蒸气退火过程，构筑形貌可控的三维非周期性结构。通过上述研究，为共聚物定向自组装三维结构的构筑提供新的设计思路和理论支持。

Directed self-assembly of block copolymers offers a novel paradigm for building up three-dimensional (3D) ordered nanostructures towards deep sub-100-nm resolution. Since it is currently difficult to directly visualize the interior of 3D structures in experiments, design rules and ordered mechanisms of 3D ordered nanostructures in templates are still elusive. In this proposal, firstly the thermodynamic and kinetic models for the directed self-assembly of block copolymers in the templates are established, and the General-Purpose Graphics Processing Units are utilized to numerically solve the model equations of polymeric systems in large cell simulations. Secondly, we intend to investigate the directed self-assembly behaviors of block copolymer films in the topographical templates, to capture the effects of design parameters of templates on the 3D ordered structures (morphology, orientation and order degree), and to unveil the ordered mechanisms of 3D structures in the solvent vapor annealing. Then, we present design strategies for creating the 3D non-periodic structures with specific defects at desired locations and layers. The effects of solvent vapor annealing are also examined to guarantee the stability of 3D non-periodic structures in the designed templates. These studies will provide insights into the nature of 3D assembled structures of block copolymers, and furthermore offer promising strategies for constructing the 3D device-oriented elements.