The integration of the dynamic self-consistent field theory for polymer molecules and molecular dynamics for nanoparticles is proposed to model the structural evolution of nanocomposites in the course of zone annealing. Using computational modeling, we establish an effective approach to simultaneously tailor the spatial regularity of self-assembled nanostructures of diblock copolymers and the arrangement of nanoparticles within the matrix. As the spatially localized, mobile field of zone annealing is introduced into the hybrid organic/inorganic system, the nanocomposites re-assemble from the defective nanopatterns to the periodically well-ordered nanostructures, with the nanoparticles dispersed in the energetically favorable domains. In particular, because of the presence of response layers of diblock copolymers at the annealing front, the directional motion of nanoparticles within the matrix can be achieved by finely tuning the moving velocity and minimum Flory–Huggins interaction parameter of zone annealing. Furthermore, the regularity of self-assembled nanostructures and the spatial arrangement of nanoparticles are affected by the physiochemical properties of nanoparticles. Our theoretical findings present new opportunities to kinetically manipulate the self-assembled nanostructures of both the organic and inorganic components, which will impart their collective properties and the ultimate performances of nanocomposites.

中文翻译：

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利用区域退火对Diblock共聚物中纳米颗粒的定向运动进行编程：创建周期性有序的纳米复合材料

提出了将高分子分子的动态自洽场理论与纳米粒子的分子动力学相结合的方法，以模拟区域退火过程中纳米复合材料的结构演化。使用计算模型，我们建立了一种有效的方法，可同时调整二嵌段共聚物自组装纳米结构的空间规律性和基体内纳米颗粒的排列方式。随着区域退火的空间局部移动域被引入到有机/无机杂化体系中，纳米复合材料从有缺陷的纳米图案重新组装成周期性有序的纳米结构，纳米颗粒分散在能量有利的区域中。特别地，由于在退火前沿存在二嵌段共聚物的响应层，可以通过微调区域退火的移动速度和最小Flory-Huggins相互作用参数来实现纳米粒子在基质内的定向运动。此外，自组装纳米结构的规则性和纳米颗粒的空间排列受到纳米颗粒的理化性质的影响。我们的理论发现为动力学控制有机和无机组分的自组装纳米结构提供了新的机会，这将赋予它们集体的性能和纳米复合材料的最终性能。自组装纳米结构的规律性和纳米颗粒的空间排列受到纳米颗粒理化性质的影响。我们的理论发现为动力学控制有机和无机组分的自组装纳米结构提供了新的机会，这将赋予它们集体的性能和纳米复合材料的最终性能。自组装纳米结构的规律性和纳米颗粒的空间排列受到纳米颗粒理化性质的影响。我们的理论发现为动力学控制有机和无机组分的自组装纳米结构提供了新的机会，这将赋予它们集体的性能和纳米复合材料的最终性能。