Efficient simulation of processing pathways for functional polymeric materials

聚合物是具有在纳米级上自组装成特定图案的能力的大分子。聚合物的共混物或将几种不同类型的聚合物连接在一起的共聚物被用于在太阳能电池中创建电荷分离膜，为电池中的离子传输提供路径，或为半导体工业创建光刻模板。能够控制这些图案的形成对于优化这些器件的性能至关重要。在这里，我们建议开发新的计算工具来模拟材料加工过程中聚合物系统所进行的动力学途径。一个关键的组成部分将是不同细节层次的模型之间的系统连接，从而达到计算效率的处理，仍然严格连接到基础物理和化学。有了这样的模型，加工控制参数可以系统地优化。

Polymers are macromolecules that have the ability to self-assemble into specific patterns on the nanoscale. Blends of polymers or copolymers linking several different types of polymers together are used to create charge separating membranes in solar cells, provide pathways for ion transport in batteries, or create lithographical templates for the semiconductor industry. Being able to control the formation of these patterns is crucial for optimizing the performance of these devices. Here we propose to develop new computational tools to simulate the kinetic pathways undertaken by the polymer systems during materials processing. A key component will be a systematic linking between models at different levels of detail, thus arriving at computationally efficient treatments that are still rigorously connected to fundamental physics and chemistry. With such models at hand, processing control parameters can be systematically optimized.