Efficient simulation of processing pathways for functional polymeric materials

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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.