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Computational Design and Morphology Engineering of Multiblock Polymer Films


In recent years, block copolymers have grown in popularity as a platform for building functional, nanostructured materials. The innate ability of inhomogeneous block copolymers to self assemble into a broad array of highly ordered mesostructures has generated interest for applications in advanced membranes, electronic materials, and nanostructured resist masks for lithography, among others. As the design requirements of these applications mature and more ambitious projects are imagined, the ability to intuitively design complex formulations of multiblock polymers will quickly saturate. Here, we study multiblock polymer self assembly to better understand, and therefore enhance our ability to engineer, the process to producing nanostructured polymer materials.

The primary drive of our investigation is to understand pattern selection during solvent evaporation, a method for producing block copolymer materials that is gaining popularity due to the control it offers over the self assembly process. To this end, we describe a field-based dynamics method for simulating the microphase separation process during solvent evaporation and offer insights into the physical parameters that appear to govern the process.

In the final chapter, we zoom out and approach the general problem of multiblock polymer design as a global optimization problem. The combinatoric explosion of choices for multiblock polymer architectures (arrangement, chemistry, connectivity) and blends threatens to curtail future development if robust automation procedures are not identified to aid in the molecular discovery process. We describe a swarm intelligence platform here that offers an efficient and highly flexible interface to screening on any computable equilibrium property of interest, using morphology as a motivating example.

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