Glenn H Fredrickson University of CaliforniaSanta Barbara DMR 1725414 We have developed a workflow that allows for theoretical prediction of photonic crystals formed from bottomup self assembly of block polymers Using established selfconsistent field theory SCFT methods we predicted the s ID: 1048616
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1. Computationally-driven Design of Advanced Block Polymer NanomaterialsGlenn H. Fredrickson, University of California-Santa BarbaraDMR 1725414We have developed a workflow that allows for theoretical prediction of photonic crystals formed from bottom-up self assembly of block polymers. Using established self-consistent field theory (SCFT) methods, we predicted the symmetries of stable periodic structures formed at lengths scales of 10s-100s nm by such materials. Following structure prediction, photonic band structures are predicted by solving Maxwell’s equations on the resulting periodic dielectric profile.Using this approach, we anticipate the spontaneous formation of optical single-network structures from the self-assembly of bottlebrush block polymers, which we predict will exhibit complete photonic band gaps in 3D. The use of the bottlebrush architecture is crucial for achieving large domain spacings required for band gaps in the near IR and visible region. Such materials are very challenging to fabricate at the appropriate length-scales from top-down approaches. Our predictions will be tested in real bottlebrush materials by our synthesis and characterization teams.2020 Intellectual MeritJ. Lequieu, T. Quah, K.T. Delaney and G.H. Fredrickson. Complete Photonic Band Gaps with Nonfrustrated ABC Bottlebrush Block Polymers. ACS Macro. Lett. 9, 1074 (2020).Self-consistent field theory (SCFT) simulations predict self-assembly of bottlebrush block polymers into periodic microphases with symmetries that depend on architecture and composition parameters. The resulting periodic dielectric profile leads to predicted photonic band structures.