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Center for Nonlinear Studies |
Block copolymers are used across a wide array of industries due to their ability to self-assemble into materials with unique properties. In this talk I will discuss how I have used simulations to elucidate how macroscopic properties emerge from the molecular level properties of block-copolymers. I highlight three separate projects that use different simulation techniques to evaluate phenomena at the atomistic, macromolecular, and mesoscopic length scales. With atomistic classical molecular dynamics I show how self-assembled polymer electrolytes can be selectively swollen with commercial solvents to increase lithium-ion conductivity by four orders of magnitude. Secondly, I demonstrate with coarse-grained classical molecular dynamics that changing the architecture of diblock copolymers from linear to ring significantly increases the ability of the copolymers to reinforce immiscible polymer interfaces. Finally, I use self-consistent field theory to predict the equilibrium phase behavior of reactive polymer blends which can form block copolymers and self-assemble or can macroscopically phase separate depending on thermodynamic conditions.
Host: Joshua Finkelstein (T-1)