Molecular dynamics simulations with transferable united-atom force fields are used to design a series of high-chi block oligomers (HCBOs) that can self-assemble into a variety of mesophases with domain sizes as small as 1 nm. The exploration of these oligomers with various chain lengths, volume fractions, and chain architectures at multiple temperatures reveals the presence of ordered lamellae, perforated lamellae, and hexagonally-packed cylinders. The phase behavior of these oligomers resulting from the interplay between both “surfactant factors” (head group interactions, chain flexibility, and interfacial curvature) and “block polymer factors” (chi, chain length, and volume fraction) is distinct from that of either solvent-free surfactants or block polymers. This insight facilitates the design of HCBOs tailored towards particular desired morphologies.

Computational design of high-chi block oligomers capable of forming lamellar and micellar mesophases with 1-nanometer domains

2019 Spring National Meeting

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