(543b) Computational Exploration of High-Chi Block Oligomers

Using molecular dynamics simulations and transferable force fields, we explore linear di- and triblock and miktoarm amphiphiles (or high-chi block oligomers) comprising incompatible sugar-based (A) and hydrocarbon (B) blocks that can self-assemble into ordered nanostructures with sub-2 nm domains. The ordered morphologies include lamellae, (hexagonally) perforated lamellae, hexagonally packed cylinders, hexagonal close-packed spheres, and also various three-dimensional network phase. The self-assembly of these amphiphiles with strong directional interactions and high stiffness bears some similarities, but also some differences, to those formed by block polymers.