(162f) Toward Engineering the Self-Assembly of Rigid-Soft Multiblock Oligomers

Oligomers and polymers can be tailored to create multi-block oligomers that vary not only in size and chemical composition but also in shape, rigidity, and branching topology. A key challenge that such boundless possibilities present to modelers is the ability to predict the assembling patterns of novel building blocks, and thus potentially identify phases with desirable structures and physical, optical, electronic, catalytic or mechanical properties for emerging applications.

I will describe our work on the phase behavior of multiblock oligomers, i.e., molecules consisting of several chemical block types, focusing on cases where a rigid core is one of the constituent blocks. Our interest centers on architectures that can create complex ordered mesophases that combine solid-like domains interspersed or percolated with liquid-like domains, which can be used, e.g., as dual electron/ionic conducting materials. Our results are filling some of the gaps in the rich phase behavior and the ionic conductivity properties that have been mapped experimentally; indeed, some of our predictions have already been confirmed.

I will also describe some of the newer methodological variants developed in our group to identify suitable order parameters (based on pattern-recognition), to simulate free energies, and to optimize the kinetic behavior for the systems of interest.