(162f) Toward Engineering the Self-Assembly of Rigid-Soft Multiblock Oligomers
AIChE Annual Meeting
2019
2019 AIChE Annual Meeting
Engineering Sciences and Fundamentals
Spotlights in Thermodynamics and Computational Molecular Science (Invited Talks)
Monday, November 11, 2019 - 2:20pm to 2:40pm
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.