Phase diagrams of complex block copolymers: the DPD approach

In the last decades there has been enormous progress on our ability to predict the phases of matter. One particular area where this has occurred is in block copolymers through the use of coarse grained techniques such as Self-Consistent Mean-Field theory (SCFT) or meso scale techniques such as Dissipative Particle Dynamics (DPD). Here, we show how a new parametrized force field for DPD is able to capture many new and old phases of complex block copolymers such as bottle brush, semi-flexible or multi-arm copolymers with almost quantitative agreement with experiments. The new parametrization is based on the classical coarse-grained representation of intermediate length polymers, which is the important experimental range for polymers. In the case of complex bottle brushes, we find never before - yet experimentally observed – bicontinuous layered network morphologies, Frank-Casper Phases, and other more common phases. Finally, we present inverse-design strategies for synthetizing complex macromolecules targeted to self-assembled into prescribed phases.