(713d) Coarse-Grained Simulation of Star-Polymer Gels

Star-polymers (SPs) present a complex architecture and are capable of various solution behavior when combined with the proper chemistry. Recently, diblock-arm SPs have been investigated as an alternative to micelles when designing polymeric nanocarriers. Benefits mainly focus around the covalent nature of SPs which bypasses the complex assembly step of micelles and imparts increased stability. These nanocarriers themselves can be assembled into larger, more complex macromolecular structures (such as hydrogels) with novel material properties that can often be tuned by external stimuli. Simulation studies of nanoparticles are often limited to the characterization of single particle behavior while the assembly of such large structures requires the examination of larger systems and the associated aggregation behavior. We leverage coarse-grained simulations to bridge the gap and study how architecture, chemistry, and concentration effect aggregation numbers and gel formation via physical cross-linking. We also demonstrate the small-molecule loading characteristics of the SP aggregates/ gels. Ultimately this work will help improve the design of such complex assembled materials for biological applications.