(700g) Modeling Diblock-Arm Star Polymers for Drug Delivery Applications

As the science of polymer engineering advances, many novel materials are developed that enable new applications. Star polymers present highly tunable and this flexibility has made them useful in fields such as materials science, nanoelectronics, and drug delivery. Much of their potential as nanocarriers arise from the possibility of using them as a biodegradable drug delivery system. However, in order to optimize the design of these macromolecular nanoparticles, their complex structure-property relationships and behavior in crowded environments must be well understood. To this end, molecular dynamics simulations were used to verify that diblock-arm star polymers (SPs) can be accurately described using coarse-grained models. Each arm of the star polymers examined consist of an inner hydrophobic block and an outer hydrophilic block. We observe effects of various polymer chemistries and architectures (upwards of 50 distinct SP configurations) on structure-property relationships such SP size and shape in solution, interfacial effects, relaxation times, and aggregation numbers. Results show good agreement with atomistic simulations where available and demonstrate that general trends and behaviors can be recovered. Comparisons are also made with existing theory for a subset of SP architectures and reveal the limitations of the current theoretical understanding of these materials. The ability to model these chemical species at this level will allow for simulations of polymeric nanocarriers in more complex environments including at increased concentrations and near surfaces. This work demonstrates an important first step in work that will enable improved design of polymeric nanoparticles for drug delivery applications.