Special Chemical Engineering Seminar

Advances in our synthetic capabilities have enabled the usage of a diverse range of nanoscale building blocks as handles for materials fabrication. However, despite a large repository of simulations and experiments, no governing theory exists that enables an a priori prediction of self-assembly as a function of relevant design parameters such as core shape, ligand type, and/or solvent conditions. Here, we present one such framework. We first showcase design principles aimed at synthesizing as well as programming complex interactions into individual building blocks. We then show such modifications can drastically alter both entropically and enthalpically driven assembly behaviors. Lastly, we leverage our developed framework to perform inverse design targeting the co-assembly of phase separating building blocks. Our combined set of theory is shown to predict the experimentally observed morphologies for both hard particle crystallization as well as dendrimer, polymer, patchy, and DNA-mediated assemblies, providing a robust tool for use in the inverse design of novel materials.