(4eg) Accelerating Iterative Materials Design With Simulations and Experiments

White, A. D., University of Washington

The Materials Genome Initiative (MGI) is a national concerted effort to accelerate materials design. The MGI aims to accomplish this by leveraging advances made in information technology from genetics and bioinformatics. A key goal of MGI is to enable rapid integration of simulations and experiments for rational design of materials. However, the connection between models of materials and experiments is large and growing as nano-composites, meta-materials, and other exotic new material classes outpace innovation in simulations and modeling. Whereas other research efforts have focused on ab initio models, where material property predictions are made with little to no experimental data, my past and future research is the unification of experimental data and molecular models. It is uncommon to pursue materials design without experiments, and this should be considered when constructing molecular-leve models. My PhD research focused on designing self-assembling biomaterials for use in complex biological environments by iteratively combining bioinformatics, simulation, and QSAR models with high-throughput experiments. In addition to materials design, I combined experiments and simulations to better understand peptide self-assembly, hydration of charged molecules, and protein chaperone models. I plan to continue this new direction of molecular modeling where iterative materials design is accomplished by new methods of combining experiments and models.