(359d) Accelerating Materials Discovery Using Atomically Detailed Modeling

Atomically-detailed modeling can provide information about inorganic materials that is in many cases impossible to determine from experiment alone. An important general challenge for proponents of this kind of modeling is to develop strategies that accelerate experimentally-based approaches to materials selection problems involving large numbers of possible materials. I will discuss examples where this is being done in two application areas: the selection of materials for nanoporous inorganic membranes and the search for materials suitable for storing hydrogen in transportation fuel applications. These examples will illustrate the potential and limitations of using atomically-detailed approaches to these issues.