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A U.S. Department of Energy, Office of Science funded Energy Frontier Research Center


Our mission is to develop a new paradigm for synthesis that accelerates the discovery of functional materials by integrating advanced in situ diagnostics and data science tools to interrogate, predict, and control the pathways that govern synthesis and lead to new materials.

The “cook-and-look” technique remains the mainstay of materials research and development. Researchers seal chemical reactants in a vessel, “cook” to initiate a reaction and after some time “look” at the recovered products to determine if they are in a form required to be useful.

The formidable task of repeated synthesis-recovery-characterization can be accelerated using modern in situ techniques that allow us to “look inside” the reaction vessel. The paths taken by a reaction from starting materials to final functional product are opaque to researchers without the use of in situ techniques. However, the data, such as those collected using beams capable of penetrating reaction vessels at DOE X-ray and neutron User Facilities, are mostly analyzed off-line. During reactions transient species form, grow and transform to other species. These processes are critical to the final product and all are invisible without the ability to follow them in situ and in real time. Observation of the reaction pathway and real time analysis of data reveals the fundamental mechanisms that result in the final product, at the molecular level and step by step. The science of synthesis lies in not only mapping the reaction pathway but also in understanding at the atomic level the underlying operational mechanisms that occur all the way along the pathway; determining, at the speed of the reaction, which atoms are doing what. That requires the development of computational approaches that identify what phases are forming when. In order to speed the development of transformational materials the challenge of tracking the evolution of phases along the reaction pathways must be met. Importantly, knowing the details of the reaction pathway allows us to steer the reaction in new directions, towards novel functional materials not yet realized.