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Computational Modeling: A Framework for Predictive Science


PUBLISHED: May 20, 2014

C-SWARMNotre Dame’s Center for Shock Wave-processing of Advanced Reactive Materials (C-SWARM) is a multidisciplinary research center with a primary focus on developing a computational framework for predictive science. Cutting-edge problems that can exploit computational modeling provide the research focus for the center.

The center’s goals include predicting the behavior of materials under shock wave conditions and using Exascale simulations to predict conditions under which novel materials can be synthesized. The tools to accomplish these goals involve state-of-the-art adaptive multiscale algorithms and innovative computational methods. Discovery of materials with unique and made-to-order characteristics is a further goal.

The uniquely qualified team at C-SWARM sets it apart from other research centers. C-SWARM’s researchers include the top experts in the field--individuals who wrote the book on Exascale computing and the authors of the novel algorithms used in producing the simulation model. The team includes Notre Dame faculty members from multiple disciplines, researchers, graduate students, and undergraduate students. Collaborators from Indiana University will lead the computer science team of the project and research team members from Purdue University will collaborate on the experimental physics team to validate and calibrate computational models.

Exothermic wave in Ni-Al layers
Photo of the exothermic wave in Ni-Al layers; TEM pictures of the reaction zone.

Initially C-SWARM will study the simulation of shock-induced synthesis of a nickel-aluminum composite.  The mathematical model created using computational science will be verified and validated and its predictive ability will be experimentally tested by Notre Dame and Purdue engineers. From this, the goal is to predict conditions for synthesis of novel materials-by-design and predict structures that will form under shock wave processing. In particular, the aim is to identify conditions under which cubic boron nitride can be produced.

C-SWARM’s work to apply predictive science in the synthesis of materials under shock-wave conditions is a scientific achievement because these materials would otherwise be difficult to produce by conventional methods and it exemplifies what Exascale computing can accomplish. Other complex and pressing problems, such as understanding climate change or developing life-saving drugs, depend upon predictive science for their solution. C-SWARM’s advancements in the use of predictive science drives forward its use in solving other problems of interest to humankind.