Web-Enabled Collaborative Chemical Physics Simulation Development Software Infrastructure

With recent advances in computing power, detailed numerical simulations including finite-rate chemical physics are becoming increasingly common in efforts to advance combustion and clean energy research and development of interest to the Department of Energy- Modeling combustion chemistry is challenging, as fuels’ detailed mechanisms may consist in hundreds to thousands of species and thousands to tens of thousands of reactions- There is currently no central web location where chemical physics researchers in industry, academia, and government can obtain or collaboratively develop these complex reaction mechanisms, which are crucial to advancing research efforts with clear potential public benefits- The combustion simulation community’s research and development can be supported by developing and deploying software and hardware infrastructure that allows networks of specialized simulation groups to be linked with researchers in academia, industry, and government- This infrastructure could be designed to provide a central location for researchers to collaboratively develop, store, and access chemical physics simulation data- The associated Phase I development efforts will be accelerated by leveraging existing technology controlled by the proposing team-