Exascale Catalytic Chemistry

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Sandia is developing pynta, a tool to explore reactions of adsorbates on crystal facets automatically.

The goal of the ECC project is to create a computational framework that accelerates discovery and characterization of complex molecular systems. We are targeting gas-phase and coupled heterogeneous/gas-phase reactions and reaction mechanisms with relevance to catalytic conversion of hydrocarbons, oxygenates, and small molecules. We capitalize on recent improvements in theoretical chemistry combined with improved mathematical software for solving complex problems integrating exascale-size supercomputers to develop a uniquely powerful chemical computational toolset for the research community. Learn more at ECC project.