First-Principles Petascale Simulations for Predicting Deflagration to Detonation Transition in Hydrogen-Oxygen Mixtures
- Univ. of Chicago, IL (United States). Dept. of Astronomy and Astrophysics. Enrico Fermi Inst.; University of Chicago
- Argonne National Lab. (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility
- Univ. of Illinois, Urbana, IL (United States). Dept. of Aerospace Engineering
Hydrogen has emerged as an important fuel across a range of industries as a means of achieving energy independence and to reduce emissions. DDT and the resulting detonation waves in hydrogen-oxygen can have especially catastrophic consequences in a variety of industrial and energy producing settings related to hydrogen. First-principles numerical simulations of flame acceleration and DDT are required for an in-depth understanding of the phenomena and facilitating design of safe hydrogen systems. The goals of this project were (1) to develop first-principles petascale reactive flow Navier-Stokes simulation code for predicting gaseous high-speed combustion and detonation (HSCD) phenomena and (2) demonstrate feasibility of first-principles simulations of rapid flame acceleration and deflagration-to-detonation transition (DDT) in stoichiometric hydrogen-oxygen mixture (2H2 + O2). The goals of the project have been accomplished. We have developed a novel numerical simulation code, named HSCD, for performing first-principles direct numerical simulations of high-speed hydrogen combustion. We carried out a series of validating numerical simulations of inert and reactive shock reflection experiments in shock tubes. We then performed a pilot numerical simulation of flame acceleration in a long pipe. The simulation showed the transition of the rapidly accelerating flame into a detonation. The DDT simulations were performed using BG/Q Mira at the Argonne National Laboratory, currently the fourth fastest super-computer in the world.
- Research Organization:
- Univ. of Chicago, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
- Contributing Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Illinois, Urbana, IL (United States)
- DOE Contract Number:
- SC0002594
- OSTI ID:
- 1171720
- Report Number(s):
- DOE-UofC--0002594
- Country of Publication:
- United States
- Language:
- English
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