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Title: First-Principles Petascale Simulations for Predicting Deflagration to Detonation Transition in Hydrogen-Oxygen Mixtures

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/Qmore » Mira at the Argonne National Laboratory, currently the fourth fastest super-computer in the world.« less
Authors:
 [1] ;  [2] ;  [3]
  1. Univ. of Chicago, IL (United States). Dept. of Astronomy and Astrophysics. Enrico Fermi Inst.
  2. Argonne National Lab. (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility
  3. Univ. of Illinois, Urbana, IL (United States). Dept. of Aerospace Engineering
Publication Date:
OSTI Identifier:
1171720
Report Number(s):
DOE-UofC--0002594
DOE Contract Number:
SC0002594
Resource Type:
Technical Report
Research Org:
Univ. of Chicago, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
Contributing Orgs:
Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Illinois, Urbana, IL (United States)
Country of Publication:
United States
Language:
English