Computational diagnostics for flame acceleration and transition to detonation in a hydrogen/air mixture

Lai, S.; Tang, S.; Xu, C.; Sekularac, N.; Fang, X.

doi:10.1016/j.combustflame.2023.113054

Computational diagnostics for flame acceleration and transition to detonation in a hydrogen/air mixture

Journal Article · Tue Sep 12 00:00:00 EDT 2023 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2023.113054· OSTI ID:2536671

^[1]; Tang, S. ^[1]; Xu, C. ^[2]; ^[3]; ^[4]

Shanghai Jiao Tong Univ. (China)
Argonne National Laboratory (ANL), Argonne, IL (United States)
Centre Européen de Recherche et de Formation Avancée en Calcul Scientifique (CERFACS), Toulouse (France)
Univ. of Oxford (United Kingdom); Univ. of Calgary, AB (Canada)

A new computational diagnostic method for pressure-induced compressibility is proposed by projecting its local contribution to the chemical explosive mode (CEM) in the chemical explosive mode analysis (CEMA) framework. The new method is validated for the study of detonation development during the deflagration-to-detonation transition (DDT) process. The flame characteristics are identified through the quantification of individual CEM contributions of chemical reaction, diffusion, and pressure-induced compressibility. Numerical simulations are performed to investigate the DDT processes in a stoichiometric hydrogen-air mixture. A Godunov algorithm, fifth-order in space, and third-order in time are used to solve the fully compressible Navier-Stokes equations on a dynamically adapting mesh. A single-step, calibrated chemical diffusive model (CDM) described by Arrhenius kinetics is used for energy release and conservation between the fuel and the product. The new diagnostic method is first applied to onedimensional (1D) canonical flame configurations followed by two-dimensional (2D) simulations of DDT in an obstructed channel where different detonation initiation scenarios are examined using the new CEMA projection formulation. Detailed examinations of the idealized configuration of detonation initiation through shock focusing mechanism at a flame front are also studied using the new formulation. A comparison of the currently proposed CEMA projection and the original formulation by the authors suggests that including the pressure-induced compressibility is essential for the use of CEMA in DDT process. The results also show that the new formulation of CEMA projection can successively capture the detonation initiation through either a gradient mechanism or a direct initiation mechanism, and therefore can be used as an effective local analytical tool for the computational diagnostics of detonation initiation in a DDT process. It was found that detonation development is characterized by a strong contribution of chemistry role to the CEM which is pivotal to the initiation of detonation. The role of compressibility is found enhanced at the edge of the detonation front where diffusion was found to have minimal effects on detonation development.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); National Natural Science Foundation of China (NSFC)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2536671

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Vol. 258; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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