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A thermochemically derived global reaction mechanism for detonation application

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Abstract

A 4-species 4-step global reaction mechanism for detonation calculations is derived from detailed chemistry through thermochemical approach. Reaction species involved in the mechanism and their corresponding molecular weight and enthalpy data are derived from the real equilibrium properties. By substituting these global species into the results of constant volume explosion and examining the evolution process of these global species under varied conditions, reaction paths and corresponding rates are summarized and formulated. The proposed mechanism is first validated to the original chemistry through calculations of the CJ detonation wave, adiabatic constant volume explosion, and the steady reaction structure after a strong shock wave. Good agreement in both reaction scales and averaged thermodynamic properties has been achieved. Two sets of reaction rates based on different detailed chemistry are then examined and applied for numerical simulations of two-dimensional cellular detonations. Preliminary results and a brief comparison between the two mechanisms are presented. The proposed global mechanism is found to be economic in computation and also competent in description of the overall characteristics of detonation wave. Though only stoichiometric acetylene–oxygen mixture is investigated in this study, the method to derive such a global reaction mechanism possesses a certain generality for premixed reactions of most lean hydrocarbon mixtures.

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Abbreviations

ρ :

Mass density

p :

Pressure

T :

Temperature

T 0 :

Reference temperature, T 0 = 298 K

θ :

Natural logarithm of density, θ = ln ρ

\({\xi}\) :

Reciprocal of temperature, \({\xi=10^3/{\rm T}}\)

t :

Time

e :

Total energy per unit mass

R u :

Universal gas constant

Ea:

Activation energy

H :

Mean molar enthalpy

H i :

Molar enthalpy of ith species

W :

Mean molecular weight

W i :

Molecular weight of ith species

λ :

Mole fraction

[X]:

Molar concentration of species X

δ :

Stoichiometric coefficient

s :

Reaction order

K c :

Equilibrium constant

k :

Reaction rate constant

Ω :

Chemical production rate

χ :

Stability parameter

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Authors and Affiliations

  1. Department of Modern Mechanics, University of Science and Technology of China, Hefei, 230027, China

    Y. Zhu & J. Yang

  2. Center for Interdisciplinary Research, Tohoku University, Sendai, 9808578, Japan

    M. Sun

Authors
  1. Y. Zhu
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  2. J. Yang
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  3. M. Sun
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Corresponding author

Correspondence to J. Yang.

Additional information

Communicated by S. Dorofeev.

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Zhu, Y., Yang, J. & Sun, M. A thermochemically derived global reaction mechanism for detonation application. Shock Waves 22, 363–379 (2012). https://doi.org/10.1007/s00193-012-0375-x

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  • DOI: https://doi.org/10.1007/s00193-012-0375-x

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