Chemical kinetic reaction mechanism for the combustion of propane (2022)


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Combustion and Flame

Volume 55, Issue 2,

February 1984

, Pages 213-224


A detailed chemical kinetic reaction mechanism for the combustion of propane is presented and discussed. The mechanism consists of 27 chemical species and 83 elementary chemical reactions. Ignition and combustion data as determined in shock tube studies were used to evaluate the mechanism. Numerical simulation of the shock tube experiments showed that the kinetic behavior predicted by the mechanism for stoichiometric mixtures is in good agreement with the experimental results over the entire temperature range examined (1150–2600K). Sensitivity and theoretical studies carried out using the mechanism revealed that hydrocarbon reactions which are involved in the formation of the HO2 radical and the H2O2 molecule are very important in the mechanism and that the observed nonlinear behavior of ignition delay time with decreasing temperature can be interpreted in terms of the increased importance of the HO2 and H2O2 reactions at the lower temperatures.

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References (36)

  • M.W. Slack

    Combust. Flame


  • W.C. Gardiner et al.
  • G.L. Schott

    Combust. Flame


  • C.J. Jachimowski

    Combust. Flame


  • A.M. Dean et al.

    Combust. Flame


  • W.G. Browne et al.
  • D.B. Olson et al.

    Combust. Flame


  • T.A. Brabbs et al.
  • K. Tabayashi et al.

    Combust. Flame


  • R. Hartig et al.
  • R.R. Baldwin et al.
  • C. Chiang et al.
  • A. Burcat et al.
  • A.G. McLain et al.

    NASA Technical Note D-8501

    (July 1977)

  • C.J. Jachimowski et al.

    NASA Technical Paper 1794

    (December 1980)

  • D.J. Hautman et al.

    J. Combust. Sci. Tech.


  • W. Tsang

    Ing. J. Chem. Kin.


  • D.M. Golden et al.

    J. Phys. Chem.


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      Overall, this effort endeavored to determine one appropriate option for each of these three types of mechanisms. The same year Jachimowski published a mechanism for propane combustion intended for scramjet engines [22]. The mechanism covered 83 chemical reactions involving 27 independent species and was validated with data on ignition and combustion of propane in shock tube studies from Burcat [50] and McLain [51] for temperatures between 1150 K and 2600 K.

      A review of available propane-air chemical kinetic mechanisms was undertaken to determine how best to computationally model the combustion of propane and air at standard sea level conditions inside a unique ramjet engine. The included review comprises a set of 35 distinct mechanisms covering more than 30 years of work intended to model different aspects of propane-air chemistry. A selection of the available mechanisms was compared using a calibrated and validated zero-dimensional constant volume simulation with mixture ignition delay as the primary metric. The most accurate version across a range of equivalence ratios and temperatures was the San Diego mechanism due to its continual evolution through the adjustment of the reactions forming hydroxyl radicals to match ignition data. Subsequently, a reduced form of this mechanism was generated for three-dimensional Computational Fluid Dynamics (CFD) simulations by removing reactions that did not affect the ignition delay at the 1ms level. A one-dimensional variable property reacting flow shock tube simulation illustrated that this reduced mechanism did lose some accuracy in predicting the ignition delay for a unique set of data. However, it worked effectively in conjunction with the CFD model to predict the unique operational characteristics of the acoustically-pressurized ramjet engine.

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      Several detailed chemical kinetic models have been developed and evaluated for propane oxidation, e.g., [17–21]. The models developed by Jachimowski [17], Frenklach and Bornside [18], Dagaut et al. [19], and Koert et al. [20] were evaluated at a maximum pressure of 15 atm. Qin et al. [21] optimized a detailed chemical kinetic model against ignition delays at P < 5 atm and flame data at atmospheric pressure.

      The oxidation properties of propane have been investigated by conducting experiments in a laminar flow reactor at a pressure of 100 bar and temperatures of 500–900K. The onset temperature for reaction increased from 625K under oxidizing conditions to 725K under reducing conditions. A chemical kinetic model for high pressure propane oxidation was established, with particular emphasis on the peroxide chemistry. The rate constant for the important abstraction reaction C3H8 + HO2 was calculated theoretically. Modeling predictions were in satisfactory agreement with the present data as well as shock tube data (6–61bar) and flame speeds (1–5bar) from literature.

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      The thermochemical waste-heat recuperation is one for perspective way of increasing the energy efficiency of the fuel-consuming equipment. In this paper, the thermochemical waste-heat recuperation (TCR) by combined steam-dry propane reforming is described. To understand the influence of technological parameter such as temperature and composition of inlet gas mixture on TCR efficiency, thermodynamic equilibrium analysis of combined steam-dry propane reforming was investigated by Gibbs free energy minimization method upon a wide range of temperature (600–1200K) and different feed compositions at atmospheric pressure. The carbon and methane formation was also calculated and shown. From a thermodynamic perspective, the TCR can be used for increasing energy efficiency at temperatures above 950K because in this range the maximum conversion rate is reached (from 1.22 to 1.30 for the different feed composition). Approximately 10mol of synthesis gas can be generated per mole of propane at the temperatures greater than 1000K. Furthermore, the propane conversion rate and yield of hydrogen are increased with the addition of extra steam to the feed stock. Also, undesirable carbon formation can be eliminated by adding steam to the feed. The thermodynamic equilibrium analysis was accomplished by IVTANTHERMO which is a process simulator for thermodynamic modeling of complex chemically reacting systems and several results were checked by Aspen-HYSYS.

    • A compact skeletal mechanism of propane towards applications from NTC-affected ignition predictions to CFD-modeled diffusion flames: Comparisons with experiments

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      The study aims at proposing a skeletal mechanism of propane oxidation that describes low-temperature combustion and predicts major hydrocarbon product formation in nonpremixed flames. Utilizing a combination of a sensitivity analysis and path flux analysis, we refine and minimize a recently proposed detailed mechanism of UC San Diego (Prince et al., 2017) without empirical adjustments of rate constants for elementary reactions. The skeletal mechanism with 33 species and 122 reactions improves accuracy for autoignition calculations in the negative temperature coefficient region and its size is commensurate to numerical grids used in solutions of computational fluid dynamics with detailed kinetics. For the first time, the previously measured temperature, major products and non-fuel hydrocarbons in diffusion flames of propane associated with counterflow and coflow configurations are, respectively, verified by means of 1-D kinetic modeling and 2-D computational fluid dynamics. A comprehensive analysis of decomposition pathways connected with preserved and removed reactions provides a clear foundation for mechanism developers to build mechanisms of other alkane fuel oxidation. The rate of production analysis interprets how the experimentally measured propene and 1-butene are formed earlier than acetylene and propyne in the coflow flame. Moreover, the present skeletal mechanism, compared with published detailed mechanisms, features a significant reduction in computational cost.

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      This combustion is complex and is not yet fully characterized [21]. Propane (C3H8) has very similar combustion characteristics to JP-8 and has been used to simulate the combustion of aviation fuel [22,23]. The chemical byproducts of propane combustion, such as free radicals, are similar to those found in JP-8 combustion.

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    View full text

    Copyright © 1984 Published by Elsevier Inc.

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