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Research Papers: Fuel Combustion

Validation of the ASVDADD Constraint Selection Algorithm for Effective RCCE Modeling of Natural Gas Ignition in Air

[+] Author and Article Information
Luca Rivadossi, Gian Paolo Beretta

Department of Mechanical and
Industrial Engineering,
Università di Brescia,
Via Branze 38,
Brescia 25123, Italy

Contributed by the Advanced Energy Systems Division of ASME for publication in the JOURNAL OF ENERGY RESOURCES TECHNOLOGY. Manuscript received September 19, 2017; final manuscript received September 20, 2017; published online November 30, 2017. Editor: Hameed Metghalchi.

J. Energy Resour. Technol 140(5), 052201 (Nov 30, 2017) (9 pages) Paper No: JERT-17-1501; doi: 10.1115/1.4038376 History: Received September 19, 2017; Revised September 20, 2017

The rate-controlled constrained-equilibrium (RCCE) model reduction scheme for chemical kinetics provides acceptable accuracies in predicting hydrocarbon ignition delays by solving a smaller number of differential equations than the number of species in the underlying detailed kinetic model (DKM). To yield good approximations, the method requires accurate identification of the rate controlling constraints. Until recently, a drawback of the RCCE scheme has been the absence of a systematic procedure capable of identifying optimal constraints for a given range of thermodynamic conditions and a required level of approximation. A recent methodology has proposed for such identification an algorithm based on a simple algebraic analysis of the results of a preliminary simulation of the underlying DKM, focused on the degrees of disequilibrium (DoD) of the individual chemical reactions. It is based on computing an approximate singular value decomposition of the actual degrees of disequilibrium (ASVDADD) obtained from the DKM simulation. The effectiveness and robustness of the method have been demonstrated for methane/oxygen ignition by considering a C1/H/O (29 species/133 reactions) submechanism of the GRI-Mech 3.0 scheme and comparing the results of a DKM simulation with those of RCCE simulations based on increasing numbers of ASVDADD constraints. Here, we demonstrate the new method for shock-tube ignition of a natural gas/air mixture, with higher hydrocarbons approximately represented by propane according to the full (53 species/325 reactions) GRI-Mech 3.0 scheme including NOx formation.

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References

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Figures

Grahic Jump Location
Fig. 1

Constant-(E,V) ignition of a homogeneous mixture of methane and air. Initially, the mixture is at 1500 K and 1 atm, with 1 mol of CH4, stoichiometric amounts of O2, N2, and Ar (respectively, 2 mol, 7.52 mol, and 0.08 mol), and very small amounts (between 10−12/10−10 mol) for each of the other 49 species. The plots compare temperature, pressure, and mole-fraction time traces obtained from the DKM simulation with those obtained from the RCCE(C) simulations based on C=nc+nel constraints, with C= 10 and 13, of which nel= 5 are the element conservation ones (C, H, O, N, Ar) and the remaining nc=C−nel are those obtained from the ASVDADD algorithm based on the DoD traces produced by the DKM simulation. To check the robustness of the ASVDADD algorithm, the plots for temperature shows RCCE results also for C= 7 and 16.

Grahic Jump Location
Fig. 2

Constant-(E,V) ignition of a homogeneous mixture of methane and air. Initially, the mixture is at 900 K and 10 atm, with 1 mol of CH4, stoichiometric amounts of O2, N2, and Ar (respectively, 2 mol, 7.52 mol, and 0.08 mol), and very small amounts (between 10−12/10−10 mol) for each of the other 49 species. The plots compare temperature, pressure and mole-fraction time traces obtained from the DKM simulation with those obtained from the RCCE(C) simulations based on C=nc+nel constraints, with C= 11 and 14, of which nel= 5 are the element conservation ones (C, H, O, N, Ar) and the remaining nc=C−nel are those obtained from the ASVDADD algorithm based on the DoD traces produced by the DKM simulation. To check the robustness of the ASVDADD algorithm, the plots for temperature shows RCCE results also for C= 8 and 17.

Grahic Jump Location
Fig. 3

Constant-(E,V) ignition of a homogeneous mixture of methane and air. Initially, the mixture is at 1500 K and 1 atm, with 1 mol of CH4, stoichiometric amounts of O2, N2, and Ar (respectively, 2 mol, 7.52 mol, and 0.08 mol), and very small amounts (between 10−12/10−10 mol) for each of the other 49 species. Same simulations as in Fig. 1. The plots compare, for a small sample of reactions, the DoD time traces obtained from the DKM simulation with those obtained from the RCCE(C) simulations based on C=nc+nel constraints, with C= 10 and 13, of which nel= 5 are the element conservation ones.

Grahic Jump Location
Fig. 4

Constant-(E,V) ignition of a homogeneous mixture of methane and air. Initially, the mixture is at 900 K and 10 atm, with 1 mol of CH4, stoichiometric amounts of O2, N2, and Ar (respectively, 2 mol, 7.52 mol, and 0.08 mol), and very small amounts (between 10−12/10−10 mol) for each of the other 49 species. Same simulations as in Fig. 2. The plots compare, for a small sample of reactions, the DoD time traces obtained from the DKM simulation with those obtained from the RCCE(C) simulations based on C=nc+nel constraints, with C= 11 and 14, of which nel= 5 are the element conservation ones.

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