SEM: mechanism reduction based
on
simulation error minimization
The simulation error
minimization methods identify the redundant species and redundant reactions in
a large detailed reaction mechanism by monitoring the error induced by the
elimination of species and reactions during the reduction process.
Related articles:
Tibor Nagy, Tamás
Turányi
Reduction of
very large reaction mechanisms using methods based on simulation error
minimization
Combust. Flame, 156, 417–428 (2009)
http://dx.doi.org/10.1016/j.combustflame.2008.11.001
The executable
codes:
Program and data
files together (ZIP file, 4.8 Mbyte)
I. Gy. Zsély, T.
Nagy, J. M. Simmie, H. J. Curran
Reduction of a Detailed Kinetic Model for the Ignition of Methane/Propane
Mixtures at Gas Turbine Conditions Using Simulation Error Minimization Methods
Combust. Flame, in press
Please, contact Tibor Nagy (tibibyte@ludens.elte.hu) for the new
version.
Example:
partial oxidation of methane
The
Dean mechanism (345 species and 6874 irreversible reactions) was created to
describe the homogeneous gas-phase chemistry in the anode channel of natural
gas fuelled solid oxide fuel cells (SOFCs), which includes the description of
the partial oxidation of methane up to high conversion.
The Dean mechanism in Chemkin format:
The original Dean mechanism (3418
reversible and 38 irreversible reactions)
Dean mechanism in "reversible
only form" (6874
irreversible reactions)
The Dean mechanism
was investigated at a typical set of SOFC conditions:T = 900 °C (1173.15
K), p = 1 atm (101325 Pa). Isothermal and isobaric simulations with
initial composition 30.0 % v/v methane and 70.0 % v/v air. Residence time was
15 minutes.
12 important species were considered::
CH4, N2, O2, H2, H2O, CH2O,
CO, CO2, C2H2, C2H4, C2H6,
C6H6.
(the mole fraction of these species exceed 0.001)
Results
of SEM reduction on the SOFC chemistry example at 5% maximal error
original
mechanism: 345 species
6874 reactions
SEM-CM reduction
47 species 613
reactions 58.4 times faster
SEM-CM + SEM-PCAF 47
species 297 reactions 103.0 times
faster
All reduced mechanisms derived in the
"Nagy-Turányi: Combust. Flame, 156, 417–428 (2009)"
article (.tgz file, 1.17 Mbyte).
References:
T. Nagy,
Reduction of very large reaction mechanisms using methods based on simulation
error minimization
Poster W5P100 at the 32nd International Symposium on Combustion,
K.M. Walters, A.M.
Dean, H. Zhu, R.J. Kee
Journal of Power Sources, 123 (2003) 182-189.
Ch. Y. Sheng,
A. M. Dean
Importance of Gas-Phase
Kinetics within the Anode Channel of a Solid-Oxide Fuel Cell
J. Phys.Chem. A, 108 (2004) 3772-3783.
G. Gupta, E. S.
Hecht, H. Zhu, A. M. Dean, R. J. Kee
Gas-Phase Reactions of Methane and
Natural Gas with Air and Steam in
Non-Catalytic Regions of a Solid-Oxide Fuel Cell
Journal of Power Sources, 156 (2005) 434-447.
G. K. Gupta, A. M.
Dean, K. Ahnb, R. J. Gorte
Comparison of conversion and
deposit formation of ethanol and butane
under SOFC conditions
Journal of Power Sources 158 (2006) 497–503.
C. V. Naik, A. M.
Dean
Detailed kinetic
modeling of ethane oxidation
Combustion and Flame 145 (2006) 16–37
I.G.
Zsély, T. Nagy, J.M. Simmie, H.J. Curran
Reduction of a Detailed Kinetic Model for the
Ignition of Natural Gas Mixtures at Gas Turbine Conditions
4th European Combustion Meeting, Vienna, 2009; Vienna, 2009;
P810045.
I. Gy. Zsély, T. Nagy, J. M. Simmie, H. J. Curran
Reduction of a Detailed Kinetic Model for the Ignition
of Methane/Propane Mixtures at Gas Turbine Conditions Using Simulation Error
Minimization Methods
33rd International Symposium on Combustion, Beijing, China, 2010;
W5P105
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