Validation of a Reduced Combustion Mechanism for

Light Hydrocarbons

Helen H. Lou, Daniel Chen, Christopher B. Martin, Xianchang Li,

Kyuen Li, Hitesh Vaid, Anjan Tula Kumar, Kanwar Devesh Singh
(a) Grid Geometry of the Simulation Domain (b) Schematic
Representation of the Simulation Domain
Inlet experimental conditions for the model

Inlet Composition of Equivalence

Species Initial Pressure (atm)
Fuel Mixture (vol%) Ratio
CH4/O2/Ar
Methane 1 1.8
(9.1/18.2/72.7)
C2H4/O2/Ar
Ethylene 1 1
(1/3/96)
C3H6/O2/Ar
Propylene 1 7.9
(3.17/7.83/89)
List of species involved in the mechanisms
Mechanism No. of Species Species List
H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2*, CH3, CH4, CO,
CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, H2CC, C2H3,
C2H4, C2H5, C2H6, HCCO, CH2CO, HCCOH, C2O, CH2CHO, CH3CHO,
CH3CO, C3H2, C3H3, pC3H4, aC3H4, cC3H4, aC3H5, CH3CCH2,
CH3CHCH, C3H6, C2H3CHO, C3H7, nC3H7, iC3H7, C3H8, C4H, C4H2,
H2C4O, n-C4H3, i-C4H3, C4H4, n-C4H5, i-C4H5¸ C4H6, C4H612, C4H7,
C4H81, C6H2, C6H3, l-C6H4, c-C6H4, A1, A1-, C6H5O, C6H5OH, C5H6,
C5H5, C5H4O, C5H4OH, C5H5O, N, NH, NH2, NH3, NNH, NO, NO2,
Full mechanism 93 N2O, HNO, CN, HCN, H2CN, HCNN, HCNO, HOCN, HNCO, NCO, AR, N2

H2, H, O, O2, OH, H2O, HO2, CH, CH2, CH2*, CH3, CH4, CO, CO2, HCO,
CH2O, CH2OH, CH3O, C2H2, H2CC, C2H3, C2H4, C2H5, C2H6, HCCO,
CH2CO, CH2CHO, CH3CHO, C3H3, pC3H4, aC3H4, aC3H5, C3H6, C3H8,
C4H2, n-C4H3, i-C4H3, C4H4, N, NH, NH2, NO, N2O, HNO, CN, HCN,
Reduced mechanism 50 HNCO, NCO, AR, N2
Laminar Flame Speed vs. Equivalence Ratio for Methane
and Propylene Air Mixture
Comparison of the Molar Fraction of Major Species in
Burner Stabilized Flame for C2H4/O2/Ar (phi = 1.9)
 Adiabatic Flame Temperature vs.
Equivalence Ratio for Methane and Ethylene
Ignition Delay vs. Temperature for Methane, Ethylene
and Propylene
 Contour Plots
Temperature (K) Velocity(m/sec)

Methane mass fraction

Computed Mass Fraction Contours for a) CO2 b)
H2O c) O2 and d) N2
Predicted and Measured Axial Profiles of H 2O, O2
, CO2Mass Fractions
Predicted and Measured Axial Temperature Profiles
 
Thank You !!