Methane-Air Reaction Mechanism (GRI-Mech 3.0)

In this section, the methane-air reaction mechanism from GRI-Mech 3.0 [1] is used. The reaction mechanism consists of 325 reactions that involve 53 species. The three following problems were solved to make comparison of our results with independent calculations.


NO Emission in Methane Oxidation

Parameters of the this problem are similar to that studied in [2]. We don’t concern about the main subject of the work [2] (creating a reduced reaction mechanism for NO emission) and take only the numerical data for NO reburning. A fixed pressure problem is solved.

 

Input values

Pressure: 1 atm
Temperature: 1300K or 1600K


Table 1. Initial  mole fractions

CH4

C2H6

O2

NO

H2O

N2

2.864E-03

2.98E-04

5.09E-03

9.47E-04

2.16E-02

0.9692

Solution

 Comparison of Chemked calculation with data from [2] is given in Fig. 1.


 
Fig 1. Comparison of calculated profiles:
points – data from [2],  lines – Chemked calculation.

Thermal decomposition of CH2O at fixed pressure and fixed temperature (from the GRI-Mech collection)

Conditions of this calculation correspond to the experiments [3].


Input values

Temperature: 1805K

Gas mixture: [CH2O]0 : [AR]0 = 4 : 96
AR concentration is 1.9E-05 mol/cm3


Solution


Fig 2. Normalized CH2O profile:
circles – experimental data [3], line – calculation [1], crosses – Chemked calculation


Oxidation of methane at fixed pressure and fixed temperature (from the GRIMech collection)

Conditions of this calculation correspond to the experiments [4].


Input values

Pressure: 1atm
Temperature: 2454K
Gas mixture: [CH4]0 : [O2]0 : [AR ]0 = 0.1 : 0.4 : 99.5


Solution

Fig 3. Mole fraction of CH3:
black line – experiments [4], green line – calculation [1], crosses – Chemked calculation


References

[1] GRI-Mech 3.0, The Gas Research Institute,
http://www.me.berkeley.edu/gri_mech/
[2] C.J.Sung, C:K:Law and J.-Y.Chen,, Augmented reduced Mechanism for NO Emission in Methane Oxidation,
http://mae1.cwru.edu/mae/Pages/Facilities/CDL/ARM-NO_(Final).pdf
[3] Y. Hidaka , T. Taniguchi, H. Tanaka, T. Kamesawa, K. Inami, and H. Kawano, Combust. Flame 92, 365 (1993).
[4] A.Y. Chang, D.F. Davidson, M. DiRosa, R.K. Hanson, and C.T. Bowman, "Shock Tube Experiments for Development and Validation of Kinetic Models of Hydrocarbon Oxidation", (1994) 25th Symposium (International) on Combustion, Poster 3 - 23.