k_inf = 4.30E+07 T^1.5 exp(-79600 cal/mol /RT) cm3/mol s
F_cent = (1-0.932) exp(-T/197) + 0.932 exp(-T/1540) + exp(-10300/T)
Third-body efficiencies:N2 1.0 H2 Enhanced by 2.0 H2O Enhanced by 6.0 CH4 Enhanced by 2.0 CO Enhanced by 1.5 CO2 Enhanced by 2.0 C2H6 Enhanced by 3.0 AR Enhanced by 0.7
Parameters for 2-channel RRKM calculations of formaldehyde decomposition:
Transition state 1. H2 + CO
Transition state 2. H + HCO
Reference | H2 + CO | H + HCO |
---|---|---|
GRI-Mech | 1.6E8 | 3.0E7 |
Just (1981) | 2.2E8 | 2.5E7 |
Dean et al. (1980) | 4.6E7 | |
Forst (1983) | 1.3E8 | 4.3E7 |
PRESSURE = 0.1 atm N2 ______________________________________________________________________ Temp delta-S delta-H kf kr Keq (K) (cal/mol K) (kcal/mol) ----(mol,cm3,s)----- (cm3/mol) ______________________________________________________________________ 300 -26.2 .5 2.03E-48 9.51E-47 2.13E-02 500 -28.6 -.5 7.26E-25 1.98E-23 3.66E-02 1000 -30.0 -1.3 9.36E-08 2.05E-06 4.56E-02 1500 -29.8 -1.2 2.07E-02 3.78E-01 5.48E-02 2000 -29.5 -.6 6.43E+00 9.50E+01 6.76E-02 2500 -29.2 .0 1.57E+02 1.89E+03 8.32E-02 3000 -29.0 .7 1.15E+03 1.14E+04 1.01E-01 ______________________________________________________________________ PRESSURE = 1 atm N2 ______________________________________________________________________ Temp delta-S delta-H kf kr Keq (K) (cal/mol K) (kcal/mol) ----(mol,cm3,s)----- (cm3/mol) ______________________________________________________________________ 300 -26.2 .5 9.54E-48 4.48E-46 2.13E-02 500 -28.6 -.5 2.98E-24 8.15E-23 3.66E-02 1000 -30.0 -1.3 6.16E-07 1.35E-05 4.56E-02 1500 -29.8 -1.2 1.60E-01 2.91E+00 5.48E-02 2000 -29.5 -.6 5.12E+01 7.58E+02 6.76E-02 2500 -29.2 .0 1.27E+03 1.52E+04 8.32E-02 3000 -29.0 .7 9.38E+03 9.28E+04 1.01E-01 ______________________________________________________________________ PRESSURE = 10 atm N2 ______________________________________________________________________ Temp delta-S delta-H kf kr Keq (K) (cal/mol K) (kcal/mol) ----(mol,cm3,s)----- (cm3/mol) ______________________________________________________________________ 300 -26.2 .5 1.84E-47 8.62E-46 2.13E-02 500 -28.6 -.5 5.88E-24 1.61E-22 3.66E-02 1000 -30.0 -1.3 1.88E-06 4.12E-05 4.56E-02 1500 -29.8 -1.2 7.70E-01 1.41E+01 5.48E-02 2000 -29.5 -.6 3.08E+02 4.55E+03 6.76E-02 2500 -29.2 .0 8.29E+03 9.97E+04 8.32E-02 3000 -29.0 .7 6.45E+04 6.38E+05 1.01E-01 ______________________________________________________________________