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Chemkin 4.1.1 Chapter 5: Chemical Mechanism Analysis |UnifDimensnl Rate_Const| T | k A_factor Ea | DeltaG DeltaH DeltaS | k_rev A_factor_rev Ea_rev | k_star k_star_rev | (K) (cm**3/(mole sec)) (kcal/mol) |(kcal/mol)(kcal/mole) (cal/moleK)| (cm**3/(mole sec)) (kcal/mol)| (mole/cm**3*sec) | --------|------------------------------|---------------------------------|--------------------------------|-----------------------| | | | | | 298.15 | 2.25E+05 1.17E+13 10.53 | -1.084 0.6253 5.732 | 3.61E+04 6.55E+11 9.902 | 2.60E-07 4.18E-08 | 300.00 | 2.51E+05 1.19E+13 10.54 | -1.094 0.6304 5.749 | 4.00E+04 6.61E+11 9.908 | 2.87E-07 4.58E-08 | 700.00 | 1.40E+10 1.52E+14 12.92 | -3.810 1.310 7.314 | 9.04E+08 3.82E+12 11.61 | 2.94E-03 1.90E-04 | 1100.00 | 5.35E+11 5.88E+14 15.31 | -6.726 1.135 7.146 | 2.47E+10 1.61E+13 14.17 | 4.55E-02 2.10E-03 | ==================================================================================================================================== ==================================================================================================================================== Gas Reaction # 3 CH3+H(+M)CH4(+M) Change in moles in the reaction =-1.00 This reaction does have third body effects. 1 modified enhanced third body efficiencies were input Species "H2", modified enhanced third body efficiency for the reaction = 2.000 This is a reversible reaction, having 2.00 reactant species and 1.00 product species k (cm**3/(mole sec)) = 6.0000E+16 T**( -1.000 ) exp( -0.0000E+00 kcal/mole / RT) Reaction has a pressure-dependent behavior with a Lindeman function form: klow (cm**6/(mole**2 sec)) = 8.000E+26 T**( -3.000 ) exp( - 0.000E+00 kcal/mole / RT) ------------------------------------------------------------------------------------------------------------------------------------ HIGH PRESSURE GAS REACTION RATE CONSTANTS AS A FUNCTION OF TEMPERATURE |UnifDimensnl Rate_Const| T | k A_factor Ea | DeltaG DeltaH DeltaS | k_rev A_factor_rev Ea_rev | k_star k_star_rev | (K) (cm**3/(mole sec)) (kcal/mol) |(kcal/mol)(kcal/mole) (cal/moleK)| (sec-1) (kcal/mol)| (mole/cm**3*sec) | --------|------------------------------|---------------------------------|--------------------------------|-----------------------| | | | | | 298.15 | 2.01E+14 7.40E+13 -0.5925 | -96.09 -104.8 -29.30 | 3.05E-61 2.82E+15 103.6 | 55. 7.69E-68 | 300.00 | 2.00E+14 7.36E+13 -0.5962 | -96.03 -104.8 -29.34 | 8.96E-61 2.84E+15 103.6 | 53. 2.22E-67 | 700.00 | 8.57E+13 3.15E+13 -1.391 | -83.31 -106.7 -33.41 | 1.46E-17 4.04E+15 103.9 | 0.42 1.55E-25 | 1100.00 | 5.45E+13 2.01E+13 -2.186 | -69.68 -107.6 -34.51 | 8.67E-06 2.84E+15 103.3 | 2.81E-02 1.53E-14 | ==================================================================================================================================== ------------------------------------------------------------------------------------------------------------------------------------ PRESSURE-DEPENDENT BEHAVIOR AS A FUNCTION OF TEMPERATURE: Reaction # 3 Bath Gas Pressure = 20.0 torr Temperature k A_factor Ea | k/kinf klow Reduc_Press FC Eff_Conc | k_rev A_factor_rev Ea_rev (K) (cm**3/(mole sec)) (kcal/mole) | (cm**6/(mole**2 sec)) (mole/cm**3) | (sec-1) (kcal/mole) -------------------------------------------|-----------------------------------------------------|--------------------------------- 298. 4.7215E+13 1.748E+12 -1.953 | 0.235 3.018E+19 0.307 1.00 2.04E-06 | 7.1494E-62 6.659E+13 102.3 300. 4.6261E+13 1.696E+12 -1.971 | 0.231 2.963E+19 0.301 1.00 2.03E-06 | 2.0728E-61 6.536E+13 102.3 700. 1.9833E+12 3.894E+10 -5.468 | 2.314E-02 2.332E+18 2.369E-02 1.00 8.70E-07 | 3.3858E-19 4.990E+12 99.83 1100.E+00 3.3092E+11 6.172E+09 -8.704 | 6.067E-03 6.011E+17 6.104E-03 1.00 5.54E-07 | 5.2628E-08 8.751E+11 96.74 ==================================================================================================================================== ------------------------------------------------------------------------------------------------------------------------------------ PRESSURE-DEPENDENT BEHAVIOR AS A FUNCTION OF PRESSURE: Reaction # 3 Bath Gas Temperature = 1100.E+00 K Low Pressure Limiting Reaction Rate = klow = 6.0105E+17 (cm**6/(mole**2 sec)) Pressure k A_factor Ea | k/kinf klow*Eff_Conc Reduc_Press FC Eff_Conc | k_rev A_factor_rev Ea_rev (torr) (cm**3/(mole sec)) (kcal/mole) | (cm**3/(mole sec)) (mole/cm**3) | (sec-1) (kcal/mole) -------------------------------------------|-----------------------------------------------------|--------------------------------- 700. 9.6017E+12 2.982E+11 -7.589 | 0.176 1.165E+13 0.214 1.00 1.94E-05 | 1.5270E-06 4.228E+13 97.86 265. 4.0753E+12 9.340E+10 -8.254 | 7.471E-02 4.404E+12 8.075E-02 1.00 7.33E-06 | 6.4812E-07 1.324E+13 97.19 100. 1.6154E+12 3.234E+10 -8.550 | 2.962E-02 1.665E+12 3.052E-02 1.00 2.77E-06 | 2.5691E-07 4.584E+12 96.90 ==================================================================================================================================== ==================================================================================================================================== Gas Reaction # 4 2H+MH2+M Change in moles in the reaction =-1.00 This reaction does have third body effects. 1 modified enhanced third body efficiencies were input Species "H2", modified enhanced third body efficiency for the reaction = 0.0000E+00 This is a reversible reaction, having 3.00 reactant species and 2.00 product species (including the third body) k (cm**6/(mole**2 sec)) = 1.0000E+18 T**( -1.000 ) exp( -0.0000E+00 kcal/mole / RT) ------------------------------------------------------------------------------------------------------------------------------------ HIGH PRESSURE GAS REACTION RATE CONSTANTS AS A FUNCTION OF TEMPERATURE |UnifDimensnl Rate_Const| T | k A_factor Ea | DeltaG DeltaH DeltaS | k_rev A_factor_rev Ea_rev | k_star k_star_rev | (K)(cm**6/(mole**2 sec)) (kcal/mol) |(kcal/mol)(kcal/mole) (cal/moleK)| (cm**3/(mole sec)) (kcal/mol)| (mole/cm**3*sec) | --------|------------------------------|---------------------------------|--------------------------------|-----------------------| | | | | | 298.15 | 3.35E+15 1.23E+15 -0.5925 | -97.17 -104.2 -23.57 | 8.16E-61 2.63E+15 103.0 | 4.17E-04 9.44E-74 | 300.00 | 3.33E+15 1.23E+15 -0.5962 | -97.13 -104.2 -23.59 | 2.38E-60 2.62E+15 103.0 | 4.07E-04 2.72E-73 | 700.00 | 1.43E+15 5.26E+14 -1.391 | -87.12 -105.4 -26.09 | 1.58E-17 1.70E+15 102.6 | 1.37E-05 3.31E-31 | 1100.00 | 9.09E+14 3.34E+14 -2.186 | -76.40 -106.5 -27.36 | 6.67E-06 1.30E+15 102.1 | 2.25E-06 5.67E-20 | ==================================================================================================================================== ------------------------------------------------------------------------------------------------------------------------------------ ANALYSIS OF THIRD BODY REACTIONS: LUMPING [M] WITH RATE CNST Reaction # 4 Bath Gas Pressure = 20.0 torr © 2007 Reaction Design 172 RD0411-C20-000-001
Chapter 5: Chemical Mechanism Analysis <strong>Tutorials</strong> <strong>Manual</strong> Temperature k A_factor Ea | Concentration C_eff | k_rev A_factor_rev Ea_rev (K) (cm**3/(mole sec)) (kcal/mole) | (mole/cm**3) (mole/cm**3) | (sec-1) (kcal/mole) | -------------------------------------------|---------------------------------|-----------------------------------| 298.15 3.6077E+08 4.882E+07 -1.185 | 1.076E-06 1.076E-07 | 8.7732E-68 1.040E+08 102.4 | 300.00 3.5633E+08 4.822E+07 -1.192 | 1.069E-06 1.069E-07 | 2.5474E-67 1.030E+08 102.4 | 700.00 6.5449E+07 8.857E+06 -2.782 | 4.582E-07 4.581E-08 | 7.2209E-25 2.861E+07 101.2 | 1100.00 2.6504E+07 3.587E+06 -4.372 | 2.916E-07 2.915E-08 | 1.9435E-13 1.395E+07 99.94 | ==================================================================================================================================== ==================================================================================================================================== Gas Reaction # 5 2H+H22H2 Change in moles in the reaction =-1.00 This reaction does not have any third body effects This is a reversible reaction, having 3.00 reactant species and 2.00 product species k (cm**6/(mole**2 sec)) = 9.2000E+16 T**(-0.6000 ) exp( -0.0000E+00 kcal/mole / RT) ------------------------------------------------------------------------------------------------------------------------------------ HIGH PRESSURE GAS REACTION RATE CONSTANTS AS A FUNCTION OF TEMPERATURE |UnifDimensnl Rate_Const| T | k A_factor Ea | DeltaG DeltaH DeltaS | k_rev A_factor_rev Ea_rev | k_star k_star_rev | (K)(cm**6/(mole**2 sec)) (kcal/mol) |(kcal/mol)(kcal/mole) (cal/moleK)| (cm**3/(mole sec)) (kcal/mol)| (mole/cm**3*sec) | --------|------------------------------|---------------------------------|--------------------------------|-----------------------| | | | | | 298.15 | 3.01E+15 1.65E+15 -0.3555 | -97.17 -104.2 -23.57 | 7.33E-61 3.52E+15 103.2 | 3.75E-03 8.48E-73 | 300.00 | 3.00E+15 1.65E+15 -0.3577 | -97.13 -104.2 -23.59 | 2.15E-60 3.52E+15 103.2 | 3.67E-03 2.45E-72 | 700.00 | 1.81E+15 9.91E+14 -0.8346 | -87.12 -105.4 -26.09 | 1.99E-17 3.20E+15 103.2 | 1.74E-04 4.18E-30 | 1100.00 | 1.38E+15 7.56E+14 -1.312 | -76.40 -106.5 -27.36 | 1.01E-05 2.94E+15 103.0 | 3.41E-05 8.58E-19 | ==================================================================================================================================== The Turn On Surface Reaction Tables button in the Output Control tab gives the following tables of information about surface reactions in the mechanism. The first two surface reactions were input as sticking coefficients, and the third reaction can be described that way, so for these reactions, the Turn On Sticking Coefficient Tables button adds tables of sticking coefficients as a function of temperature. The first reaction also has a surface coverage dependence, so the Turn On Surface Coverage Dependence Tables button adds a table of rate constants that include the effect of the surface coverage at bath-gas conditions for that reaction. ==================================================================================================================================== Surface Reaction # 1 CH(S)+HC(S,R)+H2 Change in gas moles in the reaction = 0.00 Change in surface moles in the reaction = 0.00 Change in bulk moles in the reaction = 0.00 This reaction has 1 species whose surface coverage modify the rate constant Each of these species has three parameters that multiplicatively modify the rate constant as follows: k_prime = k * 10**(Z_k*nu_ki) * Z_k**mu_ki * exp[ - eps_ki*Z_k / RT ] where Z_k = Site Fraction of species k Species = CH(S) nu_ki = 0.1000 mu_ki = 0.0000E+00 eps_ki = -2.5000E-04 (Kcal/mole) This is a reversible surface reaction, having the following types of reactant species: 1.00 gas-phase species 1.00 surface-phase species 0.00 bulk-phase species and the following types of product species: 1.00 gas-phase species 1.00 surface-phase species 0.00 bulk-phase species The reaction rate constant was input via a sticking coefficient in the interpreter input file Motz-Wise Correction factor is used Sticking Coeff = MIN( 2.140 exp( - 7.300 kcal/mole / RT) , 1 ) It can be fit to the following general rate constant form: k (cm**3/mol sec) = 5.3961E+11 T**( 0.6423 ) exp( - 7.180 kcal/mole / RT) The reverse rate constant can be fit to the following form: RD0411-C20-000-001 173 © 2007 Reaction Design
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Chemkin 4.1.1 Contents Table of Con
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Chemkin 4.1.1 Tables List of Tables
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Tutorials Manual 4.1.1 Figures List
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Chemkin 4.1.1 1 1 Introduction The
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Chemkin 4.1.1 2 2 Combustion in Gas
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Chapter 2: Combustion in Gas-phase
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