KINALC: Analysis of Reaction Mechanisms Version 1.3 (1st November, 1996) CKLIB: Chemical Kinetics Library CHEMKIN-II Version 4.9, April 1994 DOUBLE PRECISION The control file: !--------------------------------------------------- ! ! Sample KINALC control file for the analysis of a ! stoichiometric atmospheric H2/air flame ! !--------------------------------------------------- ! ! source of data ! !SENKIN PREMIX !OPPDIF !PSR !SHOCK !EQLIB !RUN1DL ! ! definition of concentration sets ! AT_TEMP 1000. AT_TEMP 1500. AT_TEMP 2000. !TIME 0.01 HEIGHT 9.0 ! ! methods of analysis ! PCAS H2O H2 O2 TPCAS 0.0001 0.2 HSEN H2O H2 O2 T UNC_ANAL H2O O2 T UNC ALL 0.3333 SENS H2O H2 T SENG H2O O2 RALI H2O RIMP TREAC 2. PCAF TPCAF 0.0001 0.1 ROPAD TDLIM 100. ROPAB TBLIMS 3. 10. 100. TROPA 5. ATOMFLOW O H CONNECT H2O LIFETIME QSSAS QSSAG H OH HO2 CSP 1.E-5 ILDM 0.00001 THEDY ! COMMENTS ! ! Uncertainties of the H2/O2 system ! UNC H2+O=>OH+H 0.2 UNC OH+H=>H2+O 0.2 UNC H2+OH=>H2O+H 0.3 UNC H2O+H=>H2+OH 0.2 UNC O2+H+M=>HO2+M 0.5 UNC HO2+M=>O2+H+M 0.5 UNC O2+H+H2O=>HO2+H2O 1.0 UNC HO2+H2O=>O2+H+H2O 1.0 UNC O2+H=>OH+O 0.3 UNC OH+O=>O2+H 0.1 UNC H2O2+H=>HO2+H2 0.3 UNC HO2+H2=>H2O2+H 0.3 UNC H2O2+H=>OH+H2O 0.3 UNC OH+H2O=>H2O2+H 0.3 UNC H2O2+O=>OH+HO2 0.3 UNC OH+HO2=>H2O2+O 0.3 UNC H2O2+OH=>H2O+HO2 0.5 UNC H2O+HO2=>H2O2+OH 0.5 UNC H2O2(+M)=>2OH(+M) 0.5 UNC 2OH(+M)=>H2O2(+M) 0.5 UNC 2H+M=>H2+M 0.5 UNC H2+M=>2H+M 0.5 UNC 2H+H2=>2H2 0.5 UNC 2H2=>2H+H2 0.5 UNC H+O+M=>OH+M 0.7 UNC OH+M=>H+O+M 0.7 UNC H+OH+M=>H2O+M 0.5 UNC H2O+M=>H+OH+M 0.5 UNC H+HO2=>H2+O2 0.3 UNC H2+O2=>H+HO2 0.3 UNC H+HO2=>2OH 0.3 UNC 2OH=>H+HO2 0.3 UNC H+HO2=>H2O+O 0.3 UNC H2O+O=>H+HO2 0.3 UNC 2O+M=>O2+M 0.114 UNC O2+M=>2O+M 0.114 UNC O+HO2=>O2+OH 0.5 UNC O2+OH=>O+HO2 0.5 UNC 2OH=>O+H2O 0.2 UNC O+H2O=>2OH 0.2 UNC OH+HO2=>H2O+O2 0.5 UNC H2O+O2=>OH+HO2 0.5 UNC 2HO2=>H2O2+O2 0.4 UNC H2O2+O2=>2HO2 0.4 UNC REACTION#45 0.15 UNC REACTION#46 0.15 ! END Your requests: The source of concentrations (and possibly sensitivities) is the unformatted save file of PREMIX. Analysis of the mechanism at the following distances (cm) : 1 9.0000E+00 Analysis of the mechanism at the following temperatures (K) : 1 1000.000 2 1500.000 3 2000.000 Principal component analysis of the concentration sensitivity matrix Threshold for eigenvalues : 1.000E-04 Threshold for eigenvectors : 2.000E-01 Species considered in the objective function: H2 O2 H2O List the species to which the concentration of each species listed below has a high heat-of-formation sensitivity towards. H2 O2 H2O T Uncertainty analysis of the species concentrations below, based on local concentration sensitivities H2O O2 T Uncertainty of reactions: 1 H2+O=>OH+H .200 2 OH+H=>H2+O .200 3 H2+OH=>H2O+H .300 4 H2O+H=>H2+OH .200 5 O2+H+M=>HO2+M .500 6 HO2+M=>O2+H+M .500 7 O2+H+H2O=>HO2+H2O 1.000 8 HO2+H2O=>O2+H+H2O 1.000 9 O2+H=>OH+O .300 10 OH+O=>O2+H .100 11 H2O2+H=>HO2+H2 .300 12 HO2+H2=>H2O2+H .300 13 H2O2+H=>OH+H2O .300 14 OH+H2O=>H2O2+H .300 15 H2O2+O=>OH+HO2 .300 16 OH+HO2=>H2O2+O .300 17 H2O2+OH=>H2O+HO2 .500 18 H2O+HO2=>H2O2+OH .500 19 H2O2(+M)=>2OH(+M) .500 20 2OH(+M)=>H2O2(+M) .500 21 2H+M=>H2+M .500 22 H2+M=>2H+M .500 23 2H+H2=>2H2 .500 24 2H2=>2H+H2 .500 25 H+O+M=>OH+M .700 26 OH+M=>H+O+M .700 27 H+OH+M=>H2O+M .500 28 H2O+M=>H+OH+M .500 29 H+HO2=>H2+O2 .300 30 H2+O2=>H+HO2 .300 31 H+HO2=>2OH .300 32 2OH=>H+HO2 .300 33 H+HO2=>H2O+O .300 34 H2O+O=>H+HO2 .300 35 2O+M=>O2+M .114 36 O2+M=>2O+M .114 37 O+HO2=>O2+OH .500 38 O2+OH=>O+HO2 .500 39 2OH=>O+H2O .200 40 O+H2O=>2OH .200 41 OH+HO2=>H2O+O2 .500 42 H2O+O2=>OH+HO2 .500 43 2HO2=>H2O2+O2 .400 44 H2O2+O2=>2HO2 .400 45 2HO2=>H2O2+O2 .150 46 H2O2+O2=>2HO2 .150 List the reactions to which the concentration of each species listed below has a high sensitivity towards. H2 H2O T List the reactions to which the concentration of the group of species listed below has a high sensitivity towards. O2 H2O Search for rate limiting steps of the production rates of the following species: H2O Assessment of the importance of reactions Threshold value for importance : 2.000E+00 Principal component analysis of matrix F Threshold for eigenvalues : 1.000E-04 Threshold for eigenvectors : 1.000E-01 Rate-of-production analysis - detailed printout Threshold value for importance : 5.000E+00 Control number for printing of detailed ROPA : 1.000E+02 Rate-of-production analysis - brief printout Threshold value for importance : 5.000E+00 Control numbers for printing of brief ROPA : 3.0 10.0 100.0 , respectively. Fluxes will be calculated for elements H O Kinetic connections of each species to the following group of species is assessed: H2O Lifetime of species Calculation of the error of single QSSA species Calculation of the error of the following group of QSSA species H OH HO2 Computational Singular Perturbation analysis The limiting time scale is 1.000E-05 s Intrinsic Low Dimensional Manifolds The limiting time scale is 1.000E-05 s Thermodynamic properties The results will be commented (at the first reaction time only) The mechanism contains 10 species 46 irreversible reactions Working Space Requirements Provided Required Integer 45000 4429 Real 210000 5101 Character 300 15 ******************************************************************************* ------------ HEIGHT = 2.0793 cm ---------- temperature = 1000.00 K pressure = 1.000 atm Mass fractions : H2 1.39549E-02 O2 1.69658E-01 H2O 6.77875E-02 H2O2 1.22247E-04 H 6.65958E-04 O 1.53335E-03 OH 1.30749E-03 HO2 1.00407E-04 N2 7.44870E-01 AR 1.41414E-13 Concentrations (mole/cm**3) : H2 1.94311E-06 O2 1.48829E-06 H2O 1.05622E-06 H2O2 1.00883E-09 H 1.85459E-07 O 2.69020E-08 OH 2.15799E-08 HO2 8.53900E-10 N2 7.46384E-06 AR 9.93674E-19 Molar production rates (mole/(cm**3 * sec)) : H2 -5.71955E-02 O2 -2.83578E-02 H2O 5.72929E-02 H2O2 -7.11122E-05 H 1.12971E-03 O 9.17990E-04 OH -1.01148E-03 HO2 -1.70836E-04 N2 0.00000E+00 AR 0.00000E+00 ******************************************************************************* ------------ HEIGHT = 2.0933 cm ---------- temperature = 1500.00 K pressure = 1.000 atm Mass fractions : H2 5.02458E-03 O2 6.71181E-02 H2O 1.68827E-01 H2O2 3.37154E-04 H 1.65805E-03 O 5.69725E-03 OH 5.79875E-03 HO2 2.22561E-05 N2 7.45517E-01 AR 6.71332E-14 Concentrations (mole/cm**3) : H2 4.71748E-07 O2 3.97003E-07 H2O 1.77373E-06 H2O2 1.87607E-09 H 3.11342E-07 O 6.73984E-08 OH 6.45335E-08 HO2 1.27624E-10 N2 5.03709E-06 AR 3.18075E-19 Molar production rates (mole/(cm**3 * sec)) : H2 -8.57855E-02 O2 -3.77865E-02 H2O 6.80180E-02 H2O2 1.29767E-04 H 3.09755E-02 O 3.01389E-03 OH 4.31836E-03 HO2 -1.83633E-05 N2 0.00000E+00 AR 0.00000E+00 ******************************************************************************* ------------ HEIGHT = 2.1690 cm ---------- temperature = 2000.00 K pressure = 1.000 atm Mass fractions : H2 2.86756E-03 O2 2.84930E-02 H2O 2.08845E-01 H2O2 4.68733E-05 H 7.20136E-04 O 3.30767E-03 OH 9.90427E-03 HO2 5.76837E-06 N2 7.45809E-01 AR 7.15337E-14 Concentrations (mole/cm**3) : H2 2.06211E-07 O2 1.29087E-07 H2O 1.68058E-06 H2O2 1.99772E-10 H 1.03572E-07 O 2.99706E-08 OH 8.44232E-08 HO2 2.53354E-11 N2 3.85957E-06 AR 2.59593E-19 Molar production rates (mole/(cm**3 * sec)) : H2 -3.35842E-04 O2 -6.74348E-04 H2O 1.06943E-03 H2O2 -7.00803E-05 H -2.11610E-03 O -3.69315E-04 OH 7.89421E-04 HO2 -3.40516E-07 N2 0.00000E+00 AR 0.00000E+00 ******************************************************************************* ------------ HEIGHT = 9.0000 cm ---------- temperature = 2361.20 K pressure = 1.000 atm Mass fractions : H2 8.89747E-04 O2 1.16508E-02 H2O 2.36461E-01 H2O2 1.67247E-06 H 5.48538E-05 O 3.65271E-04 OH 4.87879E-03 HO2 2.53940E-06 N2 7.45695E-01 AR 6.76229E-14 Concentrations (mole/cm**3) : H2 5.56783E-08 O2 4.59323E-08 H2O 1.65582E-06 H2O2 6.20280E-12 H 6.86526E-09 O 2.88011E-09 OH 3.61887E-08 HO2 9.70567E-12 N2 3.35809E-06 AR 2.13548E-19 Molar production rates (mole/(cm**3 * sec)) : H2 -8.38072E-08 O2 -3.34867E-08 H2O 1.17107E-07 H2O2 3.43705E-10 H -3.02338E-08 O -1.37192E-08 OH -3.70037E-08 HO2 -4.89156E-11 N2 0.00000E+00 AR 0.00000E+00 === PCAS =================================== Principal component analysis of the concentration sensitivity matrix : The following species are considered in the objective function: H2 O2 H2O No 1 eigenvalue : 3.31909E+00 eigenvector : 1 -5.34654E-01 3 H2+OH=>H2O+H 2 -5.14073E-01 9 O2+H=>OH+O 3 4.10696E-01 4 H2O+H=>H2+OH 4 3.56813E-01 10 OH+O=>O2+H 5 -2.44731E-01 1 H2+O=>OH+H 6 -1.75208E-01 5 O2+H+M=>HO2+M 7 1.50539E-01 2 OH+H=>H2+O 8 -1.05262E-01 40 O+H2O=>2OH 9 1.04355E-01 39 2OH=>O+H2O 10 -8.76936E-02 27 H+OH+M=>H2O+M 11 -7.85218E-02 7 O2+H+H2O=>HO2+H2O 12 5.46881E-02 28 H2O+M=>H+OH+M 13 -2.02968E-02 25 H+O+M=>OH+M No 2 eigenvalue : 4.14709E-01 eigenvector : 1 5.50306E-01 4 H2O+H=>H2+OH 2 4.33321E-01 9 O2+H=>OH+O 3 4.09091E-01 5 O2+H+M=>HO2+M 4 3.27321E-01 1 H2+O=>OH+H 5 -2.45411E-01 40 O+H2O=>2OH 6 2.31974E-01 39 2OH=>O+H2O 7 -2.18609E-01 27 H+OH+M=>H2O+M 8 1.90057E-01 28 H2O+M=>H+OH+M 9 -9.42832E-02 3 H2+OH=>H2O+H 10 7.55458E-02 7 O2+H+H2O=>HO2+H2O 11 -7.06247E-02 29 H+HO2=>H2+O2 12 5.74072E-02 10 OH+O=>O2+H 13 5.29013E-02 8 HO2+H2O=>O2+H+H2O 14 -4.05001E-02 20 2OH(+M)=>H2O2(+M) 15 3.92540E-02 42 H2O+O2=>OH+HO2 16 3.88518E-02 19 H2O2(+M)=>2OH(+M) 17 -3.79091E-02 41 OH+HO2=>H2O+O2 18 3.36091E-02 31 H+HO2=>2OH 19 2.96645E-02 6 HO2+M=>O2+H+M 20 2.63207E-02 32 2OH=>H+HO2 21 -2.48336E-02 21 2H+M=>H2+M 22 -2.44242E-02 25 H+O+M=>OH+M 23 -2.14839E-02 17 H2O2+OH=>H2O+HO2 No 3 eigenvalue : 5.26301E-02 eigenvector : 1 4.49341E-01 2 OH+H=>H2+O 2 4.32551E-01 5 O2+H+M=>HO2+M 3 -4.05025E-01 28 H2O+M=>H+OH+M 4 -2.66104E-01 39 2OH=>O+H2O 5 2.62257E-01 10 OH+O=>O2+H 6 2.38906E-01 40 O+H2O=>2OH 7 2.29382E-01 31 H+HO2=>2OH 8 -2.16104E-01 1 H2+O=>OH+H 9 2.09615E-01 3 H2+OH=>H2O+H 10 1.54103E-01 4 H2O+H=>H2+OH 11 -1.11912E-01 8 HO2+H2O=>O2+H+H2O 12 -1.01813E-01 20 2OH(+M)=>H2O2(+M) 13 -1.01709E-01 29 H+HO2=>H2+O2 14 -9.96173E-02 25 H+O+M=>OH+M 15 8.82879E-02 7 O2+H+H2O=>HO2+H2O 16 -8.36499E-02 42 H2O+O2=>OH+HO2 17 -7.70832E-02 21 2H+M=>H2+M 18 6.59839E-02 19 H2O2(+M)=>2OH(+M) 19 -6.25765E-02 6 HO2+M=>O2+H+M 20 -5.60271E-02 32 2OH=>H+HO2 21 4.49446E-02 27 H+OH+M=>H2O+M 22 -4.48732E-02 13 H2O2+H=>OH+H2O 23 4.42116E-02 41 OH+HO2=>H2O+O2 24 -3.48425E-02 26 OH+M=>H+O+M No 4 eigenvalue : 3.35836E-02 eigenvector : 1 6.69012E-01 5 O2+H+M=>HO2+M 2 -3.61514E-01 9 O2+H=>OH+O 3 -3.41143E-01 4 H2O+H=>H2+OH 4 2.19500E-01 27 H+OH+M=>H2O+M 5 -2.09372E-01 2 OH+H=>H2+O 6 1.91497E-01 10 OH+O=>O2+H 7 -1.87899E-01 31 H+HO2=>2OH 8 1.84376E-01 7 O2+H+H2O=>HO2+H2O 9 1.77432E-01 39 2OH=>O+H2O 10 -1.53744E-01 40 O+H2O=>2OH 11 9.55114E-02 20 2OH(+M)=>H2O2(+M) 12 9.10728E-02 25 H+O+M=>OH+M 13 -9.07817E-02 3 H2+OH=>H2O+H 14 7.14938E-02 29 H+HO2=>H2+O2 15 6.84575E-02 41 OH+HO2=>H2O+O2 16 6.66822E-02 21 2H+M=>H2+M 17 6.06764E-02 1 H2+O=>OH+H 18 -5.77803E-02 19 H2O2(+M)=>2OH(+M) 19 5.35762E-02 28 H2O+M=>H+OH+M 20 3.53273E-02 13 H2O2+H=>OH+H2O 21 2.06318E-02 17 H2O2+OH=>H2O+HO2 No 5 eigenvalue : 1.28469E-02 eigenvector : 1 -5.41571E-01 3 H2+OH=>H2O+H 2 -4.39244E-01 10 OH+O=>O2+H 3 -3.67408E-01 1 H2+O=>OH+H 4 3.53095E-01 9 O2+H=>OH+O 5 3.42096E-01 27 H+OH+M=>H2O+M 6 1.42310E-01 7 O2+H+H2O=>HO2+H2O 7 -1.40418E-01 28 H2O+M=>H+OH+M 8 1.27219E-01 2 OH+H=>H2+O 9 1.19296E-01 20 2OH(+M)=>H2O2(+M) 10 -1.12190E-01 31 H+HO2=>2OH 11 1.12174E-01 5 O2+H+M=>HO2+M 12 1.02927E-01 25 H+O+M=>OH+M 13 8.56949E-02 29 H+HO2=>H2+O2 14 8.00134E-02 21 2H+M=>H2+M 15 7.01203E-02 41 OH+HO2=>H2O+O2 16 -6.85595E-02 19 H2O2(+M)=>2OH(+M) 17 4.30079E-02 4 H2O+H=>H2+OH 18 -3.85502E-02 8 HO2+H2O=>O2+H+H2O 19 -3.02130E-02 42 H2O+O2=>OH+HO2 20 2.68678E-02 17 H2O2+OH=>H2O+HO2 21 2.68364E-02 13 H2O2+H=>OH+H2O 22 2.46266E-02 40 O+H2O=>2OH 23 -2.16389E-02 6 HO2+M=>O2+H+M No 6 eigenvalue : 6.47522E-03 eigenvector : 1 -5.45737E-01 31 H+HO2=>2OH 2 4.13952E-01 10 OH+O=>O2+H 3 3.56867E-01 29 H+HO2=>H2+O2 4 -3.13402E-01 28 H2O+M=>H+OH+M 5 2.58465E-01 41 OH+HO2=>H2O+O2 6 2.52179E-01 9 O2+H=>OH+O 7 -2.33258E-01 5 O2+H+M=>HO2+M 8 1.77746E-01 1 H2+O=>OH+H 9 1.30961E-01 39 2OH=>O+H2O 10 1.26594E-01 27 H+OH+M=>H2O+M 11 1.03983E-01 2 OH+H=>H2+O 12 9.68840E-02 19 H2O2(+M)=>2OH(+M) 13 -8.57048E-02 8 HO2+H2O=>O2+H+H2O 14 -6.72513E-02 40 O+H2O=>2OH 15 -6.57649E-02 42 H2O+O2=>OH+HO2 16 5.48606E-02 7 O2+H+H2O=>HO2+H2O 17 5.31904E-02 33 H+HO2=>H2O+O 18 -5.26212E-02 13 H2O2+H=>OH+H2O 19 -4.78343E-02 6 HO2+M=>O2+H+M 20 4.30665E-02 3 H2+OH=>H2O+H 21 -4.22360E-02 32 2OH=>H+HO2 22 -3.13433E-02 17 H2O2+OH=>H2O+HO2 23 -2.98017E-02 20 2OH(+M)=>H2O2(+M) 24 -2.93545E-02 25 H+O+M=>OH+M 25 -2.69382E-02 26 OH+M=>H+O+M 26 2.43052E-02 37 O+HO2=>O2+OH No 7 eigenvalue : 9.61640E-04 eigenvector : 1 5.42209E-01 1 H2+O=>OH+H 2 3.99304E-01 4 H2O+H=>H2+OH 3 -3.45488E-01 9 O2+H=>OH+O 4 -3.25915E-01 10 OH+O=>O2+H 5 2.79997E-01 40 O+H2O=>2OH 6 -2.59478E-01 39 2OH=>O+H2O 7 2.20246E-01 27 H+OH+M=>H2O+M 8 -2.13602E-01 28 H2O+M=>H+OH+M 9 -1.50016E-01 2 OH+H=>H2+O 10 1.20536E-01 41 OH+HO2=>H2O+O2 11 -1.10839E-01 31 H+HO2=>2OH 12 -7.73860E-02 19 H2O2(+M)=>2OH(+M) 13 7.25336E-02 13 H2O2+H=>OH+H2O 14 6.01723E-02 29 H+HO2=>H2+O2 15 -5.86177E-02 8 HO2+H2O=>O2+H+H2O 16 -4.91276E-02 7 O2+H+H2O=>HO2+H2O 17 -4.59533E-02 3 H2+OH=>H2O+H 18 -4.40337E-02 42 H2O+O2=>OH+HO2 19 3.82442E-02 17 H2O2+OH=>H2O+HO2 20 3.55635E-02 25 H+O+M=>OH+M 21 3.47622E-02 5 O2+H+M=>HO2+M 22 -3.27365E-02 6 HO2+M=>O2+H+M 23 -2.95947E-02 32 2OH=>H+HO2 No 8 eigenvalue : 3.94218E-04 eigenvector : 1 -4.72954E-01 40 O+H2O=>2OH 2 4.60750E-01 39 2OH=>O+H2O 3 3.67698E-01 27 H+OH+M=>H2O+M 4 -3.34728E-01 28 H2O+M=>H+OH+M 5 3.22980E-01 3 H2+OH=>H2O+H 6 2.70709E-01 31 H+HO2=>2OH 7 1.82432E-01 4 H2O+H=>H2+OH 8 -1.51608E-01 10 OH+O=>O2+H 9 -1.39030E-01 9 O2+H=>OH+O 10 -1.37860E-01 5 O2+H+M=>HO2+M 11 -9.04949E-02 8 HO2+H2O=>O2+H+H2O 12 -8.48327E-02 19 H2O2(+M)=>2OH(+M) 13 -7.42514E-02 42 H2O+O2=>OH+HO2 14 -6.95385E-02 41 OH+HO2=>H2O+O2 15 -6.22435E-02 1 H2+O=>OH+H 16 -5.62341E-02 29 H+HO2=>H2+O2 17 -5.07247E-02 6 HO2+M=>O2+H+M 18 4.32474E-02 17 H2O2+OH=>H2O+HO2 19 -4.09063E-02 32 2OH=>H+HO2 20 3.85191E-02 20 2OH(+M)=>H2O2(+M) 21 3.82066E-02 25 H+O+M=>OH+M 22 3.39207E-02 13 H2O2+H=>OH+H2O 23 -2.86981E-02 26 OH+M=>H+O+M No 9 eigenvalue : 1.97344E-04 eigenvector : 1 4.05936E-01 27 H+OH+M=>H2O+M 2 3.64586E-01 7 O2+H+H2O=>HO2+H2O 3 3.63407E-01 28 H2O+M=>H+OH+M 4 3.47095E-01 25 H+O+M=>OH+M 5 2.94775E-01 10 OH+O=>O2+H 6 2.51225E-01 20 2OH(+M)=>H2O2(+M) 7 2.36002E-01 21 2H+M=>H2+M 8 1.83610E-01 3 H2+OH=>H2O+H 9 -1.74367E-01 5 O2+H+M=>HO2+M 10 1.70751E-01 4 H2O+H=>H2+OH 11 1.62803E-01 2 OH+H=>H2+O 12 -1.58017E-01 39 2OH=>O+H2O 13 -1.27873E-01 19 H2O2(+M)=>2OH(+M) 14 1.23945E-01 40 O+H2O=>2OH 15 -1.23675E-01 41 OH+HO2=>H2O+O2 16 1.10954E-01 13 H2O2+H=>OH+H2O 17 9.74951E-02 8 HO2+H2O=>O2+H+H2O 18 7.94785E-02 42 H2O+O2=>OH+HO2 19 7.09922E-02 9 O2+H=>OH+O 20 6.50124E-02 31 H+HO2=>2OH 21 5.43611E-02 6 HO2+M=>O2+H+M 22 5.43552E-02 17 H2O2+OH=>H2O+HO2 23 4.92879E-02 1 H2+O=>OH+H 24 4.57105E-02 32 2OH=>H+HO2 25 -4.06035E-02 29 H+HO2=>H2+O2 26 3.11606E-02 26 OH+M=>H+O+M 27 -2.79232E-02 33 H+HO2=>H2O+O No 10 eigenvalue : 2.01584E-05 eigenvector : 1 -3.92396E-01 29 H+HO2=>H2+O2 2 -3.49250E-01 3 H2+OH=>H2O+H 3 3.35228E-01 10 OH+O=>O2+H 4 3.04141E-01 1 H2+O=>OH+H 5 2.86080E-01 31 H+HO2=>2OH 6 -2.84633E-01 7 O2+H+H2O=>HO2+H2O 7 2.80668E-01 27 H+OH+M=>H2O+M 8 -2.57657E-01 19 H2O2(+M)=>2OH(+M) 9 -2.35247E-01 4 H2O+H=>H2+OH 10 2.27155E-01 9 O2+H=>OH+O 11 -1.70171E-01 21 2H+M=>H2+M 12 -1.25295E-01 37 O+HO2=>O2+OH 13 -1.06001E-01 28 H2O+M=>H+OH+M 14 -1.00535E-01 25 H+O+M=>OH+M 15 8.86118E-02 17 H2O2+OH=>H2O+HO2 16 8.14993E-02 41 OH+HO2=>H2O+O2 17 -7.98347E-02 5 O2+H+M=>HO2+M 18 -7.42922E-02 2 OH+H=>H2+O 19 6.67631E-02 20 2OH(+M)=>H2O2(+M) 20 5.89364E-02 33 H+HO2=>H2O+O 21 -3.20458E-02 8 HO2+H2O=>O2+H+H2O 22 -2.42761E-02 23 2H+H2=>2H2 23 2.05290E-02 13 H2O2+H=>OH+H2O 24 -2.04527E-02 42 H2O+O2=>OH+HO2 No 11 eigenvalue : 2.90558E-06 eigenvector : 1 -5.81750E-01 7 O2+H+H2O=>HO2+H2O 2 -3.10240E-01 19 H2O2(+M)=>2OH(+M) 3 2.97038E-01 27 H+OH+M=>H2O+M 4 2.86949E-01 28 H2O+M=>H+OH+M 5 -2.56861E-01 1 H2+O=>OH+H 6 2.26455E-01 3 H2+OH=>H2O+H 7 -2.22137E-01 31 H+HO2=>2OH 8 2.11218E-01 29 H+HO2=>H2+O2 9 -2.09432E-01 21 2H+M=>H2+M 10 1.77753E-01 4 H2O+H=>H2+OH 11 1.69219E-01 5 O2+H+M=>HO2+M 12 -1.52097E-01 25 H+O+M=>OH+M 13 1.08965E-01 17 H2O2+OH=>H2O+HO2 14 -8.36607E-02 20 2OH(+M)=>H2O2(+M) 15 7.47671E-02 8 HO2+H2O=>O2+H+H2O 16 7.24610E-02 37 O+HO2=>O2+OH 17 -6.65504E-02 33 H+HO2=>H2O+O 18 6.54406E-02 42 H2O+O2=>OH+HO2 19 6.17844E-02 9 O2+H=>OH+O 20 -5.46777E-02 41 OH+HO2=>H2O+O2 21 4.70199E-02 13 H2O2+H=>OH+H2O 22 4.55460E-02 40 O+H2O=>2OH 23 -4.45989E-02 39 2OH=>O+H2O 24 4.14607E-02 6 HO2+M=>O2+H+M 25 3.34077E-02 10 OH+O=>O2+H 26 3.13367E-02 32 2OH=>H+HO2 27 2.45169E-02 26 OH+M=>H+O+M No 12 eigenvalue : 5.16210E-07 eigenvector : 1 -5.53473E-01 33 H+HO2=>H2O+O 2 -4.48154E-01 20 2OH(+M)=>H2O2(+M) 3 3.74402E-01 37 O+HO2=>O2+OH 4 2.96489E-01 31 H+HO2=>2OH 5 2.79366E-01 29 H+HO2=>H2+O2 6 -2.10006E-01 39 2OH=>O+H2O 7 -1.90136E-01 40 O+H2O=>2OH 8 1.49311E-01 7 O2+H+H2O=>HO2+H2O 9 -1.31701E-01 3 H2+OH=>H2O+H 10 1.25712E-01 27 H+OH+M=>H2O+M 11 1.20860E-01 41 OH+HO2=>H2O+O2 12 -1.03088E-01 2 OH+H=>H2+O 13 8.25801E-02 1 H2+O=>OH+H 14 -6.70427E-02 4 H2O+H=>H2+OH 15 6.27096E-02 10 OH+O=>O2+H 16 5.76687E-02 17 H2O2+OH=>H2O+HO2 17 4.04284E-02 28 H2O+M=>H+OH+M 18 3.97534E-02 9 O2+H=>OH+O 19 -3.75884E-02 5 O2+H+M=>HO2+M 20 -3.12589E-02 25 H+O+M=>OH+M 21 2.16346E-02 11 H2O2+H=>HO2+H2 Summary of the PCA results : Threshold value for eigenvalues : 1.00000E-04 Threshold value for eigenvectors : .20000 1 H2+O=>OH+H 3 6 2 OH+H=>H2+O 2 3 3 H2+OH=>H2O+H 2 3 5 4 H2O+H=>H2+OH 3 5 O2+H+M=>HO2+M 1 2 3 4 6 HO2+M=>O2+H+M 1 2 9 7 O2+H+H2O=>HO2+H2O 2 3 8 HO2+H2O=>O2+H+H2O 1 8 9 O2+H=>OH+O 2 10 OH+O=>O2+H 7 11 H2O2+H=>HO2+H2 1 12 HO2+H2=>H2O2+H 3 13 H2O2+H=>OH+H2O 3 8 14 OH+H2O=>H2O2+H 3 5 15 H2O2+O=>OH+HO2 3 16 OH+HO2=>H2O2+O 4 17 H2O2+OH=>H2O+HO2 8 9 18 H2O+HO2=>H2O2+OH 3 19 H2O2(+M)=>2OH(+M) 8 20 2OH(+M)=>H2O2(+M) 2 21 2H+M=>H2+M 7 22 H2+M=>2H+M 1 23 2H+H2=>2H2 6 24 2H2=>2H+H2 25 H+O+M=>OH+M 5 26 OH+M=>H+O+M 27 H+OH+M=>H2O+M 1 4 28 H2O+M=>H+OH+M 1 9 29 H+HO2=>H2+O2 1 3 30 H2+O2=>H+HO2 1 5 8 31 H+HO2=>2OH 1 2 32 2OH=>H+HO2 7 33 H+HO2=>H2O+O 1 34 H2O+O=>H+HO2 6 35 2O+M=>O2+M 36 O2+M=>2O+M 5 37 O+HO2=>O2+OH 38 O2+OH=>O+HO2 4 39 2OH=>O+H2O 9 40 O+H2O=>2OH 3 41 OH+HO2=>H2O+O2 8 42 H2O+O2=>OH+HO2 2 43 2HO2=>H2O2+O2 4 7 44 H2O2+O2=>2HO2 1 45 2HO2=>H2O2+O2 3 6 46 H2O2+O2=>2HO2 2 The numbers after the reactions show which reaction groups (revealed by the eigenvalue-eigenvector analysis) the reaction is a member of. The principal component analysis of the concentration sensitivity matrix can be used for three purposes: - Interpretation of the sensitivity results If the important species are used in the objective function, the PCA will reveal which parameters or parameter combinations have to be known more accurately for a better description of the concentration of the important species. - Aid for parameter estimation The measured concentrations have to appear in the objective function and the PCA tells you which parameters or parameter combinations can be determined from an experiment. This method can be used for experimental design varying the experimental conditions in computer experiments. - Mechanism reduction If all species appear in the objective function, the PCA results can be used for mechanism reduction. You may want to get rid of the redundant species first using option CONNECT. For more info see the comments at option CONNECT. For the description and applications of the PCA see the following article: Vajda et al., Int.J.Chem.Kinet.,17,55-81(1985) ******************************************************************************* ------------ HEIGHT = 2.0793 cm ---------- temperature = 1000.00 K pressure = 1.000 atm Mass fractions : H2 1.39549E-02 O2 1.69658E-01 H2O 6.77875E-02 H2O2 1.22247E-04 H 6.65958E-04 O 1.53335E-03 OH 1.30749E-03 HO2 1.00407E-04 N2 7.44870E-01 AR 1.41414E-13 Concentrations (mole/cm**3) : H2 1.94311E-06 O2 1.48829E-06 H2O 1.05622E-06 H2O2 1.00883E-09 H 1.85459E-07 O 2.69020E-08 OH 2.15799E-08 HO2 8.53900E-10 N2 7.46384E-06 AR 9.93674E-19 Molar production rates (mole/(cm**3 * sec)) : H2 -5.71955E-02 O2 -2.83578E-02 H2O 5.72929E-02 H2O2 -7.11122E-05 H 1.12971E-03 O 9.17990E-04 OH -1.01148E-03 HO2 -1.70836E-04 N2 0.00000E+00 AR 0.00000E+00 === HSEN =================================== Heat of formation sensitivities Velocity of the flame is 216.45 cm/s Heat-of-formation sensitivities of the flame velocity (normalized values) 1 1.397E+00 H2O 2 -4.781E-02 H2 3 -3.932E-02 O 4 -2.472E-02 O2 5 -1.272E-02 H 6 -4.289E-03 OH Heat-of-formation sensitivities of the concentration of H2 (normalized values) 1 1.654E-01 H 2 -1.572E-02 H2O 3 8.829E-03 O 4 3.705E-03 H2 5 5.892E-04 H2O2 6 2.276E-04 OH 7 1.964E-04 O2 Heat-of-formation sensitivities of the concentration of O2 (normalized values) 1 -2.822E-01 H2O 2 9.206E-02 H 3 1.208E-02 O 4 1.135E-02 H2 5 4.904E-03 O2 6 9.094E-04 OH Heat-of-formation sensitivities of the concentration of H2O (normalized values) 1 -2.692E-01 H 2 2.527E-01 H2O 3 -2.001E-02 O 4 -1.372E-02 H2 5 -4.269E-03 O2 6 -9.809E-04 OH 7 -8.844E-04 H2O2 Heat-of-formation sensitivities of the calculated temperature (normalized values) 1 6.451E-01 H2O 2 -1.017E-01 H 3 -2.380E-02 H2 4 -2.157E-02 O 5 -1.118E-02 O2 6 -1.675E-03 OH Here the sensitivities of the concentrations of species on the heat of formation of species are listed. In fact, rows of the normalized heat of formation sensitivity matrix are printed out in descending order. Listing is ceased after 3 orders of magnitude === UNCAN ================================== Uncertainty analysis based on local sensitivities (i) Warnatz type uncertainty indices Flame velocity uncertainties: 1 9.45900E-02 3 H2+OH=>H2O+H 2 5.75495E-02 9 O2+H=>OH+O 3 3.11786E-02 1 H2+O=>OH+H 4 3.10048E-02 31 H+HO2=>2OH 5 2.64913E-02 27 H+OH+M=>H2O+M 6 1.78185E-02 29 H+HO2=>H2+O2 7 1.67812E-02 41 OH+HO2=>H2O+O2 8 1.33226E-02 25 H+O+M=>OH+M 9 1.27157E-02 20 2OH(+M)=>H2O2(+M) 10 1.22404E-02 4 H2O+H=>H2+OH 11 1.15926E-02 7 O2+H+H2O=>HO2+H2O 12 1.02431E-02 21 2H+M=>H2+M 13 7.74748E-03 2 OH+H=>H2+O 14 7.52904E-03 10 OH+O=>O2+H 15 4.63229E-03 19 H2O2(+M)=>2OH(+M) 16 2.64812E-03 39 2OH=>O+H2O 17 2.11429E-03 33 H+HO2=>H2O+O 18 2.09876E-03 5 O2+H+M=>HO2+M 19 1.46600E-03 17 H2O2+OH=>H2O+HO2 20 1.37095E-03 13 H2O2+H=>OH+H2O 21 1.14117E-03 37 O+HO2=>O2+OH 22 7.44916E-04 23 2H+H2=>2H2 23 4.08426E-04 11 H2O2+H=>HO2+H2 Uncertainty indices of reactions with respect to the concentration of H2O 1 1.23299E-01 5 O2+H+M=>HO2+M 2 7.30439E-02 9 O2+H=>OH+O 3 6.11225E-02 7 O2+H+H2O=>HO2+H2O 4 5.87208E-02 3 H2+OH=>H2O+H 5 2.81041E-02 1 H2+O=>OH+H 6 1.45988E-02 31 H+HO2=>2OH 7 1.22055E-02 29 H+HO2=>H2+O2 8 9.71789E-03 10 OH+O=>O2+H 9 7.18248E-03 4 H2O+H=>H2+OH 10 5.95763E-03 2 OH+H=>H2+O 11 3.85432E-03 20 2OH(+M)=>H2O2(+M) 12 3.24373E-03 21 2H+M=>H2+M 13 3.11316E-03 37 O+HO2=>O2+OH 14 3.05299E-03 27 H+OH+M=>H2O+M 15 2.98874E-03 41 OH+HO2=>H2O+O2 16 2.02208E-03 39 2OH=>O+H2O 17 1.85462E-03 19 H2O2(+M)=>2OH(+M) 18 1.10397E-03 25 H+O+M=>OH+M 19 6.24181E-04 33 H+HO2=>H2O+O 20 6.11900E-04 40 O+H2O=>2OH 21 5.97946E-04 17 H2O2+OH=>H2O+HO2 22 1.87345E-04 11 H2O2+H=>HO2+H2 23 1.62728E-04 23 2H+H2=>2H2 24 1.47184E-04 13 H2O2+H=>OH+H2O Uncertainty indices of reactions with respect to the concentration of O2 1 4.18596E-02 5 O2+H+M=>HO2+M 2 2.90011E-02 9 O2+H=>OH+O 3 2.79018E-02 3 H2+OH=>H2O+H 4 1.68038E-02 7 O2+H+H2O=>HO2+H2O 5 1.14330E-02 1 H2+O=>OH+H 6 8.96946E-03 31 H+HO2=>2OH 7 6.64681E-03 29 H+HO2=>H2+O2 8 5.90532E-03 27 H+OH+M=>H2O+M 9 3.65952E-03 10 OH+O=>O2+H 10 3.49199E-03 25 H+O+M=>OH+M 11 3.36272E-03 20 2OH(+M)=>H2O2(+M) 12 3.31569E-03 4 H2O+H=>H2+OH 13 3.27814E-03 41 OH+HO2=>H2O+O2 14 2.96182E-03 21 2H+M=>H2+M 15 2.35698E-03 2 OH+H=>H2+O 16 1.47619E-03 19 H2O2(+M)=>2OH(+M) 17 1.46987E-03 37 O+HO2=>O2+OH 18 7.41510E-04 39 2OH=>O+H2O 19 5.39938E-04 17 H2O2+OH=>H2O+HO2 20 4.61784E-04 13 H2O2+H=>OH+H2O 21 3.00053E-04 33 H+HO2=>H2O+O 22 1.80849E-04 23 2H+H2=>2H2 23 1.41731E-04 11 H2O2+H=>HO2+H2 Uncertainty indices of reactions with respect to the calculated temperature 1 6.67053E-02 5 O2+H+M=>HO2+M 2 3.17062E-02 7 O2+H+H2O=>HO2+H2O 3 2.47459E-02 9 O2+H=>OH+O 4 2.31031E-02 3 H2+OH=>H2O+H 5 1.22597E-02 1 H2+O=>OH+H 6 4.99807E-03 4 H2O+H=>H2+OH 7 3.26232E-03 2 OH+H=>H2+O 8 3.14557E-03 10 OH+O=>O2+H 9 3.07616E-03 29 H+HO2=>H2+O2 10 2.99025E-03 31 H+HO2=>2OH 11 2.46105E-03 20 2OH(+M)=>H2O2(+M) 12 1.68168E-03 19 H2O2(+M)=>2OH(+M) 13 1.40889E-03 21 2H+M=>H2+M 14 1.17669E-03 25 H+O+M=>OH+M 15 8.91475E-04 37 O+HO2=>O2+OH 16 7.30724E-04 27 H+OH+M=>H2O+M 17 6.00152E-04 39 2OH=>O+H2O 18 5.36540E-04 17 H2O2+OH=>H2O+HO2 19 4.32511E-04 13 H2O2+H=>OH+H2O 20 3.16065E-04 33 H+HO2=>H2O+O 21 2.08181E-04 41 OH+HO2=>H2O+O2 22 1.36682E-04 11 H2O2+H=>HO2+H2 23 1.17139E-04 40 O+H2O=>2OH Warnatz has recommended the application of a combined sensitivity/uncertainty index, which is defined as the product of the normed sensitivity and the logarithm of an uncertainty factor k_max/k For more info see p.560 in: Warnatz J. Proc. 24th Symposium on Combustion, pp.553-579(1992) ------------------------------------------------ (ii) Calculation of the variance of the solution Flame velocity uncertainties: Flame velocity : 216.447 cm/s Variance of flame velocity : 21.263 cm/s Square of variance (sigma**2) : 4.521E+02 Contribution of reactions to the sigma**2 : 1 2.46934E+02 54.62 % 3 H2+OH=>H2O+H 2 9.14056E+01 20.22 % 9 O2+H=>OH+O 3 2.68290E+01 5.93 % 1 H2+O=>OH+H 4 2.65307E+01 5.87 % 31 H+HO2=>2OH 5 1.93686E+01 4.28 % 27 H+OH+M=>H2O+M 6 8.76263E+00 1.94 % 29 H+HO2=>H2+O2 7 7.77211E+00 1.72 % 41 OH+HO2=>H2O+O2 8 4.89857E+00 1.08 % 25 H+O+M=>OH+M 9 4.46244E+00 .99 % 20 2OH(+M)=>H2O2(+M) 10 4.13508E+00 .91 % 4 H2O+H=>H2+OH 11 3.70896E+00 .82 % 7 O2+H+H2O=>HO2+H2O 12 2.89571E+00 .64 % 21 2H+M=>H2+M 13 1.65658E+00 .37 % 2 OH+H=>H2+O 14 1.56448E+00 .35 % 10 OH+O=>O2+H 15 5.92217E-01 .13 % 19 H2O2(+M)=>2OH(+M) H2O Concentration : 1.056E-06 mole/cm3 Variance of the concentration : 1.383E-07 mole/cm3 Square of variance (sigma**2) : 1.914E-14 Contribution of reactions to the sigma**2 : 1 9.99119E-15 52.21 % 5 O2+H+M=>HO2+M 2 3.50644E-15 18.32 % 9 O2+H=>OH+O 3 2.45527E-15 12.83 % 7 O2+H+H2O=>HO2+H2O 4 2.26612E-15 11.84 % 3 H2+OH=>H2O+H 5 5.19085E-16 2.71 % 1 H2+O=>OH+H 6 1.40065E-16 .73 % 31 H+HO2=>2OH 7 9.79062E-17 .51 % 29 H+HO2=>H2+O2 8 6.20643E-17 .32 % 10 OH+O=>O2+H 9 3.39037E-17 .18 % 4 H2O+H=>H2+OH 10 2.33263E-17 .12 % 2 OH+H=>H2+O O2 Concentration : 1.488E-06 mole/cm3 Variance of the concentration : 7.245E-08 mole/cm3 Square of variance (sigma**2) : 5.249E-15 Contribution of reactions to the sigma**2 : 1 2.28642E-15 43.56 % 5 O2+H+M=>HO2+M 2 1.09747E-15 20.91 % 9 O2+H=>OH+O 3 1.01585E-15 19.35 % 3 H2+OH=>H2O+H 4 3.68454E-16 7.02 % 7 O2+H+H2O=>HO2+H2O 5 1.70564E-16 3.25 % 1 H2+O=>OH+H 6 1.04978E-16 2.00 % 31 H+HO2=>2OH 7 5.76491E-17 1.10 % 29 H+HO2=>H2+O2 8 4.55043E-17 .87 % 27 H+OH+M=>H2O+M 9 1.74748E-17 .33 % 10 OH+O=>O2+H 10 1.59115E-17 .30 % 25 H+O+M=>OH+M 11 1.47553E-17 .28 % 20 2OH(+M)=>H2O2(+M) 12 1.43454E-17 .27 % 4 H2O+H=>H2+OH 13 1.40223E-17 .27 % 41 OH+HO2=>H2O+O2 14 1.14468E-17 .22 % 21 2H+M=>H2+M 15 7.24898E-18 .14 % 2 OH+H=>H2+O TEMPERATURE : 1000.000 K Variance of the temperature : 63.431 K Square of variance (sigma**2) : 4.023E+03 Contribution of reactions to the sigma**2 : 1 2.62126E+03 65.15 % 5 O2+H+M=>HO2+M 2 5.92212E+02 14.72 % 7 O2+H+H2O=>HO2+H2O 3 3.60741E+02 8.97 % 9 O2+H=>OH+O 4 3.14434E+02 7.82 % 3 H2+OH=>H2O+H 5 8.85416E+01 2.20 % 1 H2+O=>OH+H 6 1.47161E+01 .37 % 4 H2O+H=>H2+OH 7 6.26962E+00 .16 % 2 OH+H=>H2+O 8 5.82893E+00 .14 % 10 OH+O=>O2+H 9 5.57453E+00 .14 % 29 H+HO2=>H2+O2 10 5.26749E+00 .13 % 31 H+HO2=>2OH According to the rules of spread of errors, variance of a model output can be calculated from the variance of model input using the equation sigma**2 (Y_j)= SUM_i (dY_j/dX_i)**2 * sigma**2 (X_i) if the covariances are neglected and a linearized approach is used. In our case, sigma**2 (X) is the variance of the logarithm of rate parameters due to experimental uncertainty, (dY/dX)**2 is the square of seminormalized sensitivity coefficients d v/ d ln k, d T/ d ln k, and d c/ d ln k and sigma**2 (Y) is the square of the variance of the model output v, T, and c. This allows a rough estimation of the uncertainties of the calculated results and an analysis of the contribution of parameter uncertainties to the uncertainties of model output. For more information see: Atherton R.W., Schainker R.B., Ducot E.R. AIChE Journal, 21, 441(1975) === SENS =================================== Sensitivity of species concentrations on rate coefficients Velocity of the flame is 216.45 cm/s Flame velocity sensitivities with respect to rate coefficients: (normalized values) 1 3.15300E-01 3 H2+OH=>H2O+H 2 1.91832E-01 9 O2+H=>OH+O 3 1.55893E-01 1 H2+O=>OH+H 4 1.03349E-01 31 H+HO2=>2OH 5 -7.52904E-02 10 OH+O=>O2+H 6 -6.12022E-02 4 H2O+H=>H2+OH 7 -5.93951E-02 29 H+HO2=>H2+O2 8 -5.29827E-02 27 H+OH+M=>H2O+M 9 -3.87374E-02 2 OH+H=>H2+O 10 -3.35625E-02 41 OH+HO2=>H2O+O2 11 -2.54314E-02 20 2OH(+M)=>H2O2(+M) 12 -2.04862E-02 21 2H+M=>H2+M 13 -1.90323E-02 25 H+O+M=>OH+M 14 -1.32406E-02 39 2OH=>O+H2O 15 -1.15926E-02 7 O2+H+H2O=>HO2+H2O 16 9.26457E-03 19 H2O2(+M)=>2OH(+M) 17 -7.04763E-03 33 H+HO2=>H2O+O 18 -4.56985E-03 13 H2O2+H=>OH+H2O 19 -4.19751E-03 5 O2+H+M=>HO2+M 20 -2.93200E-03 17 H2O2+OH=>H2O+HO2 21 -2.28235E-03 37 O+HO2=>O2+OH 22 -1.48983E-03 23 2H+H2=>2H2 23 -1.36142E-03 11 H2O2+H=>HO2+H2 Sensitivity of the concentration of H2 1 -1.39636E-01 9 O2+H=>OH+O 2 -1.17490E-01 5 O2+H+M=>HO2+M 3 -7.00283E-02 1 H2+O=>OH+H 4 -6.81723E-02 3 H2+OH=>H2O+H 5 6.07936E-02 10 OH+O=>O2+H 6 -3.57660E-02 7 O2+H+H2O=>HO2+H2O 7 2.47712E-02 4 H2O+H=>H2+OH 8 2.04447E-02 2 OH+H=>H2+O 9 -1.04705E-02 27 H+OH+M=>H2O+M 10 -6.81260E-03 41 OH+HO2=>H2O+O2 11 6.26923E-03 29 H+HO2=>H2+O2 12 -5.02679E-03 25 H+O+M=>OH+M 13 4.37177E-03 39 2OH=>O+H2O 14 -4.06893E-03 40 O+H2O=>2OH 15 -2.98779E-03 20 2OH(+M)=>H2O2(+M) 16 2.89431E-03 37 O+HO2=>O2+OH 17 2.19284E-03 31 H+HO2=>2OH 18 -1.43674E-03 21 2H+M=>H2+M 19 -1.00958E-03 33 H+HO2=>H2O+O 20 -8.78272E-04 13 H2O2+H=>OH+H2O 21 3.50501E-04 19 H2O2(+M)=>2OH(+M) 22 -2.33479E-04 45 2HO2=>H2O2+O2 23 -1.57039E-04 23 2H+H2=>2H2 Sensitivity of the concentration of H2O 1 2.46598E-01 5 O2+H+M=>HO2+M 2 2.43480E-01 9 O2+H=>OH+O 3 1.95736E-01 3 H2+OH=>H2O+H 4 1.40521E-01 1 H2+O=>OH+H 5 -9.71789E-02 10 OH+O=>O2+H 6 6.11225E-02 7 O2+H+H2O=>HO2+H2O 7 4.86625E-02 31 H+HO2=>2OH 8 -4.06850E-02 29 H+HO2=>H2+O2 9 -3.59124E-02 4 H2O+H=>H2+OH 10 -2.97882E-02 2 OH+H=>H2+O 11 -1.01104E-02 39 2OH=>O+H2O 12 -7.70864E-03 20 2OH(+M)=>H2O2(+M) 13 -6.48746E-03 21 2H+M=>H2+M 14 -6.22632E-03 37 O+HO2=>O2+OH 15 -6.10598E-03 27 H+OH+M=>H2O+M 16 -5.97748E-03 41 OH+HO2=>H2O+O2 17 3.70924E-03 19 H2O2(+M)=>2OH(+M) 18 3.05950E-03 40 O+H2O=>2OH 19 -2.08060E-03 33 H+HO2=>H2O+O 20 -1.57710E-03 25 H+O+M=>OH+M 21 -1.19589E-03 17 H2O2+OH=>H2O+HO2 22 -6.24483E-04 11 H2O2+H=>HO2+H2 23 -4.90614E-04 13 H2O2+H=>OH+H2O 24 3.71473E-04 45 2HO2=>H2O2+O2 25 -3.25455E-04 23 2H+H2=>2H2 Sensitivity of the calculated temperature on rate coefficients 1 1.33411E-01 5 O2+H+M=>HO2+M 2 8.24863E-02 9 O2+H=>OH+O 3 7.70103E-02 3 H2+OH=>H2O+H 4 6.12984E-02 1 H2+O=>OH+H 5 3.17062E-02 7 O2+H+H2O=>HO2+H2O 6 -3.14557E-02 10 OH+O=>O2+H 7 -2.49904E-02 4 H2O+H=>H2+OH 8 -1.63116E-02 2 OH+H=>H2+O 9 -1.02539E-02 29 H+HO2=>H2+O2 10 9.96750E-03 31 H+HO2=>2OH 11 -4.92210E-03 20 2OH(+M)=>H2O2(+M) 12 3.36336E-03 19 H2O2(+M)=>2OH(+M) 13 -3.00076E-03 39 2OH=>O+H2O 14 -2.81778E-03 21 2H+M=>H2+M 15 -1.78295E-03 37 O+HO2=>O2+OH 16 -1.68098E-03 25 H+O+M=>OH+M 17 -1.46145E-03 27 H+OH+M=>H2O+M 18 -1.44170E-03 13 H2O2+H=>OH+H2O 19 -1.07308E-03 17 H2O2+OH=>H2O+HO2 20 -1.05355E-03 33 H+HO2=>H2O+O 21 5.85696E-04 40 O+H2O=>2OH 22 -4.55608E-04 11 H2O2+H=>HO2+H2 23 4.16362E-04 41 OH+HO2=>H2O+O2 24 1.87297E-04 45 2HO2=>H2O2+O2 Here the sensitivities of the concentrations of species (one-by-one) on the rate parameters of reactions are listed. In fact, rows of the normalized sensitivity matrix are printed out in descending order. Listing is ceased after 3 orders of magnitude This information can be used to scan which parameters have to be known better for a more precise calculation of the concentration of a particular species. Several applications of sensitivities are enumerated in the following review article: T. Turanyi, J.Mat.Chem.,5,203-248(1990) === SENG =================================== Overall sensitivity study for the following species: O2 H2O No overall sens. # reaction 1 6.86274E-02 9 O2+H=>OH+O 2 6.78195E-02 5 O2+H+M=>HO2+M 3 4.69628E-02 3 H2+OH=>H2O+H 4 2.30139E-02 1 H2+O=>OH+H 5 1.07829E-02 10 OH+O=>O2+H 6 4.01832E-03 7 O2+H+H2O=>HO2+H2O 7 3.26194E-03 31 H+HO2=>2OH 8 2.14616E-03 29 H+HO2=>H2+O2 9 1.56455E-03 4 H2O+H=>H2+OH 10 1.02622E-03 2 OH+H=>H2+O 11 1.76774E-04 27 H+OH+M=>H2O+M 12 1.15966E-04 39 2OH=>O+H2O 13 1.04655E-04 20 2OH(+M)=>H2O2(+M) 14 7.87151E-05 41 OH+HO2=>H2O+O2 15 7.71767E-05 21 2H+M=>H2+M The overall concentration sensitivities measure the effectiveness of parameter changes on the concentration of a group of species. This information can be used to understand which parameters have to be known better for a more precise calculation of the concentration of a group of species. Listing is ceased after 3 orders of magnitude. Overall sensitivities were introduced in Vajda et al, Int.J.Chem.Kinet.,17,55-81(1985) An alternative source is the following review on sensitivity analysis: T. Turanyi, J.Mat.Chem.,5,203-248(1990) === RALI ================================== Search for rate limiting steps Rate limiting steps of the production rate of species H2O (list of the top 10 reactions) 1 6.24036E-01 3 H2+OH=>H2O+H 2 6.08261E-01 9 O2+H=>OH+O 3 4.08599E-01 1 H2+O=>OH+H 4 3.46656E-01 5 O2+H+M=>HO2+M 5 -2.30959E-01 10 OH+O=>O2+H 6 1.73776E-01 31 H+HO2=>2OH 7 -1.30033E-01 29 H+HO2=>H2+O2 8 -1.23003E-01 4 H2O+H=>H2+OH 9 -8.65204E-02 2 OH+H=>H2+O 10 -8.46580E-02 27 H+OH+M=>H2O+M The usual way for the identification of rate limiting steps was finding an appropriate analytical expression for production rates. This method is not applicable in the case of large reaction mechanisms. It has been shown (see Turanyi, J.Math.Chem,5,203-248(1990), p.239) that identification of rate limiting steps on the basis of the time derivative of the concentration sensitivity matrix is in agreement with the classical definition and yet can be applied to mechanisms of any size. === RIMP =================================== Importance of reactions: 1 1.15692E+04 31 H+HO2=>2OH 2 1.12821E+04 5 O2+H+M=>HO2+M 3 4.63948E+03 3 H2+OH=>H2O+H 4 1.15490E+03 7 O2+H+H2O=>HO2+H2O 5 6.93825E+02 9 O2+H=>OH+O 6 3.98213E+02 1 H2+O=>OH+H 7 3.89481E+02 29 H+HO2=>H2+O2 8 1.45667E+02 33 H+HO2=>H2O+O 9 1.03017E+02 10 OH+O=>O2+H 10 2.92509E+01 20 2OH(+M)=>H2O2(+M) 11 1.98305E+01 13 H2O2+H=>OH+H2O 12 1.95623E+01 37 O+HO2=>O2+OH 13 1.64849E+01 41 OH+HO2=>H2O+O2 14 1.57600E+01 39 2OH=>O+H2O 15 6.14922E+00 27 H+OH+M=>H2O+M 16 3.24249E+00 2 OH+H=>H2+O 17 1.77288E+00 17 H2O2+OH=>H2O+HO2 18 1.62846E+00 25 H+O+M=>OH+M 19 1.47962E+00 21 2H+M=>H2+M 20 5.31629E-01 11 H2O2+H=>HO2+H2 21 4.86858E-01 4 H2O+H=>H2+OH 22 2.45176E-01 40 O+H2O=>2OH 23 3.37067E-02 23 2H+H2=>2H2 Assessment of the importance of reactions based on overall rate sensitivities. See eq. (22) in Turanyi et al, Int.J.Chem.Kinet.,21,83-99(1989) === PCAF =================================== Principal component analysis of the rate sensitivity matrix: No 1 eigenvalue : 2.35027E+04 eigenvector : 1 -6.88334E-01 31 H+HO2=>2OH 2 6.72625E-01 5 O2+H+M=>HO2+M 3 2.15205E-01 7 O2+H+H2O=>HO2+H2O 4 -1.25541E-01 29 H+HO2=>H2+O2 5 -7.55400E-02 33 H+HO2=>H2O+O 6 6.29702E-02 3 H2+OH=>H2O+H 7 -2.83599E-02 37 O+HO2=>O2+OH 8 -2.49175E-02 41 OH+HO2=>H2O+O2 No 2 eigenvalue : 6.19661E+03 eigenvector : 1 8.54796E-01 3 H2+OH=>H2O+H 2 -3.23038E-01 5 O2+H+M=>HO2+M 3 -2.68866E-01 9 O2+H=>OH+O 4 -2.63681E-01 31 H+HO2=>2OH 5 1.03601E-01 10 OH+O=>O2+H 6 -1.03355E-01 7 O2+H+H2O=>HO2+H2O 7 3.06078E-02 39 2OH=>O+H2O No 3 eigenvalue : 5.99342E+02 eigenvector : 1 -7.71950E-01 1 H2+O=>OH+H 2 5.33339E-01 9 O2+H=>OH+O 3 -2.05510E-01 10 OH+O=>O2+H 4 1.43668E-01 3 H2+OH=>H2O+H 5 1.31755E-01 33 H+HO2=>H2O+O 6 1.21718E-01 39 2OH=>O+H2O 7 9.38161E-02 29 H+HO2=>H2+O2 8 6.96579E-02 2 OH+H=>H2+O 9 -6.04053E-02 31 H+HO2=>2OH 10 5.39485E-02 27 H+OH+M=>H2O+M 11 -3.71445E-02 5 O2+H+M=>HO2+M 12 -2.99882E-02 25 H+O+M=>OH+M 13 -2.80480E-02 37 O+HO2=>O2+OH 14 2.11624E-02 41 OH+HO2=>H2O+O2 No 4 eigenvalue : 1.42912E+02 eigenvector : 1 -6.83872E-01 9 O2+H=>OH+O 2 -5.09591E-01 1 H2+O=>OH+H 3 3.03522E-01 29 H+HO2=>H2+O2 4 2.63514E-01 10 OH+O=>O2+H 5 -2.06528E-01 3 H2+OH=>H2O+H 6 1.72347E-01 27 H+OH+M=>H2O+M 7 9.34836E-02 5 O2+H+M=>HO2+M 8 8.50993E-02 33 H+HO2=>H2O+O 9 7.00238E-02 39 2OH=>O+H2O 10 6.61374E-02 21 2H+M=>H2+M 11 5.95196E-02 41 OH+HO2=>H2O+O2 12 4.59836E-02 2 OH+H=>H2+O 13 4.51888E-02 31 H+HO2=>2OH 14 4.37052E-02 20 2OH(+M)=>H2O2(+M) 15 3.89602E-02 25 H+O+M=>OH+M 16 3.45924E-02 37 O+HO2=>O2+OH 17 2.99098E-02 7 O2+H+H2O=>HO2+H2O No 5 eigenvalue : 5.02412E+01 eigenvector : 1 7.53936E-01 20 2OH(+M)=>H2O2(+M) 2 -6.25308E-01 13 H2O2+H=>OH+H2O 3 -1.73020E-01 17 H2O2+OH=>H2O+HO2 4 -9.47846E-02 11 H2O2+H=>HO2+H2 5 2.75631E-02 1 H2+O=>OH+H 6 2.26738E-02 9 O2+H=>OH+O No 6 eigenvalue : 4.99401E-01 eigenvector : 1 6.28802E-01 31 H+HO2=>2OH 2 5.73758E-01 5 O2+H+M=>HO2+M 3 4.45083E-01 3 H2+OH=>H2O+H 4 1.83572E-01 7 O2+H+H2O=>HO2+H2O 5 1.29339E-01 27 H+OH+M=>H2O+M 6 9.52311E-02 29 H+HO2=>H2+O2 7 7.93318E-02 33 H+HO2=>H2O+O 8 6.50262E-02 1 H2+O=>OH+H 9 4.91621E-02 25 H+O+M=>OH+M 10 4.15994E-02 21 2H+M=>H2+M 11 3.56803E-02 9 O2+H=>OH+O 12 2.54696E-02 41 OH+HO2=>H2O+O2 13 2.50342E-02 37 O+HO2=>O2+OH Relation of reaction groups to reactions -------------------------------------------------- Threshold value for eigenvalues : 1.000E-04 Threshold value for eigenvectors : .100 reactions reaction groups 1 H2+O=>OH+H 3 4 2 OH+H=>H2+O 3 H2+OH=>H2O+H 2 3 4 6 4 H2O+H=>H2+OH 5 O2+H+M=>HO2+M 1 2 6 6 HO2+M=>O2+H+M 7 O2+H+H2O=>HO2+H2O 1 2 6 8 HO2+H2O=>O2+H+H2O 9 O2+H=>OH+O 2 3 4 10 OH+O=>O2+H 2 3 4 11 H2O2+H=>HO2+H2 12 HO2+H2=>H2O2+H 13 H2O2+H=>OH+H2O 5 14 OH+H2O=>H2O2+H 15 H2O2+O=>OH+HO2 16 OH+HO2=>H2O2+O 17 H2O2+OH=>H2O+HO2 5 18 H2O+HO2=>H2O2+OH 19 H2O2(+M)=>2OH(+M) 20 2OH(+M)=>H2O2(+M) 5 21 2H+M=>H2+M 22 H2+M=>2H+M 23 2H+H2=>2H2 24 2H2=>2H+H2 25 H+O+M=>OH+M 26 OH+M=>H+O+M 27 H+OH+M=>H2O+M 4 6 28 H2O+M=>H+OH+M 29 H+HO2=>H2+O2 1 4 30 H2+O2=>H+HO2 31 H+HO2=>2OH 1 2 6 32 2OH=>H+HO2 33 H+HO2=>H2O+O 3 34 H2O+O=>H+HO2 35 2O+M=>O2+M 36 O2+M=>2O+M 37 O+HO2=>O2+OH 38 O2+OH=>O+HO2 39 2OH=>O+H2O 3 40 O+H2O=>2OH 41 OH+HO2=>H2O+O2 42 H2O+O2=>OH+HO2 43 2HO2=>H2O2+O2 44 H2O2+O2=>2HO2 45 2HO2=>H2O2+O2 46 H2O2+O2=>2HO2 The numbers after the reactions show which reaction groups (revealed by the eigenvalue-eigenvector analysis) the reaction is a member of. The indicated reaction groups are characterized by high eigenvalues (i.e. higher than the threshold for eigenvalues). Only reactions, having high weight in a reaction group (i.e. higher than the threshold for eigenvector elements) are indicated. Assessment of the importance of reactions based on the principal component analysis of matrix F see Turanyi et al., Int.J.Chem.Kinet.,21,83-99(1989) === ROPAD ================================== Rate-of-production analysis - detailed printout H2 Rate : -5.720E-02 No Contribution # reaction 1 -5.13195E-02 81.5 %C 3 H2+OH=>H2O+H 2 -1.16225E-02 18.5 %C 1 H2+O=>OH+H 3 3.33352E-03 58.0 %P 29 H+HO2=>H2+O2 4 1.04877E-03 18.3 %P 2 OH+H=>H2+O 5 6.87057E-04 12.0 %P 21 2H+M=>H2+M 6 5.25713E-04 9.1 %P 4 H2O+H=>H2+OH O2 Rate : -2.836E-02 No Contribution # reaction 1 -1.79414E-02 46.0 %C 5 O2+H+M=>HO2+M 2 -1.53390E-02 39.3 %C 9 O2+H=>OH+O 3 5.91052E-03 55.4 %P 10 OH+O=>O2+H 4 -5.74030E-03 14.7 %C 7 O2+H+H2O=>HO2+H2O 5 3.33352E-03 31.3 %P 29 H+HO2=>H2+O2 6 7.32794E-04 6.9 %P 37 O+HO2=>O2+OH 7 6.83920E-04 6.4 %P 41 OH+HO2=>H2O+O2 H2O Rate : 5.729E-02 No Contribution # reaction 1 5.13195E-02 88.4 %P 3 H2+OH=>H2O+H 2 2.00502E-03 3.5 %P 33 H+HO2=>H2O+O 3 1.86851E-03 3.2 %P 27 H+OH+M=>H2O+M 4 1.75847E-03 3.0 %P 39 2OH=>O+H2O 5 6.83920E-04 1.2 %P 41 OH+HO2=>H2O+O2 6 -5.25713E-04 70.6 %C 4 H2O+H=>H2+OH H2O2 Rate : -7.111E-05 No Contribution # reaction 1 3.80857E-04 99.7 %P 20 2OH(+M)=>H2O2(+M) 2 -3.15272E-04 69.6 %C 13 H2O2+H=>OH+H2O 3 -8.72311E-05 19.3 %C 17 H2O2+OH=>H2O+HO2 4 -4.77878E-05 10.6 %C 11 H2O2+H=>HO2+H2 H Rate : 1.130E-03 No Contribution # reaction 1 5.13195E-02 74.5 %P 3 H2+OH=>H2O+H 2 -1.79414E-02 26.5 %C 5 O2+H+M=>HO2+M 3 -1.72328E-02 25.4 %C 31 H+HO2=>2OH 4 -1.53390E-02 22.6 %C 9 O2+H=>OH+O 5 1.16225E-02 16.9 %P 1 H2+O=>OH+H 6 5.91052E-03 8.6 %P 10 OH+O=>O2+H 7 -5.74030E-03 8.5 %C 7 O2+H+H2O=>HO2+H2O 8 -3.33352E-03 4.9 %C 29 H+HO2=>H2+O2 9 -2.00502E-03 3.0 %C 33 H+HO2=>H2O+O 10 -1.86851E-03 2.8 %C 27 H+OH+M=>H2O+M 11 -1.37411E-03 2.0 %C 21 2H+M=>H2+M 12 -1.04877E-03 1.5 %C 2 OH+H=>H2+O 13 -7.43280E-04 1.1 %C 25 H+O+M=>OH+M 14 -5.25713E-04 .8 %C 4 H2O+H=>H2+OH O Rate : 9.180E-04 No Contribution # reaction 1 1.53390E-02 76.1 %P 9 O2+H=>OH+O 2 -1.16225E-02 60.4 %C 1 H2+O=>OH+H 3 -5.91052E-03 30.7 %C 10 OH+O=>O2+H 4 2.00502E-03 9.9 %P 33 H+HO2=>H2O+O 5 1.75847E-03 8.7 %P 39 2OH=>O+H2O 6 1.04877E-03 5.2 %P 2 OH+H=>H2+O 7 -7.43280E-04 3.9 %C 25 H+O+M=>OH+M 8 -7.32794E-04 3.8 %C 37 O+HO2=>O2+OH 9 -2.19328E-04 1.1 %C 40 O+H2O=>2OH OH Rate : -1.011E-03 No Contribution # reaction 1 -5.13195E-02 78.7 %C 3 H2+OH=>H2O+H 2 3.44656E-02 53.7 %P 31 H+HO2=>2OH 3 1.53390E-02 23.9 %P 9 O2+H=>OH+O 4 1.16225E-02 18.1 %P 1 H2+O=>OH+H 5 -5.91052E-03 9.1 %C 10 OH+O=>O2+H 6 -3.51694E-03 5.4 %C 39 2OH=>O+H2O 7 -1.86851E-03 2.9 %C 27 H+OH+M=>H2O+M 8 -1.04877E-03 1.6 %C 2 OH+H=>H2+O 9 -7.61715E-04 1.2 %C 20 2OH(+M)=>H2O2(+M) 10 7.43280E-04 1.2 %P 25 H+O+M=>OH+M 11 7.32794E-04 1.1 %P 37 O+HO2=>O2+OH 12 -6.83920E-04 1.0 %C 41 OH+HO2=>H2O+O2 13 5.25713E-04 .8 %P 4 H2O+H=>H2+OH HO2 Rate : -1.708E-04 No Contribution # reaction 1 1.79414E-02 75.3 %P 5 O2+H+M=>HO2+M 2 -1.72328E-02 71.8 %C 31 H+HO2=>2OH 3 5.74030E-03 24.1 %P 7 O2+H+H2O=>HO2+H2O 4 -3.33352E-03 13.9 %C 29 H+HO2=>H2+O2 5 -2.00502E-03 8.4 %C 33 H+HO2=>H2O+O 6 -7.32794E-04 3.1 %C 37 O+HO2=>O2+OH 7 -6.83920E-04 2.9 %C 41 OH+HO2=>H2O+O2 N2 Rate : 0.000E+00 No Contribution # reaction --- No significant contribution --- AR Rate : 0.000E+00 No Contribution # reaction --- No significant contribution --- Contribution of reaction steps to the rate of production of species. The least still listed contribution is greater than 1/TDLIM of the most significant contribution. A reaction is considered significant if its contribution to the production rate of a species is higher than TROPA % of the highest contribution (absolute values). TDLIM and TROPA can be redefined in the control file. Currently TDLIM= 100.0 and TROPA= 5.0%. %P indicates the share of reaction among the production steps %C indicates the share of reaction among the consumption steps === ROPAB ================================== Rate-of-production analysis - brief printout H2 29 ( 2 21 4 ) / 3 ( 1) O2 10 29 ( 37 41 ) / 5 9 ( 7) H2O 3 / 4 40 H2O2 20 / 13 ( 17 11) H 3 ( 1 10 ) / 5 31 9 ( 7 29 33 27) O 9 ( 33 39 ) / 1 10 OH 31 9 1 / 3 ( 10) HO2 5 ( 7 ) / 31 ( 29 33) N2 --- No significant reaction --- AR --- No significant reaction --- Contribution of reaction steps to the rate of production of species. The rate-of-production information is provided in an abbreviated form: - The numbers of producing reactions are before the slash (/), the numbers of consuming reactions are after the slash. - Both the producing and consuming reactions are in descending order of magnitude. - Reactions, having contribution less than 1/TBLIM1 but greater than 1/TBLIM2 than that of the greatest consuming/producing reactions, are given in parentheses. - Reactions, having contribution less than 1/TBLIM2 than that of the greatest consuming/producing reactions, are omitted. - All the consuming reactions are omitted, if the contribution of the greatest consuming reaction is less than 1/TBLIM3 than that of the greatest producing reaction. All the producing reactions are omitted, if the contribution of the greatest producing reaction is less than 1/TBLIM3 than that of the greatest consuming reaction. A reaction is considered significant if its contribution to the production rate of a species is higher than TROPA % of the highest contribution (absolute values). These limits (TBLIM1= 3.0, TBLIM2= 10.0, TBLIM3= 100.0, and TROPA= 5.0) can be redefined in the control file. === ATOMFLOW =============================== Fluxes of elements from species to species Net fluxes of element H absolute rel. 1 H2 => H2O 6.843E-02 mole/(cm3 sec) 1.0000 100.0% 2 H2 => H 4.584E-02 mole/(cm3 sec) .6699 74.64% 25.35% 3 OH => H2O 4.034E-02 mole/(cm3 sec) .5895 84.81% 8.71% 4.63% 4 H => OH 3.360E-02 mole/(cm3 sec) .4910 51.29% 45.65% 2.21% 5 H => HO2 2.370E-02 mole/(cm3 sec) .3463 75.70% 24.22% 0.06% 6 OH => H 2.302E-02 mole/(cm3 sec) .3364 74.32% 25.67% 7 HO2 => OH 1.797E-02 mole/(cm3 sec) .2626 95.92% 4.07% 8 H2 => OH 1.162E-02 mole/(cm3 sec) .1699 100.0% 9 H => H2 6.346E-03 mole/(cm3 sec) .0927 52.52% 21.65% 16.52% 10 H => H2O 4.084E-03 mole/(cm3 sec) .0597 49.09% 45.75% 5.14% 11 HO2 => H2 3.334E-03 mole/(cm3 sec) .0487 100.0% 12 HO2 => H2O 2.689E-03 mole/(cm3 sec) .0393 74.56% 25.43% 13 OH => H2 1.049E-03 mole/(cm3 sec) .0153 100.0% 14 H2O => OH 7.891E-04 mole/(cm3 sec) .0115 55.58% 44.41% 15 OH => H2O2 7.617E-04 mole/(cm3 sec) .0111 100.0% 16 H2O => H2 7.010E-04 mole/(cm3 sec) .0102 100.0% 17 H2O2 => H2O 5.367E-04 mole/(cm3 sec) .0078 78.32% 21.67% 18 H2O2 => OH 2.131E-04 mole/(cm3 sec) .0031 98.64% 1.14% 0.21% 19 H2O2 => HO2 9.244E-05 mole/(cm3 sec) .0014 62.90% 34.46% 2.62% 20 H2O2 => H2 6.372E-05 mole/(cm3 sec) .0009 100.0% 21 OH => HO2 2.908E-05 mole/(cm3 sec) .0004 100.0% 22 HO2 => H2O2 1.932E-06 mole/(cm3 sec) .0000 76.56% 22.63% 0.78% 23 H2 => H2O2 3.018E-08 mole/(cm3 sec) .0000 100.0% 24 HO2 => H 9.072E-09 mole/(cm3 sec) .0000 83.18% 12.74% 4.07% 25 H2O => H2O2 5.785E-10 mole/(cm3 sec) .0000 100.0% 26 H2 => HO2 1.774E-10 mole/(cm3 sec) .0000 100.0% 27 H2O => HO2 1.002E-12 mole/(cm3 sec) .0000 59.13% 40.86% 28 H2O => H 5.928E-13 mole/(cm3 sec) .0000 100.0% Corrected fluxes of element H absolute rel. 1 H2 => H2O 6.773E-02 mole/(cm3 sec) 1.0000 2 OH => H2O 3.955E-02 mole/(cm3 sec) .5840 3 H2 => H 3.949E-02 mole/(cm3 sec) .5831 4 H => HO2 2.370E-02 mole/(cm3 sec) .3499 5 HO2 => OH 1.794E-02 mole/(cm3 sec) .2648 6 H => OH 1.058E-02 mole/(cm3 sec) .1562 7 H2 => OH 1.057E-02 mole/(cm3 sec) .1561 8 H => H2O 4.084E-03 mole/(cm3 sec) .0603 9 HO2 => H2 3.334E-03 mole/(cm3 sec) .0492 10 HO2 => H2O 2.689E-03 mole/(cm3 sec) .0397 11 OH => H2O2 5.486E-04 mole/(cm3 sec) .0081 12 H2O2 => H2O 5.367E-04 mole/(cm3 sec) .0079 13 H2O2 => HO2 9.051E-05 mole/(cm3 sec) .0013 14 H2O2 => H2 6.369E-05 mole/(cm3 sec) .0009 Net fluxes of element O absolute rel. 1 OH => H2O 5.520E-02 mole/(cm3 sec) 1.0000 92.96% 3.38% 3.18% 2 O2 => HO2 4.736E-02 mole/(cm3 sec) .8580 75.76% 24.23% 3 HO2 => OH 3.495E-02 mole/(cm3 sec) .6332 98.60% 1.39% 4 O2 => O 1.534E-02 mole/(cm3 sec) .2779 100.0% 5 O2 => OH 1.534E-02 mole/(cm3 sec) .2779 100.0% 6 O => OH 1.283E-02 mole/(cm3 sec) .2324 90.58% 5.79% 1.9% 7 HO2 => O2 8.558E-03 mole/(cm3 sec) .1550 77.90% 11.41% 10.65% 8 O => O2 6.401E-03 mole/(cm3 sec) .1160 92.33% 7.63% 0.03% 9 OH => O2 6.366E-03 mole/(cm3 sec) .1153 92.83% 7.16% 10 OH => O 2.807E-03 mole/(cm3 sec) .0509 62.64% 37.35% 11 HO2 => H2O 2.461E-03 mole/(cm3 sec) .0446 81.47% 18.52% 12 HO2 => O 2.005E-03 mole/(cm3 sec) .0363 100.0% 13 OH => H2O2 7.617E-04 mole/(cm3 sec) .0138 100.0% 14 H2O => OH 7.450E-04 mole/(cm3 sec) .0135 70.56% 29.43% 15 H2O2 => H2O 3.734E-04 mole/(cm3 sec) .0068 84.42% 15.57% 16 H2O2 => OH 3.174E-04 mole/(cm3 sec) .0057 99.34% 0.51% 0.14% 17 H2O2 => HO2 2.151E-04 mole/(cm3 sec) .0039 54.06% 44.42% 1.5% 18 OH => HO2 5.815E-05 mole/(cm3 sec) .0011 100.0% 19 HO2 => H2O2 1.962E-06 mole/(cm3 sec) .0000 75.37% 22.27% 2.3% 20 O => HO2 1.621E-06 mole/(cm3 sec) .0000 100.0% 21 H2O => H2O2 2.893E-10 mole/(cm3 sec) .0000 100.0% 22 H2O => HO2 8.658E-13 mole/(cm3 sec) .0000 68.46% 31.53% Corrected fluxes of element O absolute rel. 1 OH => H2O 5.446E-02 mole/(cm3 sec) 1.0000 2 O2 => HO2 3.881E-02 mole/(cm3 sec) .7126 3 HO2 => OH 3.490E-02 mole/(cm3 sec) .6408 4 O => OH 1.002E-02 mole/(cm3 sec) .1840 5 O2 => OH 8.973E-03 mole/(cm3 sec) .1648 6 O2 => O 8.938E-03 mole/(cm3 sec) .1641 7 HO2 => H2O 2.461E-03 mole/(cm3 sec) .0452 8 HO2 => O 2.003E-03 mole/(cm3 sec) .0368 9 OH => H2O2 4.444E-04 mole/(cm3 sec) .0082 10 H2O2 => H2O 3.734E-04 mole/(cm3 sec) .0069 11 H2O2 => HO2 2.132E-04 mole/(cm3 sec) .0039 Example for the calculation of net element fluxes: CH3 + C3H7 => C4H8 + H2 rate= r1 H atom stoichiometry: 3 7 8 2 sum of H atoms on the left hand side: 10 H element fluxes in this reaction step: CH3 => C3H7 0 CH3 => C4H8 3/10*8*r1 = 2.4*r1 CH3 => H2 3/10*2*r1 = 0.6*r1 C3H7 => CH3 0 C3H7 => C4H8 7/10*8*r1 = 5.6*r1 C3H7 => H2 7/10*2*r1 = 1.4*r1 The calculated net fluxes are sum of fluxes calculated in each reaction step Example for the calculation of corrected fluxes: A => B net flux= R B => A net flux= r (r B corrected flux= R-r For a nice application of element fluxes see the following paper: Revel J, Boettner JC, Cathonnet M, Bachman JS Derivation of a global chemical kinetic mechanism for methane ignition and combustion J.Chim.Phys., 91,365-382(1994) === CONNECT =================================== Investigation of the connection of species You are interested in how closely are the species connected kinetically to the core species below: H2O Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O 1 OH .00 2 H2 -.09 3 H -2.38 4 HO2 -2.66 5 N2 -3.88 6 H2O2 -4.31 7 O -4.86 8 H2O * -5.16 9 O2 -5.28 Now let us add the highest ranked non-group member species to the group. (Calculation No 2) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH 1 OH * 3.67 2 H 3.36 3 H2 3.20 4 HO2 3.07 5 O2 2.36 6 O 1.75 7 H2O * -.49 8 N2 -.50 9 H2O2 -1.28 Now let us add the highest ranked non-group member species to the group. (Calculation No 3) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H 1 OH * 3.85 2 H * 3.79 3 H2 3.62 4 HO2 3.19 5 O2 3.18 6 O 2.44 7 N2 2.11 8 H2O * 1.72 9 H2O2 -.80 Now let us add the highest ranked non-group member species to the group. (Calculation No 4) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H H2 1 OH * 3.85 2 H * 3.79 3 H2 * 3.62 4 HO2 3.19 5 O2 3.18 6 O 2.44 7 N2 2.11 8 H2O * 1.72 9 H2O2 -.80 Now let us add the highest ranked non-group member species to the group. (Calculation No 5) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H H2 HO2 1 O2 4.36 2 HO2 * 4.33 3 OH * 3.85 4 H * 3.79 5 H2 * 3.69 6 N2 3.67 7 H2O * 3.07 8 O 2.46 9 H2O2 -.08 Now let us add the highest ranked non-group member species to the group. (Calculation No 6) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H H2 HO2 O2 1 O2 * 4.36 2 HO2 * 4.33 3 OH * 3.85 4 H * 3.79 5 H2 * 3.69 6 N2 3.67 7 H2O * 3.07 8 O 2.46 9 H2O2 -.08 Now let us add the highest ranked non-group member species to the group. (Calculation No 7) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H H2 HO2 O2 N2 1 O2 * 4.36 2 HO2 * 4.33 3 OH * 3.85 4 H * 3.79 5 H2 * 3.69 6 N2 * 3.67 7 H2O * 3.07 8 O 2.46 9 H2O2 -.08 Now let us add the highest ranked non-group member species to the group. (Calculation No 8) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H H2 HO2 O2 N2 O 1 O2 * 4.37 2 HO2 * 4.33 3 OH * 3.85 4 H * 3.82 5 H2 * 3.70 6 N2 * 3.67 7 H2O * 3.07 8 O * 2.86 9 H2O2 -.08 Now let us add the highest ranked non-group member species to the group. (Calculation No 9) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H H2 HO2 O2 N2 O H2O2 1 O2 * 4.37 2 HO2 * 4.33 3 OH * 3.85 4 H * 3.82 5 H2 * 3.70 6 N2 * 3.67 7 H2O * 3.07 8 O * 2.86 9 H2O2 * 1.62 Now let us add the highest ranked non-group member species to the group. (Calculation No 10) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H H2 HO2 O2 N2 O H2O2 AR 1 O2 * 4.37 2 HO2 * 4.33 3 OH * 3.85 4 H * 3.82 5 H2 * 3.70 6 N2 * 3.67 7 H2O * 3.07 8 O * 2.86 9 H2O2 * 1.62 No more species The above numbers, calculated from the normalized Jacobian, indicate the effectiveness of small changes in the concentration of each species on the production rates of the listed group of species. These numbers show the strengths of kinetic connections of each species to a group of species. The most closely connected species is then added to the group and these numbers are recalculated. In many cases after several such steps a large gap appears in the list of species connections. The species below the gap are not necessary species in a mechanism that describes the kinetic behaviour of the species, defined in the first step. Literature: T. Turanyi, New.J.Chem., 14,795-803(1990) === LIFETIME =============================== Chemical lifetime of species: (sec) 1. N2 --- No consuming reaction, infinite lifetime --- 2. AR --- No consuming reaction, infinite lifetime --- 3. H2O 1.629E-04 4. O2 3.814E-05 5. H2 3.082E-05 6. H 2.738E-06 7. H2O2 2.227E-06 8. O 1.399E-06 9. OH 3.310E-07 10. HO2 3.559E-08 Various interpretations of the lifetime of species and their relation to the QSSA have been discussed in the following article: T.Turanyi, A.S. Tomlin, M.J. Pilling, J.Phys.Chem.,97,163-172(1993) /p.167/ The above lifetimes are chemical lifetimes only. Lifetimes corrected with diffusion of species will be calculated in a later version of this program. === QSSAS ================================== Instantaneous QSSA error of single species : relative error absolute error 1. H2O -8.834E+02 % -9.331E-06 mole/cm**3 2. H2 9.072E+01 % 1.763E-06 mole/cm**3 3. O2 7.267E+01 % 1.082E-06 mole/cm**3 4. H2O2 1.570E+01 % 1.584E-10 mole/cm**3 5. O -4.773E+00 % -1.284E-09 mole/cm**3 6. H -1.668E+00 % -3.094E-09 mole/cm**3 7. OH 1.551E+00 % 3.348E-10 mole/cm**3 8. HO2 7.121E-01 % 6.081E-12 mole/cm**3 This section calculates the QSSA error of each species, if a single species is handled as a QSSA species during the calculation. For more details see: T.Turanyi, A.S. Tomlin, M.J. Pilling, J.Phys.Chem.,97,163-172(1993), equation (8) In case of flame calculations the calculated QSSA errors seem to be too high. The reason is that the effect of diffusion is not taken into account. An improved error calculation is expected to appear in a later version of KINALC. === QSSAG ================================== Instantaneous QSSA error of a group of species : relative error absolute error 1. H -9.774E-01 % -1.813E-09 mole/cm**3 2. OH 1.084E+00 % 2.339E-10 mole/cm**3 3. HO2 6.228E-01 % 5.318E-12 mole/cm**3 If the quasi-stationarity is assumed for a single species in a simulation, its error can be assessed by option QSSAS. However, in practical calculations QSSA is used for several species simultaneously and the QSSA error of species interact. The instantaneous QSSA error for a group of species can be calculated using option QSSAG. Select the QSSA species on the basis of QSSAS ! For more details see: T.Turanyi, A.S. Tomlin, M.J. Pilling, J.Phys.Chem.,97,163-172(1993), equation (7) In case of flame calculations the calculated QSSA errors seem to be too high. The reason is that the effect of diffusion is not taken into account. An improved error calculation is expected to appear in a later version of KINALC. === CSP ======================================== Computational Singular Perturbation (CSP) analysis CSP employs the eigenvectors of the local Jacobian matrix to transform the right hand side of the ODEs of a spatially homogeneous reacting system to a sum of MODES (linear combinations of the original elementary reaction rates). The eigenvalues of the local Jacobian are used to rank the modes as FAST (those with large and negative eigenvalues), SLOW/ACTIVE (with smaller but still negative eigenvalues), DORMANT (eigenvalues close or equal to zero) or EXPLOSIVE (positive eigenvalues). Summary of eigenvalues : real unstable (ev>=0) : 1 complex stable (Re(ev)<0) : 2 complex unstable (Re(ev)>=0) : 0 real stable (ev<0) : 5 zero (ev<1.E-10) : 2 NOTE: Since zero eigenvalues point to element conservation laws, there should be AT LEAST as many zero eigenvalues as elements. Numerical computation, however, can give different results, and results corresponding to small-eigenvalue CSP modes CANNOT be trusted. ---- Radical pointer ---- For each mode assumed to be fast, the species with the higher single-mode projection is a candidate for a QSSA species. The cumulative projection (i.e. the projection to the fast subspace of up to the current number of mode) is also printed. The closer this comes to 1, the stronger the candidacy of the equal number of species as a QSSA species. * Mode 1 (Eigenvalue: -2.80450E+07) --Single mode-- --Cumulative-- HO2 ( 1.004 ) HO2 ( 1.004 ) H ( -.014 ) OH ( .008 ) OH ( .008 ) H2 ( .001 ) H2 ( .001 ) O ( .001 ) O ( .001 ) O2 ( .001 ) O2 ( .001 ) H2O ( .000 ) H2O ( .000 ) H2O2 ( .000 ) H2O2 ( .000 ) N2 ( .000 ) AR ( .000 ) AR ( .000 ) N2 ( .000 ) H ( -.014 ) * Mode 2 (Eigenvalue: -3.50780E+06) --Single mode-- --Cumulative-- OH ( .744 ) HO2 ( 1.001 ) H ( .410 ) OH ( .751 ) H2 ( -.100 ) H ( .396 ) H2O ( -.034 ) O2 ( .016 ) O ( -.030 ) N2 ( .000 ) O2 ( .015 ) AR ( .000 ) HO2 ( -.003 ) H2O2 ( -.002 ) H2O2 ( -.002 ) O ( -.029 ) AR ( .000 ) H2O ( -.034 ) N2 ( .000 ) H2 ( -.099 ) * Mode 3 (Eigenvalue: -8.39798E+05) --Single mode-- --Cumulative-- O ( 1.018 ) HO2 ( 1.001 ) H ( -.033 ) O ( .989 ) H2 ( .025 ) OH ( .755 ) O2 ( -.012 ) H ( .363 ) OH ( .004 ) O2 ( .004 ) H2O ( -.003 ) N2 ( .000 ) H2O2 ( .000 ) AR ( .000 ) HO2 ( .000 ) H2O2 ( -.002 ) AR ( .000 ) H2O ( -.037 ) N2 ( .000 ) H2 ( -.074 ) ^^^^^^^^^^^^^^^^ FAST TIMESCALES ^^^^^^^^^^^^^^^^^^^^^ ______________________________________________________ vvvvvvvvvvvvvvvv SLOW TIMESCALES vvvvvvvvvvvvvvvvvvvvv * Mode 4 (Eigenvalue: -4.44430E+05) --Single mode-- --Cumulative-- H2O2 ( -.683 ) HO2 ( 1.000 ) H2 ( .610 ) O ( 1.065 ) H2O ( .491 ) OH ( .913 ) H ( .412 ) H ( .775 ) OH ( .158 ) H2 ( .536 ) O ( .076 ) H2O ( .454 ) O2 ( -.063 ) N2 ( .000 ) HO2 ( -.001 ) AR ( .000 ) AR ( .000 ) O2 ( -.059 ) N2 ( .000 ) H2O2 ( -.685 ) * Mode 5 (Eigenvalue: -3.86066E+04) --Single mode-- --Cumulative-- H ( 1.124 ) HO2 ( 1.000 ) H2 ( -.275 ) OH ( .996 ) O ( .204 ) O ( 1.269 ) O2 ( -.151 ) H2O ( .471 ) OH ( .083 ) H2 ( .262 ) H2O ( .017 ) H ( 1.899 ) H2O2 ( -.001 ) N2 ( .000 ) HO2 ( .000 ) AR ( .000 ) AR ( .000 ) O2 ( -.210 ) N2 ( .000 ) H2O2 ( -.686 ) * Mode 6 (Eigenvalue: -3.86066E+04) --Single mode-- --Cumulative-- H2O2 ( 1.689 ) HO2 ( 1.000 ) O2 ( -.849 ) H2O2 ( 1.002 ) H2 ( .731 ) O ( .997 ) H ( -.300 ) OH ( .996 ) O ( -.272 ) H2 ( .992 ) H2O ( .001 ) H2O ( .471 ) OH ( .000 ) H ( 1.600 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) HO2 ( .000 ) O2 (-1.059 ) * Mode 7 (Eigenvalue: -1.10692E-06) --Single mode-- --Cumulative-- O2 ( 2.591 ) HO2 ( 1.000 ) H2 (-1.092 ) H2O2 ( 1.000 ) H ( -.603 ) H ( .997 ) O ( .050 ) OH ( 1.012 ) H2O ( .041 ) O ( 1.046 ) OH ( .016 ) H2O ( .512 ) H2O2 ( -.003 ) O2 ( 1.532 ) HO2 ( .000 ) N2 ( .000 ) AR ( .000 ) AR ( .000 ) N2 ( .000 ) H2 ( -.100 ) * Mode 8 (Eigenvalue: 0.00000E+00) --Single mode-- --Cumulative-- N2 ( 1.000 ) N2 ( 1.000 ) AR ( .000 ) HO2 ( 1.000 ) HO2 ( .000 ) H2O2 ( 1.000 ) OH ( .000 ) H ( .997 ) O ( .000 ) OH ( 1.012 ) H ( .000 ) O ( 1.046 ) H2O2 ( .000 ) H2O ( .512 ) H2O ( .000 ) O2 ( 1.532 ) O2 ( .000 ) AR ( .000 ) H2 ( .000 ) H2 ( -.100 ) * Mode 9 (Eigenvalue: 0.00000E+00) --Single mode-- --Cumulative-- AR ( 1.000 ) N2 ( 1.000 ) N2 ( .000 ) AR ( 1.000 ) HO2 ( .000 ) HO2 ( 1.000 ) OH ( .000 ) H2O2 ( 1.000 ) O ( .000 ) H ( .997 ) H ( .000 ) OH ( 1.012 ) H2O2 ( .000 ) O ( 1.046 ) H2O ( .000 ) H2O ( .512 ) O2 ( .000 ) O2 ( 1.532 ) H2 ( .000 ) H2 ( -.100 ) * Mode 10 (Eigenvalue: 7.92915E-07) --Single mode-- --Cumulative-- H2 ( 1.100 ) O2 ( 1.000 ) O2 ( -.532 ) H2O ( 1.000 ) H2O ( .488 ) H ( 1.000 ) O ( -.046 ) HO2 ( 1.000 ) OH ( -.012 ) N2 ( 1.000 ) H ( .003 ) AR ( 1.000 ) H2O2 ( .000 ) H2O2 ( 1.000 ) HO2 ( .000 ) OH ( 1.000 ) AR ( .000 ) H2 ( 1.000 ) N2 ( .000 ) O ( 1.000 ) ---- PARTICIPATION INDEX ---- The Participation Index identifies the elementary reactions that have the largest contribution in the value of each mode. The elementary reactions with the largest participation index FOR AN ACTIVE MODE are rate controlling for the same mode. Reactions with small participation index (at all points wher the analysis is performed) can be neglected from the reaction system. Mode 1 Eigenvalue: -2.80450E+07 ( Amplitude: 5.67221E-04) Contributing reactions: 37.68 % 5 O2+H+M=>HO2+M 35.48 % 31 H+HO2=>2OH 12.06 % 7 O2+H+H2O=>HO2+H2O 6.86 % 29 H+HO2=>H2+O2 4.14 % 33 H+HO2=>H2O+O 1.50 % 37 O+HO2=>O2+OH 1.41 % 41 OH+HO2=>H2O+O2 Mode 2 Eigenvalue: -3.50780E+06 ( Amplitude: -1.99694E-02) Contributing reactions: 33.54 % 3 H2+OH=>H2O+H 25.49 % 5 O2+H+M=>HO2+M 8.15 % 7 O2+H+H2O=>HO2+H2O 7.49 % 9 O2+H=>OH+O 7.05 % 1 H2+O=>OH+H 3.39 % 31 H+HO2=>2OH 2.99 % 29 H+HO2=>H2+O2 2.88 % 10 OH+O=>O2+H 2.22 % 39 2OH=>O+H2O 2.13 % 33 H+HO2=>H2O+O 1.06 % 41 OH+HO2=>H2O+O2 .84 % 25 H+O+M=>OH+M .64 % 2 OH+H=>H2+O Mode 3 Eigenvalue: -8.39798E+05 ( Amplitude: 6.15043E-03) Contributing reactions: 29.38 % 9 O2+H=>OH+O 28.10 % 1 H2+O=>OH+H 11.32 % 10 OH+O=>O2+H 4.80 % 5 O2+H+M=>HO2+M 4.54 % 33 H+HO2=>H2O+O 4.39 % 39 2OH=>O+H2O 4.02 % 3 H2+OH=>H2O+H 4.02 % 31 H+HO2=>2OH 2.54 % 2 OH+H=>H2+O 1.80 % 25 H+O+M=>OH+M 1.57 % 37 O+HO2=>O2+OH 1.54 % 7 O2+H+H2O=>HO2+H2O .90 % 29 H+HO2=>H2+O2 .55 % 40 O+H2O=>2OH ^^^^^^^^^^^^^^^^ FAST TIMESCALES ^^^^^^^^^^^^^^^^^^^^^ ______________________________________________________ vvvvvvvvvvvvvvvv SLOW TIMESCALES vvvvvvvvvvvvvvvvvvvvv Mode 4 Eigenvalue: -4.44430E+05 ( Amplitude: 1.64781E-01) Contributing reactions: 44.01 % 5 O2+H+M=>HO2+M 14.08 % 7 O2+H+H2O=>HO2+H2O 12.37 % 9 O2+H=>OH+O 5.25 % 27 H+OH+M=>H2O+M 4.96 % 3 H2+OH=>H2O+H 4.76 % 10 OH+O=>O2+H 3.18 % 1 H2+O=>OH+H 2.37 % 25 H+O+M=>OH+M 2.00 % 21 2H+M=>H2+M 1.52 % 29 H+HO2=>H2+O2 1.32 % 31 H+HO2=>2OH .90 % 33 H+HO2=>H2O+O .84 % 20 2OH(+M)=>H2O2(+M) .65 % 39 2OH=>O+H2O .53 % 37 O+HO2=>O2+OH Mode 5 Eigenvalue: -3.86066E+04 ( Amplitude: -4.72694E-04) Contributing reactions: 24.50 % 5 O2+H+M=>HO2+M 19.08 % 9 O2+H=>OH+O 13.54 % 3 H2+OH=>H2O+H 7.84 % 7 O2+H+H2O=>HO2+H2O 7.35 % 10 OH+O=>O2+H 5.65 % 31 H+HO2=>2OH 5.23 % 1 H2+O=>OH+H 4.61 % 27 H+OH+M=>H2O+M 4.55 % 29 H+HO2=>H2+O2 1.88 % 21 2H+M=>H2+M 1.70 % 25 H+O+M=>OH+M 1.01 % 20 2OH(+M)=>H2O2(+M) .75 % 41 OH+HO2=>H2O+O2 .67 % 37 O+HO2=>O2+OH Mode 6 Eigenvalue: -3.86066E+04 ( Amplitude: 3.49752E-03) Contributing reactions: 43.92 % 5 O2+H+M=>HO2+M 14.05 % 7 O2+H+H2O=>HO2+H2O 12.14 % 9 O2+H=>OH+O 5.41 % 3 H2+OH=>H2O+H 5.20 % 27 H+OH+M=>H2O+M 4.68 % 10 OH+O=>O2+H 3.22 % 1 H2+O=>OH+H 2.35 % 25 H+O+M=>OH+M 1.99 % 21 2H+M=>H2+M 1.48 % 29 H+HO2=>H2+O2 1.24 % 31 H+HO2=>2OH 1.15 % 20 2OH(+M)=>H2O2(+M) .91 % 33 H+HO2=>H2O+O .67 % 39 2OH=>O+H2O .53 % 37 O+HO2=>O2+OH Mode 7 Eigenvalue: -1.10692E-06 ( Amplitude: -2.28828E-01) Contributing reactions: 43.92 % 5 O2+H+M=>HO2+M 14.05 % 7 O2+H+H2O=>HO2+H2O 12.14 % 9 O2+H=>OH+O 5.41 % 3 H2+OH=>H2O+H 5.20 % 27 H+OH+M=>H2O+M 4.68 % 10 OH+O=>O2+H 3.22 % 1 H2+O=>OH+H 2.35 % 25 H+O+M=>OH+M 1.99 % 21 2H+M=>H2+M 1.48 % 29 H+HO2=>H2+O2 1.24 % 31 H+HO2=>2OH 1.15 % 20 2OH(+M)=>H2O2(+M) .91 % 33 H+HO2=>H2O+O .67 % 39 2OH=>O+H2O .53 % 37 O+HO2=>O2+OH Mode 8 Eigenvalue: 0.00000E+00 ( Amplitude: 0.00000E+00) Contributing reactions: No participating reactions! Mode 9 Eigenvalue: 0.00000E+00 ( Amplitude: 0.00000E+00) Contributing reactions: No participating reactions! Mode 10 Eigenvalue: 7.92915E-07 ( Amplitude: -1.21632E-01) Contributing reactions: 43.92 % 5 O2+H+M=>HO2+M 14.05 % 7 O2+H+H2O=>HO2+H2O 12.14 % 9 O2+H=>OH+O 5.41 % 3 H2+OH=>H2O+H 5.20 % 27 H+OH+M=>H2O+M 4.68 % 10 OH+O=>O2+H 3.22 % 1 H2+O=>OH+H 2.35 % 25 H+O+M=>OH+M 1.99 % 21 2H+M=>H2+M 1.48 % 29 H+HO2=>H2+O2 1.24 % 31 H+HO2=>2OH 1.15 % 20 2OH(+M)=>H2O2(+M) .91 % 33 H+HO2=>H2O+O .67 % 39 2OH=>O+H2O .53 % 37 O+HO2=>O2+OH ---- IMPORTANCE INDEX ---- The Importance Index shows the relative importance of the elementary reaction to the evolution of the species concentration. So, elementary reactions with the largest importance indices FOR A SPECIES, are rate-determining. Ordering of the reactions may change when more species are assumed to be fast (i.e. at QSS). *** For 1 species assumed at QSS: H2 70.21 % 1 H2+O=>OH+H 16.91 % 3 H2+OH=>H2O+H 7.51 % 2 OH+H=>H2+O 1.68 % 5 O2+H+M=>HO2+M 1.58 % 31 H+HO2=>2OH .79 % 29 H+HO2=>H2+O2 .54 % 7 O2+H+H2O=>HO2+H2O O2 85.28 % 1 H2+O=>OH+H 5.04 % 2 OH+H=>H2+O 3.09 % 9 O2+H=>OH+O 2.98 % 5 O2+H+M=>HO2+M 1.19 % 10 OH+O=>O2+H .95 % 7 O2+H+H2O=>HO2+H2O .60 % 31 H+HO2=>2OH .56 % 29 H+HO2=>H2+O2 H2O 71.61 % 1 H2+O=>OH+H 19.28 % 3 H2+OH=>H2O+H 5.53 % 2 OH+H=>H2+O .79 % 33 H+HO2=>H2O+O .70 % 27 H+OH+M=>H2O+M .66 % 39 2OH=>O+H2O H2O2 94.77 % 1 H2+O=>OH+H 5.06 % 2 OH+H=>H2+O H 64.24 % 1 H2+O=>OH+H 11.30 % 3 H2+OH=>H2O+H 8.39 % 5 O2+H+M=>HO2+M 6.69 % 2 OH+H=>H2+O 3.36 % 9 O2+H=>OH+O 2.68 % 7 O2+H+H2O=>HO2+H2O 1.29 % 10 OH+O=>O2+H O 89.32 % 1 H2+O=>OH+H 6.00 % 2 OH+H=>H2+O 2.44 % 9 O2+H=>OH+O .94 % 10 OH+O=>O2+H OH 88.50 % 1 H2+O=>OH+H 4.22 % 3 H2+OH=>H2O+H 2.46 % 5 O2+H+M=>HO2+M 1.25 % 9 O2+H=>OH+O .79 % 7 O2+H+H2O=>HO2+H2O .51 % 31 H+HO2=>2OH HO2 84.09 % 1 H2+O=>OH+H 8.96 % 2 OH+H=>H2+O 3.35 % 5 O2+H+M=>HO2+M 1.07 % 7 O2+H+H2O=>HO2+H2O 1.07 % 3 H2+OH=>H2O+H N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 2 species assumed at QSS: H2 62.02 % 1 H2+O=>OH+H 9.82 % 5 O2+H+M=>HO2+M 6.26 % 3 H2+OH=>H2O+H 4.42 % 2 OH+H=>H2+O 3.65 % 31 H+HO2=>2OH 3.53 % 9 O2+H=>OH+O 3.14 % 7 O2+H+H2O=>HO2+H2O 2.44 % 29 H+HO2=>H2+O2 1.36 % 10 OH+O=>O2+H 1.04 % 39 2OH=>O+H2O .76 % 33 H+HO2=>H2O+O O2 81.20 % 1 H2+O=>OH+H 5.02 % 9 O2+H=>OH+O 3.39 % 5 O2+H+M=>HO2+M 2.67 % 3 H2+OH=>H2O+H 2.08 % 2 OH+H=>H2+O 1.94 % 10 OH+O=>O2+H 1.08 % 7 O2+H+H2O=>HO2+H2O .82 % 31 H+HO2=>2OH .77 % 29 H+HO2=>H2+O2 H2O 76.65 % 1 H2+O=>OH+H 8.77 % 5 O2+H+M=>HO2+M 3.16 % 3 H2+OH=>H2O+H 2.80 % 7 O2+H+H2O=>HO2+H2O 2.64 % 9 O2+H=>OH+O 1.41 % 31 H+HO2=>2OH 1.02 % 10 OH+O=>O2+H 1.01 % 29 H+HO2=>H2+O2 .58 % 2 OH+H=>H2+O H2O2 96.17 % 1 H2+O=>OH+H 2.44 % 2 OH+H=>H2+O H 76.01 % 1 H2+O=>OH+H 3.86 % 3 H2+OH=>H2O+H 3.71 % 31 H+HO2=>2OH 3.08 % 9 O2+H=>OH+O 2.40 % 5 O2+H+M=>HO2+M 2.13 % 29 H+HO2=>H2+O2 1.72 % 39 2OH=>O+H2O 1.53 % 33 H+HO2=>H2O+O 1.30 % 27 H+OH+M=>H2O+M 1.19 % 10 OH+O=>O2+H .77 % 7 O2+H+H2O=>HO2+H2O .53 % 21 2H+M=>H2+M O 80.28 % 1 H2+O=>OH+H 8.44 % 9 O2+H=>OH+O 3.25 % 10 OH+O=>O2+H 1.64 % 3 H2+OH=>H2O+H 1.33 % 2 OH+H=>H2+O 1.18 % 33 H+HO2=>H2O+O 1.12 % 39 2OH=>O+H2O .78 % 31 H+HO2=>2OH .60 % 5 O2+H+M=>HO2+M OH 86.83 % 1 H2+O=>OH+H 4.91 % 5 O2+H+M=>HO2+M 1.57 % 7 O2+H+H2O=>HO2+H2O 1.54 % 9 O2+H=>OH+O 1.44 % 2 OH+H=>H2+O .92 % 3 H2+OH=>H2O+H .66 % 27 H+OH+M=>H2O+M .59 % 10 OH+O=>O2+H HO2 87.52 % 1 H2+O=>OH+H 5.32 % 5 O2+H+M=>HO2+M 1.70 % 7 O2+H+H2O=>HO2+H2O 1.60 % 2 OH+H=>H2+O 1.08 % 9 O2+H=>OH+O .64 % 27 H+OH+M=>H2O+M .52 % 3 H2+OH=>H2O+H N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 3 species assumed at QSS: H2 48.76 % 1 H2+O=>OH+H 12.12 % 5 O2+H+M=>HO2+M 8.56 % 3 H2+OH=>H2O+H 8.03 % 9 O2+H=>OH+O 5.11 % 2 OH+H=>H2+O 4.25 % 31 H+HO2=>2OH 3.88 % 7 O2+H+H2O=>HO2+H2O 3.09 % 10 OH+O=>O2+H 3.05 % 29 H+HO2=>H2+O2 .83 % 39 2OH=>O+H2O .51 % 41 OH+HO2=>H2O+O2 O2 87.05 % 1 H2+O=>OH+H 3.14 % 5 O2+H+M=>HO2+M 2.10 % 2 OH+H=>H2+O 1.86 % 3 H2+OH=>H2O+H 1.79 % 9 O2+H=>OH+O 1.00 % 7 O2+H+H2O=>HO2+H2O .98 % 31 H+HO2=>2OH .70 % 29 H+HO2=>H2+O2 .69 % 10 OH+O=>O2+H H2O 75.57 % 1 H2+O=>OH+H 9.60 % 5 O2+H+M=>HO2+M 3.31 % 3 H2+OH=>H2O+H 3.07 % 7 O2+H+H2O=>HO2+H2O 2.06 % 9 O2+H=>OH+O 1.63 % 31 H+HO2=>2OH 1.12 % 29 H+HO2=>H2+O2 .79 % 10 OH+O=>O2+H H2O2 96.17 % 1 H2+O=>OH+H 2.43 % 2 OH+H=>H2+O H 85.08 % 1 H2+O=>OH+H 3.47 % 9 O2+H=>OH+O 2.68 % 3 H2+OH=>H2O+H 2.07 % 5 O2+H+M=>HO2+M 1.34 % 10 OH+O=>O2+H 1.22 % 31 H+HO2=>2OH .95 % 29 H+HO2=>H2+O2 .77 % 2 OH+H=>H2+O .66 % 7 O2+H+H2O=>HO2+H2O .65 % 27 H+OH+M=>H2O+M O 75.15 % 1 H2+O=>OH+H 5.61 % 5 O2+H+M=>HO2+M 4.80 % 9 O2+H=>OH+O 4.64 % 3 H2+OH=>H2O+H 2.40 % 31 H+HO2=>2OH 1.85 % 10 OH+O=>O2+H 1.79 % 7 O2+H+H2O=>HO2+H2O 1.73 % 29 H+HO2=>H2+O2 OH 86.63 % 1 H2+O=>OH+H 4.79 % 5 O2+H+M=>HO2+M 1.78 % 9 O2+H=>OH+O 1.53 % 7 O2+H+H2O=>HO2+H2O 1.44 % 2 OH+H=>H2+O .93 % 3 H2+OH=>H2O+H .69 % 10 OH+O=>O2+H .63 % 27 H+OH+M=>H2O+M HO2 87.25 % 1 H2+O=>OH+H 5.16 % 5 O2+H+M=>HO2+M 1.65 % 7 O2+H+H2O=>HO2+H2O 1.60 % 2 OH+H=>H2+O 1.39 % 9 O2+H=>OH+O .61 % 27 H+OH+M=>H2O+M .55 % 3 H2+OH=>H2O+H .54 % 10 OH+O=>O2+H N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 4 species assumed at QSS: H2 83.90 % 1 H2+O=>OH+H 3.67 % 9 O2+H=>OH+O 2.84 % 3 H2+OH=>H2O+H 2.68 % 5 O2+H+M=>HO2+M 1.41 % 10 OH+O=>O2+H 1.26 % 31 H+HO2=>2OH .98 % 29 H+HO2=>H2+O2 .86 % 7 O2+H+H2O=>HO2+H2O .72 % 27 H+OH+M=>H2O+M O2 88.51 % 1 H2+O=>OH+H 3.75 % 5 O2+H+M=>HO2+M 2.00 % 2 OH+H=>H2+O 1.23 % 3 H2+OH=>H2O+H 1.20 % 7 O2+H+H2O=>HO2+H2O .95 % 9 O2+H=>OH+O .69 % 31 H+HO2=>2OH H2O 89.00 % 1 H2+O=>OH+H 3.29 % 5 O2+H+M=>HO2+M 1.61 % 9 O2+H=>OH+O 1.50 % 2 OH+H=>H2+O 1.05 % 7 O2+H+H2O=>HO2+H2O 1.01 % 3 H2+OH=>H2O+H .62 % 10 OH+O=>O2+H H2O2 84.75 % 1 H2+O=>OH+H 6.30 % 5 O2+H+M=>HO2+M 2.02 % 7 O2+H+H2O=>HO2+H2O 1.74 % 9 O2+H=>OH+O 1.42 % 2 OH+H=>H2+O .77 % 3 H2+OH=>H2O+H .75 % 27 H+OH+M=>H2O+M .67 % 10 OH+O=>O2+H H 76.43 % 1 H2+O=>OH+H 5.86 % 9 O2+H=>OH+O 5.27 % 3 H2+OH=>H2O+H 2.55 % 31 H+HO2=>2OH 2.26 % 10 OH+O=>O2+H 2.24 % 5 O2+H+M=>HO2+M 1.89 % 29 H+HO2=>H2+O2 .72 % 7 O2+H+H2O=>HO2+H2O .63 % 27 H+OH+M=>H2O+M O 56.43 % 1 H2+O=>OH+H 16.56 % 5 O2+H+M=>HO2+M 5.30 % 7 O2+H+H2O=>HO2+H2O 5.00 % 3 H2+OH=>H2O+H 3.66 % 9 O2+H=>OH+O 3.14 % 2 OH+H=>H2+O 2.85 % 31 H+HO2=>2OH 1.94 % 29 H+HO2=>H2+O2 1.41 % 10 OH+O=>O2+H .82 % 27 H+OH+M=>H2O+M .72 % 39 2OH=>O+H2O .63 % 25 H+O+M=>OH+M OH 85.62 % 1 H2+O=>OH+H 3.68 % 5 O2+H+M=>HO2+M 2.63 % 9 O2+H=>OH+O 1.83 % 3 H2+OH=>H2O+H 1.18 % 7 O2+H+H2O=>HO2+H2O 1.02 % 2 OH+H=>H2+O 1.01 % 10 OH+O=>O2+H .75 % 31 H+HO2=>2OH .66 % 27 H+OH+M=>H2O+M .61 % 29 H+HO2=>H2+O2 HO2 88.15 % 1 H2+O=>OH+H 5.00 % 5 O2+H+M=>HO2+M 1.60 % 2 OH+H=>H2+O 1.60 % 7 O2+H+H2O=>HO2+H2O 1.15 % 9 O2+H=>OH+O .56 % 27 H+OH+M=>H2O+M N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 5 species assumed at QSS: H2 88.70 % 1 H2+O=>OH+H 4.32 % 5 O2+H+M=>HO2+M 1.82 % 2 OH+H=>H2+O 1.38 % 7 O2+H+H2O=>HO2+H2O 1.19 % 9 O2+H=>OH+O .53 % 3 H2+OH=>H2O+H .51 % 27 H+OH+M=>H2O+M O2 90.39 % 1 H2+O=>OH+H 3.68 % 5 O2+H+M=>HO2+M 1.53 % 2 OH+H=>H2+O 1.18 % 7 O2+H+H2O=>HO2+H2O 1.02 % 9 O2+H=>OH+O H2O 91.08 % 1 H2+O=>OH+H 3.23 % 5 O2+H+M=>HO2+M 1.84 % 2 OH+H=>H2+O 1.03 % 7 O2+H+H2O=>HO2+H2O .89 % 9 O2+H=>OH+O H2O2 84.75 % 1 H2+O=>OH+H 6.29 % 5 O2+H+M=>HO2+M 2.01 % 7 O2+H+H2O=>HO2+H2O 1.74 % 9 O2+H=>OH+O 1.42 % 2 OH+H=>H2+O .78 % 3 H2+OH=>H2O+H .75 % 27 H+OH+M=>H2O+M .67 % 10 OH+O=>O2+H H 87.04 % 1 H2+O=>OH+H 5.22 % 5 O2+H+M=>HO2+M 1.67 % 7 O2+H+H2O=>HO2+H2O 1.50 % 2 OH+H=>H2+O 1.44 % 9 O2+H=>OH+O .64 % 3 H2+OH=>H2O+H .62 % 27 H+OH+M=>H2O+M .56 % 10 OH+O=>O2+H O 85.49 % 1 H2+O=>OH+H 5.93 % 5 O2+H+M=>HO2+M 1.90 % 7 O2+H+H2O=>HO2+H2O 1.64 % 9 O2+H=>OH+O 1.47 % 2 OH+H=>H2+O .73 % 3 H2+OH=>H2O+H .70 % 27 H+OH+M=>H2O+M .63 % 10 OH+O=>O2+H OH 78.55 % 1 H2+O=>OH+H 9.40 % 5 O2+H+M=>HO2+M 3.01 % 7 O2+H+H2O=>HO2+H2O 2.60 % 9 O2+H=>OH+O 1.16 % 3 H2+OH=>H2O+H 1.11 % 27 H+OH+M=>H2O+M 1.00 % 10 OH+O=>O2+H .79 % 2 OH+H=>H2+O .50 % 25 H+O+M=>OH+M HO2 87.91 % 1 H2+O=>OH+H 4.81 % 5 O2+H+M=>HO2+M 1.54 % 7 O2+H+H2O=>HO2+H2O 1.53 % 2 OH+H=>H2+O 1.33 % 9 O2+H=>OH+O .59 % 3 H2+OH=>H2O+H .57 % 27 H+OH+M=>H2O+M .51 % 10 OH+O=>O2+H N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 6 species assumed at QSS: H2 77.02 % 1 H2+O=>OH+H 10.17 % 5 O2+H+M=>HO2+M 3.25 % 7 O2+H+H2O=>HO2+H2O 2.81 % 9 O2+H=>OH+O 1.25 % 3 H2+OH=>H2O+H 1.20 % 27 H+OH+M=>H2O+M 1.08 % 10 OH+O=>O2+H .64 % 2 OH+H=>H2+O .54 % 25 H+O+M=>OH+M O2 87.06 % 1 H2+O=>OH+H 5.22 % 5 O2+H+M=>HO2+M 1.67 % 7 O2+H+H2O=>HO2+H2O 1.47 % 2 OH+H=>H2+O 1.44 % 9 O2+H=>OH+O .64 % 3 H2+OH=>H2O+H .62 % 27 H+OH+M=>H2O+M .56 % 10 OH+O=>O2+H H2O 91.06 % 1 H2+O=>OH+H 3.23 % 5 O2+H+M=>HO2+M 1.83 % 2 OH+H=>H2+O 1.03 % 7 O2+H+H2O=>HO2+H2O .89 % 9 O2+H=>OH+O H2O2 87.34 % 1 H2+O=>OH+H 5.08 % 5 O2+H+M=>HO2+M 1.63 % 7 O2+H+H2O=>HO2+H2O 1.49 % 2 OH+H=>H2+O 1.40 % 9 O2+H=>OH+O .63 % 3 H2+OH=>H2O+H .60 % 27 H+OH+M=>H2O+M .54 % 10 OH+O=>O2+H H 87.90 % 1 H2+O=>OH+H 4.81 % 5 O2+H+M=>HO2+M 1.54 % 7 O2+H+H2O=>HO2+H2O 1.53 % 2 OH+H=>H2+O 1.33 % 9 O2+H=>OH+O .59 % 3 H2+OH=>H2O+H .57 % 27 H+OH+M=>H2O+M .51 % 10 OH+O=>O2+H O 94.92 % 1 H2+O=>OH+H 2.40 % 2 OH+H=>H2+O 1.22 % 5 O2+H+M=>HO2+M OH 77.97 % 1 H2+O=>OH+H 9.70 % 5 O2+H+M=>HO2+M 3.10 % 7 O2+H+H2O=>HO2+H2O 2.68 % 9 O2+H=>OH+O 1.20 % 3 H2+OH=>H2O+H 1.15 % 27 H+OH+M=>H2O+M 1.03 % 10 OH+O=>O2+H .73 % 2 OH+H=>H2+O .52 % 25 H+O+M=>OH+M HO2 87.91 % 1 H2+O=>OH+H 4.81 % 5 O2+H+M=>HO2+M 1.54 % 7 O2+H+H2O=>HO2+H2O 1.53 % 2 OH+H=>H2+O 1.33 % 9 O2+H=>OH+O .59 % 3 H2+OH=>H2O+H .57 % 27 H+OH+M=>H2O+M .51 % 10 OH+O=>O2+H N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 7 species assumed at QSS: H2 90.10 % 1 H2+O=>OH+H 3.72 % 5 O2+H+M=>HO2+M 1.73 % 2 OH+H=>H2+O 1.19 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O O2 90.02 % 1 H2+O=>OH+H 3.75 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.04 % 9 O2+H=>OH+O H2O 90.03 % 1 H2+O=>OH+H 3.75 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.04 % 9 O2+H=>OH+O H2O2 90.02 % 1 H2+O=>OH+H 3.75 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.04 % 9 O2+H=>OH+O H 67.39 % 1 H2+O=>OH+H 12.25 % 5 O2+H+M=>HO2+M 5.69 % 2 OH+H=>H2+O 3.92 % 7 O2+H+H2O=>HO2+H2O 3.39 % 9 O2+H=>OH+O 1.51 % 3 H2+OH=>H2O+H 1.45 % 27 H+OH+M=>H2O+M 1.31 % 10 OH+O=>O2+H .66 % 25 H+O+M=>OH+M .55 % 21 2H+M=>H2+M O 90.12 % 1 H2+O=>OH+H 3.71 % 5 O2+H+M=>HO2+M 1.72 % 2 OH+H=>H2+O 1.19 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O OH 90.11 % 1 H2+O=>OH+H 3.72 % 5 O2+H+M=>HO2+M 1.73 % 2 OH+H=>H2+O 1.19 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O HO2 58.84 % 1 H2+O=>OH+H 15.47 % 5 O2+H+M=>HO2+M 7.18 % 2 OH+H=>H2+O 4.95 % 7 O2+H+H2O=>HO2+H2O 4.28 % 9 O2+H=>OH+O 1.91 % 3 H2+OH=>H2O+H 1.83 % 27 H+OH+M=>H2O+M 1.65 % 10 OH+O=>O2+H .83 % 25 H+O+M=>OH+M .70 % 21 2H+M=>H2+M .52 % 29 H+HO2=>H2+O2 N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 8 species assumed at QSS: H2 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O O2 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O H2O 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O H2O2 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O H 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O O 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O OH 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O HO2 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O N2 No participating reactions! AR 100.00 % 1 H2+O=>OH+H *** For 9 species assumed at QSS: H2 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O O2 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O H2O 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O H2O2 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O H 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O O 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O OH 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O HO2 90.04 % 1 H2+O=>OH+H 3.74 % 5 O2+H+M=>HO2+M 1.74 % 2 OH+H=>H2+O 1.20 % 7 O2+H+H2O=>HO2+H2O 1.03 % 9 O2+H=>OH+O N2 No participating reactions! AR No participating reactions! *** For 10 species assumed at QSS: H2 81.66 % 1 H2+O=>OH+H 4.45 % 9 O2+H=>OH+O 3.17 % 5 O2+H+M=>HO2+M 3.04 % 3 H2+OH=>H2O+H 2.15 % 31 H+HO2=>2OH 1.72 % 10 OH+O=>O2+H 1.01 % 7 O2+H+H2O=>HO2+H2O .79 % 2 OH+H=>H2+O .54 % 27 H+OH+M=>H2O+M O2 63.57 % 1 H2+O=>OH+H 13.88 % 3 H2+OH=>H2O+H 5.94 % 5 O2+H+M=>HO2+M 4.99 % 31 H+HO2=>2OH 4.14 % 9 O2+H=>OH+O 1.90 % 7 O2+H+H2O=>HO2+H2O 1.59 % 10 OH+O=>O2+H 1.02 % 2 OH+H=>H2+O .81 % 29 H+HO2=>H2+O2 .57 % 27 H+OH+M=>H2O+M H2O 85.82 % 1 H2+O=>OH+H 3.28 % 3 H2+OH=>H2O+H 2.64 % 5 O2+H+M=>HO2+M 2.60 % 9 O2+H=>OH+O 1.00 % 10 OH+O=>O2+H .85 % 7 O2+H+H2O=>HO2+H2O .81 % 2 OH+H=>H2+O .69 % 29 H+HO2=>H2+O2 .64 % 31 H+HO2=>2OH .55 % 27 H+OH+M=>H2O+M H2O2 84.40 % 1 H2+O=>OH+H 5.20 % 5 O2+H+M=>HO2+M 3.94 % 3 H2+OH=>H2O+H 1.66 % 7 O2+H+H2O=>HO2+H2O 1.39 % 31 H+HO2=>2OH 1.10 % 2 OH+H=>H2+O .62 % 27 H+OH+M=>H2O+M H 43.06 % 3 H2+OH=>H2O+H 26.76 % 1 H2+O=>OH+H 12.35 % 31 H+HO2=>2OH 6.54 % 9 O2+H=>OH+O 2.52 % 10 OH+O=>O2+H 2.17 % 5 O2+H+M=>HO2+M 1.38 % 29 H+HO2=>H2+O2 1.26 % 39 2OH=>O+H2O 1.02 % 27 H+OH+M=>H2O+M .70 % 7 O2+H+H2O=>HO2+H2O O 84.11 % 1 H2+O=>OH+H 6.87 % 5 O2+H+M=>HO2+M 2.20 % 7 O2+H+H2O=>HO2+H2O 1.35 % 3 H2+OH=>H2O+H 1.09 % 2 OH+H=>H2+O 1.08 % 9 O2+H=>OH+O .83 % 27 H+OH+M=>H2O+M .53 % 31 H+HO2=>2OH OH 50.52 % 1 H2+O=>OH+H 13.59 % 5 O2+H+M=>HO2+M 12.47 % 31 H+HO2=>2OH 9.86 % 3 H2+OH=>H2O+H 4.35 % 7 O2+H+H2O=>HO2+H2O 3.04 % 29 H+HO2=>H2+O2 1.54 % 9 O2+H=>OH+O 1.24 % 33 H+HO2=>H2O+O 1.03 % 2 OH+H=>H2+O .60 % 37 O+HO2=>O2+OH .59 % 10 OH+O=>O2+H HO2 64.96 % 1 H2+O=>OH+H 14.28 % 3 H2+OH=>H2O+H 5.76 % 5 O2+H+M=>HO2+M 4.83 % 31 H+HO2=>2OH 3.27 % 9 O2+H=>OH+O 1.84 % 7 O2+H+H2O=>HO2+H2O 1.26 % 10 OH+O=>O2+H 1.13 % 2 OH+H=>H2+O .62 % 29 H+HO2=>H2+O2 N2 No participating reactions! AR No participating reactions! Some CSP articles : Lam S.H., Goussis D.A. Understanding complex chemical kinetics with computational singular perturbation 22nd Symp. Combust., 1988,931-941 Goussis D.A., Lam S.H. A study of homogeneous methanol oxidation kinetics using CSP 24th Symposium on Combustion, 1992, pp.113-120 Trevino C., Mendez F.R. Reduced kinetic mechanism for methane ignition 24th Symposium on Combustion, 1992, pp.121-127 Lam S.H. Using CSP to understand complex chemical kinetics Combust.Sci.Technol., 89, 375-404(1993) Lam S.H., Goussis D.A. The CSP method for simplifying kinetics Int. J. Chem. Kin., 26, 461-486(1994) === ILDM ====================================== Intrinsic Low Dimensional Manifold analysis enthalpy H = 2.055E+05 J/kg Cp = 1.439E+03 J/(kg*K) H/Cp = 142.8 K rho = 2.807E-04 gm/cm3 Specific mole fractions (Y/rho): H2 6.92230E-03 O2 5.30201E-03 H2O 3.76276E-03 H2O2 3.59394E-06 H 6.60693E-04 O 9.58378E-05 OH 7.68777E-05 HO2 3.04200E-06 N2 2.65898E-02 AR 3.53994E-15 1 eigenvalue= -2.80E+07 amplitude = .00 fast mode, relaxed 2 eigenvalue= -3.51E+06 amplitude = -.06 fast mode, relaxed 3 eigenvalue= -8.40E+05 amplitude = .36 fast mode, relaxed 4 eigenvalue= -4.44E+05 amplitude = -4.95 fast mode, OFF the manifold 5 eigenvalue= -3.53E+04 amplitude = 1.97 slow mode, OFF the manifold 6 eigenvalue= -3.53E+04 amplitude = 4.54 slow mode, OFF the manifold 7 eigenvalue= -9.03E-09 amplitude = .00 conservation relation 8 eigenvalue= 0.00E+00 amplitude = .00 conservation relation 9 eigenvalue= 0.00E+00 amplitude = .00 conservation relation 10 eigenvalue= 7.57E-09 amplitude = .00 conservation relation Summary: No of trajectories on the manifold : 7 (if FLIMIT= 1.000E+00) No of conserved quantities : 4 (if ZLIMIT= 1.000E+00) (number of elements= 4) No of fast time scales : 4 (if XLIMIT= -1.000E+05) => dimension of the manifold : 3 Dimension of the concentration space of kinetic systems is equal to the number of species. However, solution trajectories tend to move on low dimensional shells for two reasons: - element conservation relations decrease the real dimension of the system. - as a consequence of the existence of very fast time scales trajectories quickly move to slow manifolds. In the above tables "amplitude" shows a kind of distance of the trajectory from the nearest point on the manifold and "dimension of the manifold" is the dimension of the shell trajectory is on in the space of concentrations. Both numbers are rough approximations and for quick information only. PROJECTION MATRIX: a chemical interpretation Adding one unit of H2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 1.21 O2 -.05 H2O -.52 H2O2 .28 H .03 O .04 OH .02 HO2 .00 N2 .00 AR .00 Adding one unit of O2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -.03 O2 1.00 H2O .09 H2O2 -.05 H -.02 O .00 OH .00 HO2 .00 N2 .00 AR .00 Adding one unit of H2O changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -.13 O2 .03 H2O 1.30 H2O2 -.16 H -.01 O -.03 OH -.01 HO2 .00 N2 .00 AR .00 Adding one unit of H2O2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -.48 O2 .06 H2O 1.37 H2O2 .25 H -.28 O .01 OH .00 HO2 .00 N2 .00 AR .00 Adding one unit of H changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -1.52 O2 .34 H2O 3.77 H2O2 -2.04 H .67 O -.26 OH -.08 HO2 -.01 N2 .00 AR .00 Adding one unit of O changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -2.52 O2 1.02 H2O 4.90 H2O2 -2.73 H .82 O -.35 OH -.11 HO2 -.01 N2 .00 AR .00 Adding one unit of OH changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -2.08 O2 .42 H2O 4.27 H2O2 -1.88 H .48 O -.25 OH -.08 HO2 -.01 N2 .00 AR .00 Adding one unit of HO2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -1.55 O2 .54 H2O 2.94 H2O2 -.92 H .10 O -.13 OH -.04 HO2 .00 N2 .00 AR .00 Adding one unit of N2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .02 O2 -.01 H2O -.05 H2O2 .03 H .00 O .00 OH .00 HO2 .00 N2 1.00 AR .00 Adding one unit of AR changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .23 O2 -.06 H2O -.55 H2O2 .30 H .02 O .06 OH .01 HO2 .00 N2 .00 AR 1.00 Articles on Intrinsic Low Dimensional Manifolds Maas U., Pope S.B. Simplifying chemical kinetics: intrinsic low-dimensional manifolds in composition space Combust.Flame, 88, 239-264(1992) Maas U., Pope S.B. Implementation of simplified chemical kinetics based on intrinsic low-dimensional manifolds Proc. 24th Symp. (Int.) Combust., pp. 103-112(1992) Maas U., Pope S.B. Laminar flame calculations using simplified chemical kinetics based on intrinsic low-dimensional manifolds Proc. 25th Symp. (Int.) Combust., pp. 1349-1356(1994) Schmidt D., Maas U., Segatz J., Riedel U. Warnatz J. Simulation of laminar methane-air flames using automatically simplified chemical kinetics Comb.Sci.Tech., in press === THEDYM ================================= Mean thermodynamic properties : mean molecular weight : 23.033 gm/mole density : 2.807E-04 gm/cm3 enthalpy H = 4.734E+10 ergs/mole = 4.734E+03 J/mole internal energy U =-3.580E+10 ergs/mole = -3.580E+03 J/mole entropy S = 2.286E+09 ergs/(mole*K) = 2.286E+02 J/(mole*K) Gibbs free energy G =-2.239E+12 ergs/mole = -2.239E+05 J/mole Helmholtz free energy A =-2.322E+12 ergs/mole = -2.322E+05 J/mole specific heat at constant p Cp = 3.314E+08 ergs/(mole*K) = 3.314E+01 J/(mole*K) specific heat at constant V Cv = 2.483E+08 ergs/(mole*K) = 2.483E+01 J/(mole*K) enthalpy H = 2.055E+09 ergs/gm = 2.055E+05 J/kg internal energy U =-1.554E+09 ergs/gm = -1.554E+05 J/kg entropy S = 9.925E+07 ergs/(gm*K) = 9.925E+03 J/(kg*K) Gibbs free energy G =-9.720E+10 ergs/gm = -9.720E+06 J/kg Helmholtz free energy A =-1.008E+11 ergs/gm = -1.008E+07 J/kg specific heat at constant p Cp = 1.439E+07 ergs/(gm*K) = 1.439E+03 J/(kg*K) specific heat at constant V Cv = 1.078E+07 ergs/(gm*K) = 1.078E+03 J/(kg*K) ******************************************************************************* ------------ HEIGHT = 2.0933 cm ---------- temperature = 1500.00 K pressure = 1.000 atm Mass fractions : H2 5.02458E-03 O2 6.71181E-02 H2O 1.68827E-01 H2O2 3.37154E-04 H 1.65805E-03 O 5.69725E-03 OH 5.79875E-03 HO2 2.22561E-05 N2 7.45517E-01 AR 6.71332E-14 Concentrations (mole/cm**3) : H2 4.71748E-07 O2 3.97003E-07 H2O 1.77373E-06 H2O2 1.87607E-09 H 3.11342E-07 O 6.73984E-08 OH 6.45335E-08 HO2 1.27624E-10 N2 5.03709E-06 AR 3.18075E-19 Molar production rates (mole/(cm**3 * sec)) : H2 -8.57855E-02 O2 -3.77865E-02 H2O 6.80180E-02 H2O2 1.29767E-04 H 3.09755E-02 O 3.01389E-03 OH 4.31836E-03 HO2 -1.83633E-05 N2 0.00000E+00 AR 0.00000E+00 === HSEN =================================== Heat of formation sensitivities Heat-of-formation sensitivities of the concentration of H2 (normalized values) 1 -7.591E-01 H2O 2 3.415E-01 H 3 3.890E-02 O 4 3.244E-02 H2 5 1.336E-02 O2 6 2.754E-03 OH Heat-of-formation sensitivities of the concentration of O2 (normalized values) 1 -1.456E+00 H2O 2 4.146E-01 H 3 6.174E-02 O 4 5.768E-02 H2 5 2.579E-02 O2 6 5.442E-03 OH Heat-of-formation sensitivities of the concentration of H2O (normalized values) 1 2.279E-01 H2O 2 -1.162E-01 H 3 -1.245E-02 O 4 -9.989E-03 H2 5 -3.992E-03 O2 6 -7.608E-04 OH Heat-of-formation sensitivities of the calculated temperature (normalized values) 1 7.626E-01 H2O 2 -2.026E-01 H 3 -3.145E-02 O 4 -3.004E-02 H2 5 -1.365E-02 O2 6 -3.392E-03 OH === UNCAN ================================== Uncertainty analysis based on local sensitivities (i) Warnatz type uncertainty indices Uncertainty indices of reactions with respect to the concentration of H2O 1 2.10126E-02 7 O2+H+H2O=>HO2+H2O 2 1.39430E-02 5 O2+H+M=>HO2+M 3 8.90131E-03 9 O2+H=>OH+O 4 6.80684E-03 3 H2+OH=>H2O+H 5 2.24758E-03 1 H2+O=>OH+H 6 2.03866E-03 25 H+O+M=>OH+M 7 1.74861E-03 27 H+OH+M=>H2O+M 8 1.24596E-03 4 H2O+H=>H2+OH 9 8.39785E-04 2 OH+H=>H2+O 10 6.11940E-04 41 OH+HO2=>H2O+O2 11 4.59376E-04 10 OH+O=>O2+H 12 4.33294E-04 20 2OH(+M)=>H2O2(+M) 13 3.74189E-04 21 2H+M=>H2+M 14 2.51560E-04 37 O+HO2=>O2+OH 15 2.24699E-04 29 H+HO2=>H2+O2 16 1.06126E-04 39 2OH=>O+H2O 17 9.78954E-05 40 O+H2O=>2OH 18 8.66222E-05 19 H2O2(+M)=>2OH(+M) 19 6.43727E-05 13 H2O2+H=>OH+H2O 20 4.56833E-05 31 H+HO2=>2OH 21 4.47429E-05 33 H+HO2=>H2O+O 22 4.28414E-05 23 2H+H2=>2H2 23 2.17585E-05 17 H2O2+OH=>H2O+HO2 Uncertainty indices of reactions with respect to the concentration of O2 1 4.94698E-02 7 O2+H+H2O=>HO2+H2O 2 3.50363E-02 5 O2+H+M=>HO2+M 3 2.85629E-02 9 O2+H=>OH+O 4 1.85413E-02 3 H2+OH=>H2O+H 5 5.86348E-03 1 H2+O=>OH+H 6 3.11783E-03 4 H2O+H=>H2+OH 7 2.02179E-03 2 OH+H=>H2+O 8 1.77852E-03 25 H+O+M=>OH+M 9 1.45100E-03 10 OH+O=>O2+H 10 1.12159E-03 19 H2O2(+M)=>2OH(+M) 11 1.06255E-03 29 H+HO2=>H2+O2 12 9.15316E-04 41 OH+HO2=>H2O+O2 13 9.10644E-04 27 H+OH+M=>H2O+M 14 7.51735E-04 37 O+HO2=>O2+OH 15 6.66884E-04 31 H+HO2=>2OH 16 4.88266E-04 17 H2O2+OH=>H2O+HO2 17 3.07825E-04 20 2OH(+M)=>H2O2(+M) 18 3.00507E-04 21 2H+M=>H2+M 19 2.16844E-04 39 2OH=>O+H2O 20 1.59350E-04 13 H2O2+H=>OH+H2O 21 1.50650E-04 40 O+H2O=>2OH 22 8.94870E-05 11 H2O2+H=>HO2+H2 23 7.77663E-05 33 H+HO2=>H2O+O 24 5.65662E-05 23 2H+H2=>2H2 Uncertainty indices of reactions with respect to the calculated temperature 1 2.06578E-02 7 O2+H+H2O=>HO2+H2O 2 1.17119E-02 5 O2+H+M=>HO2+M 3 3.75213E-03 9 O2+H=>OH+O 4 3.41724E-03 25 H+O+M=>OH+M 5 2.68962E-03 27 H+OH+M=>H2O+M 6 2.08242E-03 3 H2+OH=>H2O+H 7 1.37598E-03 20 2OH(+M)=>H2O2(+M) 8 1.13120E-03 21 2H+M=>H2+M 9 1.07815E-03 1 H2+O=>OH+H 10 5.85860E-04 4 H2O+H=>H2+OH 11 4.65749E-04 2 OH+H=>H2+O 12 4.62092E-04 41 OH+HO2=>H2O+O2 13 1.88651E-04 10 OH+O=>O2+H 14 1.69853E-04 31 H+HO2=>2OH 15 1.38330E-04 19 H2O2(+M)=>2OH(+M) 16 1.24885E-04 37 O+HO2=>O2+OH 17 1.21903E-04 39 2OH=>O+H2O 18 1.21773E-04 40 O+H2O=>2OH 19 7.86032E-05 13 H2O2+H=>OH+H2O 20 7.35879E-05 23 2H+H2=>2H2 21 3.37579E-05 29 H+HO2=>H2+O2 ------------------------------------------------ (ii) Calculation of the variance of the solution H2O Concentration : 1.774E-06 mole/cm3 Variance of the concentration : 3.795E-08 mole/cm3 Square of variance (sigma**2) : 1.440E-15 Contribution of reactions to the sigma**2 : 1 8.18321E-16 56.82 % 7 O2+H+H2O=>HO2+H2O 2 3.60308E-16 25.02 % 5 O2+H+M=>HO2+M 3 1.46849E-16 10.20 % 9 O2+H=>OH+O 4 8.58728E-17 5.96 % 3 H2+OH=>H2O+H 5 9.36256E-18 .65 % 1 H2+O=>OH+H 6 7.70292E-18 .53 % 25 H+O+M=>OH+M 7 5.66697E-18 .39 % 27 H+OH+M=>H2O+M 8 2.87722E-18 .20 % 4 H2O+H=>H2+OH O2 Concentration : 3.970E-07 mole/cm3 Variance of the concentration : 2.132E-08 mole/cm3 Square of variance (sigma**2) : 4.544E-16 Contribution of reactions to the sigma**2 : 1 2.27225E-16 50.01 % 7 O2+H+H2O=>HO2+H2O 2 1.13976E-16 25.09 % 5 O2+H+M=>HO2+M 3 7.57500E-17 16.67 % 9 O2+H=>OH+O 4 3.19198E-17 7.03 % 3 H2+OH=>H2O+H 5 3.19219E-18 .70 % 1 H2+O=>OH+H 6 9.02573E-19 .20 % 4 H2O+H=>H2+OH TEMPERATURE : 1500.000 K Variance of the temperature : 28.353 K Square of variance (sigma**2) : 8.039E+02 Contribution of reactions to the sigma**2 : 1 5.65640E+02 70.36 % 7 O2+H+H2O=>HO2+H2O 2 1.81813E+02 22.62 % 5 O2+H+M=>HO2+M 3 1.86607E+01 2.32 % 9 O2+H=>OH+O 4 1.54783E+01 1.93 % 25 H+O+M=>OH+M 5 9.58857E+00 1.19 % 27 H+OH+M=>H2O+M 6 5.74786E+00 .72 % 3 H2+OH=>H2O+H 7 2.50955E+00 .31 % 20 2OH(+M)=>H2O2(+M) 8 1.69610E+00 .21 % 21 2H+M=>H2+M 9 1.54075E+00 .19 % 1 H2+O=>OH+H === SENS =================================== Sensitivity of species concentrations on rate coefficients Sensitivity of the concentration of H2 1 -4.85993E-01 9 O2+H=>OH+O 2 -4.29645E-01 3 H2+OH=>H2O+H 3 -3.04575E-01 1 H2+O=>OH+H 4 2.56107E-01 10 OH+O=>O2+H 5 2.32753E-01 4 H2O+H=>H2+OH 6 -2.11245E-01 5 O2+H+M=>HO2+M 7 1.48085E-01 2 OH+H=>H2+O 8 -7.39068E-02 7 O2+H+H2O=>HO2+H2O 9 -2.37201E-02 27 H+OH+M=>H2O+M 10 -2.21578E-02 40 O+H2O=>2OH 11 2.05440E-02 39 2OH=>O+H2O 12 -1.49829E-02 41 OH+HO2=>H2O+O2 13 1.48398E-02 31 H+HO2=>2OH 14 -1.15204E-02 25 H+O+M=>OH+M 15 4.17066E-03 37 O+HO2=>O2+OH 16 4.05437E-03 29 H+HO2=>H2+O2 17 -3.28473E-03 33 H+HO2=>H2O+O 18 -2.96096E-03 20 2OH(+M)=>H2O2(+M) 19 -1.92677E-03 13 H2O2+H=>OH+H2O 20 -1.20471E-03 19 H2O2(+M)=>2OH(+M) 21 1.10761E-03 11 H2O2+H=>HO2+H2 22 5.63915E-04 17 H2O2+OH=>H2O+HO2 23 -5.16109E-04 23 2H+H2=>2H2 24 -4.97742E-04 21 2H+M=>H2+M Sensitivity of the concentration of H2O 1 1.67889E-01 9 O2+H=>OH+O 2 1.28385E-01 3 H2+OH=>H2O+H 3 9.53820E-02 1 H2+O=>OH+H 4 9.46729E-02 5 O2+H+M=>HO2+M 5 -7.79793E-02 10 OH+O=>O2+H 6 -5.28757E-02 4 H2O+H=>H2+OH 7 3.56690E-02 7 O2+H+H2O=>HO2+H2O 8 -3.56385E-02 2 OH+H=>H2+O 9 1.18731E-02 27 H+OH+M=>H2O+M 10 7.06254E-03 25 H+O+M=>OH+M 11 -4.50375E-03 39 2OH=>O+H2O 12 -4.23809E-03 29 H+HO2=>H2+O2 13 4.15508E-03 41 OH+HO2=>H2O+O2 14 4.15445E-03 40 O+H2O=>2OH 15 2.94207E-03 20 2OH(+M)=>H2O2(+M) 16 2.54075E-03 21 2H+M=>H2+M 17 -1.70810E-03 37 O+HO2=>O2+OH 18 1.21415E-03 13 H2O2+H=>OH+H2O 19 -8.61640E-04 31 H+HO2=>2OH 20 8.43904E-04 33 H+HO2=>H2O+O 21 5.88167E-04 19 H2O2(+M)=>2OH(+M) 22 2.90894E-04 23 2H+H2=>2H2 23 -2.60407E-04 11 H2O2+H=>HO2+H2 Sensitivity of the calculated temperature on rate coefficients 1 7.95239E-02 5 O2+H+M=>HO2+M 2 7.07696E-02 9 O2+H=>OH+O 3 4.57543E-02 1 H2+O=>OH+H 4 3.92768E-02 3 H2+OH=>H2O+H 5 3.50667E-02 7 O2+H+H2O=>HO2+H2O 6 -3.20236E-02 10 OH+O=>O2+H 7 -2.48625E-02 4 H2O+H=>H2+OH 8 -1.97653E-02 2 OH+H=>H2+O 9 1.82626E-02 27 H+OH+M=>H2O+M 10 1.18383E-02 25 H+O+M=>OH+M 11 9.34294E-03 20 2OH(+M)=>H2O2(+M) 12 7.68087E-03 21 2H+M=>H2+M 13 -5.17329E-03 39 2OH=>O+H2O 14 5.16775E-03 40 O+H2O=>2OH 15 -3.20363E-03 31 H+HO2=>2OH 16 3.13761E-03 41 OH+HO2=>H2O+O2 17 1.48255E-03 13 H2O2+H=>OH+H2O 18 -9.39266E-04 19 H2O2(+M)=>2OH(+M) 19 -8.47975E-04 37 O+HO2=>O2+OH 20 -6.36714E-04 29 H+HO2=>H2+O2 21 4.99664E-04 23 2H+H2=>2H2 22 3.45104E-04 33 H+HO2=>H2O+O 23 8.93711E-05 45 2HO2=>H2O2+O2 === SENG =================================== Overall sensitivity study for the following species: H2O H2O2 No overall sens. # reaction 1 9.16252E-01 20 2OH(+M)=>H2O2(+M) 2 7.14309E-01 9 O2+H=>OH+O 3 2.44628E-01 3 H2+OH=>H2O+H 4 2.31446E-01 10 OH+O=>O2+H 5 1.96167E-01 13 H2O2+H=>OH+H2O 6 1.46040E-01 1 H2+O=>OH+H 7 8.89059E-02 19 H2O2(+M)=>2OH(+M) 8 5.84232E-02 40 O+H2O=>2OH 9 5.68321E-02 39 2OH=>O+H2O 10 4.23816E-02 4 H2O+H=>H2+OH 11 3.92916E-02 2 OH+H=>H2+O 12 2.24173E-02 17 H2O2+OH=>H2O+HO2 13 1.14513E-02 5 O2+H+M=>HO2+M 14 4.78273E-03 11 H2O2+H=>HO2+H2 15 2.85205E-03 27 H+OH+M=>H2O+M 16 1.56881E-03 7 O2+H+H2O=>HO2+H2O === RALI ================================== Search for rate limiting steps Rate limiting steps of the production rate of species H2O (list of the top 10 reactions) 1 3.43698E-01 3 H2+OH=>H2O+H 2 3.31016E-01 9 O2+H=>OH+O 3 2.65790E-01 1 H2+O=>OH+H 4 -2.38121E-01 4 H2O+H=>H2+OH 5 2.10222E-01 5 O2+H+M=>HO2+M 6 -2.09427E-01 10 OH+O=>O2+H 7 -1.61322E-01 2 OH+H=>H2+O 8 1.46995E-01 7 O2+H+H2O=>HO2+H2O 9 1.09388E-01 27 H+OH+M=>H2O+M 10 7.95245E-02 25 H+O+M=>OH+M === RIMP =================================== Importance of reactions: 1 7.43584E+04 31 H+HO2=>2OH 2 3.27872E+04 5 O2+H+M=>HO2+M 3 2.74414E+04 7 O2+H+H2O=>HO2+H2O 4 3.32966E+03 29 H+HO2=>H2+O2 5 1.33696E+03 33 H+HO2=>H2O+O 6 1.13608E+03 9 O2+H=>OH+O 7 1.11267E+03 17 H2O2+OH=>H2O+HO2 8 1.06057E+03 20 2OH(+M)=>H2O2(+M) 9 8.45362E+02 3 H2+OH=>H2O+H 10 5.90357E+02 1 H2+O=>OH+H 11 4.10698E+02 10 OH+O=>O2+H 12 2.37287E+02 11 H2O2+H=>HO2+H2 13 2.34535E+02 41 OH+HO2=>H2O+O2 14 2.23290E+02 37 O+HO2=>O2+OH 15 2.21161E+02 40 O+H2O=>2OH 16 2.13800E+02 4 H2O+H=>H2+OH 17 2.09388E+02 39 2OH=>O+H2O 18 1.91253E+02 13 H2O2+H=>OH+H2O 19 1.74845E+02 2 OH+H=>H2+O 20 1.14535E+02 19 H2O2(+M)=>2OH(+M) 21 1.47227E+00 15 H2O2+O=>OH+HO2 22 9.59590E-01 25 H+O+M=>OH+M 23 7.72200E-01 27 H+OH+M=>H2O+M 24 1.25835E-02 21 2H+M=>H2+M === PCAF =================================== Principal component analysis of the rate sensitivity matrix: No 1 eigenvalue : 1.41034E+05 eigenvector : 1 -7.26105E-01 31 H+HO2=>2OH 2 4.82154E-01 5 O2+H+M=>HO2+M 3 4.41099E-01 7 O2+H+H2O=>HO2+H2O 4 -1.53650E-01 29 H+HO2=>H2+O2 5 -9.73608E-02 33 H+HO2=>H2O+O 6 8.79626E-02 17 H2O2+OH=>H2O+HO2 7 -4.07779E-02 41 OH+HO2=>H2O+O2 8 4.06207E-02 11 H2O2+H=>HO2+H2 9 -3.97891E-02 37 O+HO2=>O2+OH No 2 eigenvalue : 2.16623E+03 eigenvector : 1 -5.93063E-01 9 O2+H=>OH+O 2 5.82691E-01 3 H2+OH=>H2O+H 3 3.56581E-01 10 OH+O=>O2+H 4 -2.93036E-01 4 H2O+H=>H2+OH 5 -1.77168E-01 40 O+H2O=>2OH 6 1.72388E-01 39 2OH=>O+H2O 7 -1.24981E-01 1 H2+O=>OH+H 8 1.02544E-01 20 2OH(+M)=>H2O2(+M) 9 6.80164E-02 2 OH+H=>H2+O 10 -3.54363E-02 13 H2O2+H=>OH+H2O 11 -3.36985E-02 19 H2O2(+M)=>2OH(+M) 12 -2.22700E-02 31 H+HO2=>2OH No 3 eigenvalue : 1.64009E+03 eigenvector : 1 -5.76120E-01 1 H2+O=>OH+H 2 4.76135E-01 9 O2+H=>OH+O 3 3.13532E-01 2 OH+H=>H2+O 4 -3.01337E-01 40 O+H2O=>2OH 5 2.93207E-01 39 2OH=>O+H2O 6 -2.86277E-01 10 OH+O=>O2+H 7 2.37951E-01 3 H2+OH=>H2O+H 8 -1.19666E-01 4 H2O+H=>H2+OH 9 9.93397E-02 20 2OH(+M)=>H2O2(+M) 10 -3.86574E-02 13 H2O2+H=>OH+H2O 11 -3.26455E-02 19 H2O2(+M)=>2OH(+M) 12 -2.30474E-02 25 H+O+M=>OH+M No 4 eigenvalue : 1.37895E+03 eigenvector : 1 -8.60730E-01 20 2OH(+M)=>H2O2(+M) 2 3.67342E-01 13 H2O2+H=>OH+H2O 3 2.82857E-01 19 H2O2(+M)=>2OH(+M) 4 1.23449E-01 17 H2O2+OH=>H2O+HO2 5 9.44208E-02 3 H2+OH=>H2O+H 6 -7.97012E-02 1 H2+O=>OH+H 7 5.67958E-02 11 H2O2+H=>HO2+H2 8 -5.46344E-02 40 O+H2O=>2OH 9 5.31604E-02 39 2OH=>O+H2O 10 -4.74843E-02 4 H2O+H=>H2+OH 11 4.33744E-02 2 OH+H=>H2+O No 5 eigenvalue : 1.33599E+01 eigenvector : 1 5.92565E-01 3 H2+OH=>H2O+H 2 5.03675E-01 1 H2+O=>OH+H 3 3.93459E-01 9 O2+H=>OH+O 4 -2.98001E-01 4 H2O+H=>H2+OH 5 -2.74107E-01 2 OH+H=>H2+O 6 -2.36568E-01 10 OH+O=>O2+H 7 9.49103E-02 40 O+H2O=>2OH 8 -9.23496E-02 39 2OH=>O+H2O 9 -3.80196E-02 27 H+OH+M=>H2O+M 10 -2.55027E-02 21 2H+M=>H2+M No 6 eigenvalue : 4.77401E-02 eigenvector : 1 -6.13958E-01 27 H+OH+M=>H2O+M 2 -3.95032E-01 25 H+O+M=>OH+M 3 -3.57142E-01 31 H+HO2=>2OH 4 -3.07881E-01 5 O2+H+M=>HO2+M 5 -2.81666E-01 7 O2+H+H2O=>HO2+H2O 6 -2.79382E-01 21 2H+M=>H2+M 7 -2.50037E-01 13 H2O2+H=>OH+H2O 8 -1.02452E-01 20 2OH(+M)=>H2O2(+M) 9 -7.50370E-02 29 H+HO2=>H2+O2 10 -4.78851E-02 33 H+HO2=>H2O+O 11 -4.12821E-02 17 H2O2+OH=>H2O+HO2 12 3.36682E-02 19 H2O2(+M)=>2OH(+M) 13 -3.35189E-02 3 H2+OH=>H2O+H Relation of reaction groups to reactions -------------------------------------------------- Threshold value for eigenvalues : 1.000E-04 Threshold value for eigenvectors : .100 reactions reaction groups 1 H2+O=>OH+H 2 3 5 2 OH+H=>H2+O 3 5 3 H2+OH=>H2O+H 2 3 5 4 H2O+H=>H2+OH 2 3 5 5 O2+H+M=>HO2+M 1 6 6 HO2+M=>O2+H+M 7 O2+H+H2O=>HO2+H2O 1 6 8 HO2+H2O=>O2+H+H2O 9 O2+H=>OH+O 2 3 5 10 OH+O=>O2+H 2 3 5 11 H2O2+H=>HO2+H2 12 HO2+H2=>H2O2+H 13 H2O2+H=>OH+H2O 4 6 14 OH+H2O=>H2O2+H 15 H2O2+O=>OH+HO2 16 OH+HO2=>H2O2+O 17 H2O2+OH=>H2O+HO2 4 18 H2O+HO2=>H2O2+OH 19 H2O2(+M)=>2OH(+M) 4 20 2OH(+M)=>H2O2(+M) 2 4 6 21 2H+M=>H2+M 6 22 H2+M=>2H+M 23 2H+H2=>2H2 24 2H2=>2H+H2 25 H+O+M=>OH+M 6 26 OH+M=>H+O+M 27 H+OH+M=>H2O+M 6 28 H2O+M=>H+OH+M 29 H+HO2=>H2+O2 1 30 H2+O2=>H+HO2 31 H+HO2=>2OH 1 6 32 2OH=>H+HO2 33 H+HO2=>H2O+O 34 H2O+O=>H+HO2 35 2O+M=>O2+M 36 O2+M=>2O+M 37 O+HO2=>O2+OH 38 O2+OH=>O+HO2 39 2OH=>O+H2O 2 3 40 O+H2O=>2OH 2 3 41 OH+HO2=>H2O+O2 42 H2O+O2=>OH+HO2 43 2HO2=>H2O2+O2 44 H2O2+O2=>2HO2 45 2HO2=>H2O2+O2 46 H2O2+O2=>2HO2 === ROPAD ================================== Rate-of-production analysis - detailed printout H2 Rate : -8.579E-02 No Contribution # reaction 1 -1.23956E-01 67.4 %C 3 H2+OH=>H2O+H 2 6.23373E-02 63.6 %P 4 H2O+H=>H2+OH 3 -5.98354E-02 32.6 %C 1 H2+O=>OH+H 4 3.25632E-02 33.2 %P 2 OH+H=>H2+O 5 1.70972E-03 1.7 %P 21 2H+M=>H2+M O2 Rate : -3.779E-02 No Contribution # reaction 1 -8.28634E-02 92.9 %C 9 O2+H=>OH+O 2 4.98218E-02 96.8 %P 10 OH+O=>O2+H 3 -3.32509E-03 3.7 %C 5 O2+H+M=>HO2+M 4 -3.04197E-03 3.4 %C 7 O2+H+H2O=>HO2+H2O 5 1.05962E-03 2.1 %P 29 H+HO2=>H2+O2 H2O Rate : 6.802E-02 No Contribution # reaction 1 1.23956E-01 79.2 %P 3 H2+OH=>H2O+H 2 -6.23373E-02 70.5 %C 4 H2O+H=>H2+OH 3 -2.60942E-02 29.5 %C 40 O+H2O=>2OH 4 2.53902E-02 16.2 %P 39 2OH=>O+H2O 5 3.75100E-03 2.4 %P 27 H+OH+M=>H2O+M 6 1.79377E-03 1.1 %P 13 H2O2+H=>OH+H2O H2O2 Rate : 1.298E-04 No Contribution # reaction 1 4.21841E-03 100.0 %P 20 2OH(+M)=>H2O2(+M) 2 -1.79377E-03 43.9 %C 13 H2O2+H=>OH+H2O 3 -1.38628E-03 33.9 %C 19 H2O2(+M)=>2OH(+M) 4 -6.06493E-04 14.8 %C 17 H2O2+OH=>H2O+HO2 5 -2.80081E-04 6.8 %C 11 H2O2+H=>HO2+H2 H Rate : 3.098E-02 No Contribution # reaction 1 1.23956E-01 53.1 %P 3 H2+OH=>H2O+H 2 -8.28634E-02 40.9 %C 9 O2+H=>OH+O 3 -6.23373E-02 30.8 %C 4 H2O+H=>H2+OH 4 5.98354E-02 25.6 %P 1 H2+O=>OH+H 5 4.98218E-02 21.3 %P 10 OH+O=>O2+H 6 -3.25632E-02 16.1 %C 2 OH+H=>H2+O 7 -5.00727E-03 2.5 %C 31 H+HO2=>2OH 8 -3.75100E-03 1.9 %C 27 H+OH+M=>H2O+M 9 -3.41944E-03 1.7 %C 21 2H+M=>H2+M 10 -3.32509E-03 1.6 %C 5 O2+H+M=>HO2+M 11 -3.04197E-03 1.5 %C 7 O2+H+H2O=>HO2+H2O 12 -2.41336E-03 1.2 %C 25 H+O+M=>OH+M 13 -1.79377E-03 .9 %C 13 H2O2+H=>OH+H2O O Rate : 3.014E-03 No Contribution # reaction 1 8.28634E-02 58.6 %P 9 O2+H=>OH+O 2 -5.98354E-02 43.2 %C 1 H2+O=>OH+H 3 -4.98218E-02 36.0 %C 10 OH+O=>O2+H 4 3.25632E-02 23.0 %P 2 OH+H=>H2+O 5 -2.60942E-02 18.8 %C 40 O+H2O=>2OH 6 2.53902E-02 17.9 %P 39 2OH=>O+H2O 7 -2.41336E-03 1.7 %C 25 H+O+M=>OH+M OH Rate : 4.318E-03 No Contribution # reaction 1 -1.23956E-01 45.9 %C 3 H2+OH=>H2O+H 2 8.28634E-02 30.2 %P 9 O2+H=>OH+O 3 6.23373E-02 22.7 %P 4 H2O+H=>H2+OH 4 5.98354E-02 21.8 %P 1 H2+O=>OH+H 5 5.21884E-02 19.0 %P 40 O+H2O=>2OH 6 -5.07804E-02 18.8 %C 39 2OH=>O+H2O 7 -4.98218E-02 18.4 %C 10 OH+O=>O2+H 8 -3.25632E-02 12.1 %C 2 OH+H=>H2+O 9 1.00145E-02 3.6 %P 31 H+HO2=>2OH 10 -8.43683E-03 3.1 %C 20 2OH(+M)=>H2O2(+M) 11 -3.75100E-03 1.4 %C 27 H+OH+M=>H2O+M 12 2.77255E-03 1.0 %P 19 H2O2(+M)=>2OH(+M) 13 2.41336E-03 .9 %P 25 H+O+M=>OH+M 14 1.79377E-03 .7 %P 13 H2O2+H=>OH+H2O HO2 Rate : -1.836E-05 No Contribution # reaction 1 -5.00727E-03 68.6 %C 31 H+HO2=>2OH 2 3.32509E-03 45.7 %P 5 O2+H+M=>HO2+M 3 3.04197E-03 41.8 %P 7 O2+H+H2O=>HO2+H2O 4 -1.05962E-03 14.5 %C 29 H+HO2=>H2+O2 5 -6.71432E-04 9.2 %C 33 H+HO2=>H2O+O 6 6.06493E-04 8.3 %P 17 H2O2+OH=>H2O+HO2 7 -2.81224E-04 3.9 %C 41 OH+HO2=>H2O+O2 8 2.80081E-04 3.8 %P 11 H2O2+H=>HO2+H2 9 -2.74394E-04 3.8 %C 37 O+HO2=>O2+OH N2 Rate : 0.000E+00 No Contribution # reaction --- No significant contribution --- AR Rate : 0.000E+00 No Contribution # reaction --- No significant contribution --- === ROPAB ================================== Rate-of-production analysis - brief printout H2 4 2 / 3 1 O2 10 / 9 H2O 3 ( 39 ) / 4 40 H2O2 20 / 13 19 17 ( 11) H 3 1 10 / 9 4 2 O 9 2 ( 39 ) / 1 10 40 OH 9 4 1 40 ( 31 ) / 3 39 10 ( 2) HO2 5 7 ( 17 ) / 31 ( 29 33) N2 --- No significant reaction --- AR --- No significant reaction --- === ATOMFLOW =============================== Fluxes of elements from species to species Net fluxes of element H absolute rel. 1 H2 => H2O 1.653E-01 mole/(cm3 sec) 1.0000 100.0% 2 H2 => H 1.425E-01 mole/(cm3 sec) .8620 58.00% 41.99% 3 OH => H2O 1.379E-01 mole/(cm3 sec) .8341 59.94% 36.83% 2.72% 4 H => OH 1.117E-01 mole/(cm3 sec) .6756 74.20% 18.60% 4.48% 5 H2O => OH 9.375E-02 mole/(cm3 sec) .5672 55.66% 44.33% 6 OH => H 9.114E-02 mole/(cm3 sec) .5515 54.66% 45.33% 7 H2O => H2 8.312E-02 mole/(cm3 sec) .5029 100.0% 8 H => H2 7.890E-02 mole/(cm3 sec) .4774 52.67% 41.27% 4.33% 9 H2 => OH 5.984E-02 mole/(cm3 sec) .3620 100.0% 10 OH => H2 3.256E-02 mole/(cm3 sec) .1970 100.0% 11 OH => H2O2 8.437E-03 mole/(cm3 sec) .0510 100.0% 12 H => HO2 6.460E-03 mole/(cm3 sec) .0391 51.46% 47.08% 1.44% 13 H => H2O 5.618E-03 mole/(cm3 sec) .0340 66.76% 21.28% 11.95% 14 HO2 => OH 5.282E-03 mole/(cm3 sec) .0320 94.80% 5.19% 15 H2O2 => OH 3.990E-03 mole/(cm3 sec) .0241 69.47% 29.96% 0.55% 16 H2O2 => H2O 3.200E-03 mole/(cm3 sec) .0194 74.73% 25.26% 17 HO2 => H2 1.060E-03 mole/(cm3 sec) .0064 100.0% 18 HO2 => H2O 9.527E-04 mole/(cm3 sec) .0058 70.48% 29.51% 19 H2O2 => HO2 6.134E-04 mole/(cm3 sec) .0037 65.91% 30.43% 3.59% 20 H2O2 => H2 3.734E-04 mole/(cm3 sec) .0023 100.0% 21 OH => HO2 2.024E-04 mole/(cm3 sec) .0012 99.88% 0.1% 0.01% 22 HO2 => H 5.559E-07 mole/(cm3 sec) .0000 51.21% 46.83% 1.95% 23 HO2 => H2O2 3.016E-07 mole/(cm3 sec) .0000 81.79% 8.1% 7.2% 24 H2 => HO2 1.470E-07 mole/(cm3 sec) .0000 100.0% 25 H2O => HO2 5.012E-08 mole/(cm3 sec) .0000 56.48% 43.51% 26 H2O => H2O2 4.889E-08 mole/(cm3 sec) .0000 99.98% 0.01% 27 H2 => H2O2 4.344E-08 mole/(cm3 sec) .0000 100.0% 28 H2O => H 2.833E-08 mole/(cm3 sec) .0000 99.90% 0.08% 0.01% Corrected fluxes of element H absolute rel. 1 H2 => H2O 8.216E-02 mole/(cm3 sec) 1.0000 2 H2 => H 6.357E-02 mole/(cm3 sec) .7738 3 OH => H2O 4.411E-02 mole/(cm3 sec) .5369 4 H2 => OH 2.727E-02 mole/(cm3 sec) .3319 5 H => OH 2.052E-02 mole/(cm3 sec) .2498 6 H => HO2 6.460E-03 mole/(cm3 sec) .0786 7 H => H2O 5.618E-03 mole/(cm3 sec) .0684 8 HO2 => OH 5.079E-03 mole/(cm3 sec) .0618 9 OH => H2O2 4.446E-03 mole/(cm3 sec) .0541 10 H2O2 => H2O 3.200E-03 mole/(cm3 sec) .0390 11 HO2 => H2 1.059E-03 mole/(cm3 sec) .0129 12 HO2 => H2O 9.526E-04 mole/(cm3 sec) .0116 13 H2O2 => HO2 6.131E-04 mole/(cm3 sec) .0075 14 H2O2 => H2 3.734E-04 mole/(cm3 sec) .0045 Net fluxes of element O absolute rel. 1 OH => H2O 1.534E-01 mole/(cm3 sec) 1.0000 80.80% 16.55% 2.44% 2 O => OH 8.844E-02 mole/(cm3 sec) .5766 67.65% 29.50% 2.72% 3 H2O => OH 8.843E-02 mole/(cm3 sec) .5765 70.49% 29.50% 4 O2 => OH 8.286E-02 mole/(cm3 sec) .5402 100.0% 5 O2 => O 8.286E-02 mole/(cm3 sec) .5402 100.0% 6 OH => O 5.795E-02 mole/(cm3 sec) .3778 56.18% 43.81% 7 O => O2 5.002E-02 mole/(cm3 sec) .3261 99.60% 0.36% 0.02% 8 OH => O2 5.001E-02 mole/(cm3 sec) .3260 99.62% 0.37% 9 O2 => HO2 1.273E-02 mole/(cm3 sec) .0830 52.22% 47.77% 10 HO2 => OH 1.020E-02 mole/(cm3 sec) .0665 98.20% 1.79% 11 OH => H2O2 8.437E-03 mole/(cm3 sec) .0550 100.0% 12 H2O2 => OH 4.581E-03 mole/(cm3 sec) .0299 60.52% 39.15% 0.32% 13 HO2 => O2 2.861E-03 mole/(cm3 sec) .0187 74.06% 13.10% 12.78% 14 H2O2 => H2O 2.198E-03 mole/(cm3 sec) .0143 81.60% 18.39% 15 H2O2 => HO2 1.399E-03 mole/(cm3 sec) .0091 57.82% 40.05% 2.1% 16 HO2 => H2O 8.589E-04 mole/(cm3 sec) .0056 78.17% 21.82% 17 HO2 => O 6.714E-04 mole/(cm3 sec) .0044 100.0% 18 OH => HO2 4.048E-04 mole/(cm3 sec) .0026 99.89% 0.1% 19 O => HO2 1.474E-05 mole/(cm3 sec) .0001 99.80% 0.19% 20 HO2 => H2O2 3.699E-07 mole/(cm3 sec) .0000 66.68% 17.61% 13.21% 21 H2O => HO2 4.285E-08 mole/(cm3 sec) .0000 66.06% 33.93% 22 H2O => H2O2 2.445E-08 mole/(cm3 sec) .0000 99.98% 0.01% Corrected fluxes of element O absolute rel. 1 OH => H2O 6.496E-02 mole/(cm3 sec) 1.0000 2 O2 => OH 3.285E-02 mole/(cm3 sec) .5058 3 O2 => O 3.285E-02 mole/(cm3 sec) .5056 4 O => OH 3.049E-02 mole/(cm3 sec) .4693 5 O2 => HO2 9.873E-03 mole/(cm3 sec) .1520 6 HO2 => OH 9.793E-03 mole/(cm3 sec) .1507 7 OH => H2O2 3.856E-03 mole/(cm3 sec) .0594 8 H2O2 => H2O 2.198E-03 mole/(cm3 sec) .0338 9 H2O2 => HO2 1.398E-03 mole/(cm3 sec) .0215 10 HO2 => H2O 8.589E-04 mole/(cm3 sec) .0132 11 HO2 => O 6.567E-04 mole/(cm3 sec) .0101 === CONNECT =================================== Investigation of the connection of species You are interested in how closely are the species connected kinetically to the core species below: H2O Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O 1 OH .84 2 H2 .52 3 H2O * .21 4 H -.17 5 O -.83 6 H2O2 -2.90 7 N2 -3.67 8 HO2 -3.71 9 O2 -5.88 Now let us add the highest ranked non-group member species to the group. (Calculation No 2) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH 1 OH * 3.77 2 H 2.91 3 H2O * 2.84 4 O2 2.57 5 O 2.35 6 H2 2.35 7 HO2 .73 8 H2O2 -.07 9 N2 -1.38 Now let us add the highest ranked non-group member species to the group. (Calculation No 3) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H 1 OH * 3.77 2 H * 2.93 3 H2O * 2.84 4 O2 2.58 5 H2 2.42 6 O 2.38 7 HO2 .73 8 H2O2 -.07 9 N2 -1.21 Now let us add the highest ranked non-group member species to the group. (Calculation No 4) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H O2 1 OH * 3.77 2 H * 2.94 3 H2O * 2.84 4 O2 * 2.58 5 H2 2.42 6 O 2.38 7 HO2 .73 8 H2O2 -.07 9 N2 -1.18 Now let us add the highest ranked non-group member species to the group. (Calculation No 5) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H O2 H2 1 OH * 3.77 2 H * 2.94 3 H2O * 2.84 4 O2 * 2.58 5 H2 * 2.42 6 O 2.38 7 HO2 .73 8 H2O2 -.07 9 N2 -1.18 Now let us add the highest ranked non-group member species to the group. (Calculation No 6) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H O2 H2 O 1 OH * 3.78 2 O * 3.37 3 H * 3.36 4 O2 * 3.06 5 H2O * 2.89 6 H2 * 2.82 7 HO2 .74 8 H2O2 -.07 9 N2 -1.11 Now let us add the highest ranked non-group member species to the group. (Calculation No 7) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H O2 H2 O HO2 1 HO2 * 5.20 2 O2 * 5.10 3 H2O * 4.45 4 N2 4.28 5 OH * 3.81 6 O * 3.39 7 H2O2 3.39 8 H * 3.37 9 H2 * 3.01 Now let us add the highest ranked non-group member species to the group. (Calculation No 8) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H O2 H2 O HO2 N2 1 HO2 * 5.20 2 O2 * 5.10 3 H2O * 4.45 4 N2 * 4.28 5 OH * 3.81 6 O * 3.39 7 H2O2 3.39 8 H * 3.37 9 H2 * 3.01 Now let us add the highest ranked non-group member species to the group. (Calculation No 9) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H O2 H2 O HO2 N2 H2O2 1 HO2 * 5.20 2 O2 * 5.10 3 H2O * 4.45 4 N2 * 4.28 5 OH * 4.00 6 H2O2 * 3.54 7 H * 3.41 8 O * 3.39 9 H2 * 3.01 Now let us add the highest ranked non-group member species to the group. (Calculation No 10) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H O2 H2 O HO2 N2 H2O2 AR 1 HO2 * 5.20 2 O2 * 5.10 3 H2O * 4.45 4 N2 * 4.28 5 OH * 4.00 6 H2O2 * 3.54 7 H * 3.41 8 O * 3.39 9 H2 * 3.01 No more species === LIFETIME =============================== Chemical lifetime of species: (sec) 1. N2 --- No consuming reaction, infinite lifetime --- 2. AR --- No consuming reaction, infinite lifetime --- 3. H2O 1.939E-05 4. O2 4.449E-06 5. H2 2.566E-06 6. H 1.536E-06 7. O 4.867E-07 8. H2O2 4.588E-07 9. OH 2.388E-07 10. HO2 1.750E-08 === QSSAS ================================== Instantaneous QSSA error of single species : relative error absolute error 1. H2O -7.436E+01 % -1.319E-06 mole/cm**3 2. H2 4.666E+01 % 2.201E-07 mole/cm**3 3. O2 4.235E+01 % 1.681E-07 mole/cm**3 4. H -1.529E+01 % -4.759E-08 mole/cm**3 5. H2O2 -3.174E+00 % -5.954E-11 mole/cm**3 6. O -2.176E+00 % -1.467E-09 mole/cm**3 7. OH -1.598E+00 % -1.031E-09 mole/cm**3 8. HO2 2.517E-01 % 3.213E-13 mole/cm**3 === QSSAG ================================== Instantaneous QSSA error of a group of species : relative error absolute error 1. H -2.108E+01 % -6.563E-08 mole/cm**3 2. OH -9.198E+00 % -5.936E-09 mole/cm**3 3. HO2 -6.284E-01 % -8.020E-13 mole/cm**3 === CSP ======================================== Computational Singular Perturbation (CSP) analysis Summary of eigenvalues : real unstable (ev>=0) : 1 complex stable (Re(ev)<0) : 0 complex unstable (Re(ev)>=0) : 0 real stable (ev<0) : 7 zero (ev<1.E-10) : 2 ---- Radical pointer ---- * Mode 1 (Eigenvalue: -5.71696E+07) --Single mode-- --Cumulative-- HO2 ( 1.000 ) HO2 ( 1.000 ) OH ( .000 ) OH ( .000 ) O2 ( .000 ) O2 ( .000 ) H2O2 ( .000 ) H2 ( .000 ) H ( .000 ) H2O ( .000 ) O ( .000 ) N2 ( .000 ) H2 ( .000 ) AR ( .000 ) H2O ( .000 ) O ( .000 ) AR ( .000 ) H ( .000 ) N2 ( .000 ) H2O2 ( .000 ) * Mode 2 (Eigenvalue: -5.57097E+06) --Single mode-- --Cumulative-- OH ( .907 ) HO2 ( .999 ) H2O2 ( .029 ) OH ( .907 ) H ( .028 ) H2O2 ( .029 ) O ( .017 ) H ( .028 ) H2 ( .007 ) O ( .017 ) H2O ( .006 ) H2 ( .007 ) O2 ( .005 ) H2O ( .006 ) HO2 ( .000 ) O2 ( .005 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 3 (Eigenvalue: -2.60188E+06) --Single mode-- --Cumulative-- O ( .743 ) HO2 ( .999 ) H ( .172 ) OH ( .903 ) H2 ( .041 ) O ( .760 ) O2 ( .036 ) H ( .201 ) H2O2 ( .012 ) H2 ( .048 ) OH ( -.004 ) O2 ( .041 ) H2O ( .000 ) H2O2 ( .041 ) HO2 ( .000 ) H2O ( .006 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 4 (Eigenvalue: -2.08014E+06) --Single mode-- --Cumulative-- H2O2 ( .956 ) HO2 ( 1.000 ) OH ( .022 ) H2O2 ( .997 ) H ( .007 ) OH ( .925 ) H2 ( .005 ) O ( .763 ) O2 ( .004 ) H ( .208 ) O ( .003 ) H2 ( .053 ) H2O ( .002 ) O2 ( .045 ) HO2 ( .000 ) H2O ( .009 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 5 (Eigenvalue: -2.95874E+05) --Single mode-- --Cumulative-- H2 ( .859 ) HO2 ( 1.000 ) O2 ( .320 ) H2O2 ( .998 ) H ( -.199 ) OH ( .932 ) H2O ( .032 ) H2 ( .912 ) O ( -.019 ) O ( .744 ) OH ( .006 ) O2 ( .366 ) H2O2 ( .001 ) H2O ( .040 ) HO2 ( .000 ) H ( .009 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) ^^^^^^^^^^^^^^^^ FAST TIMESCALES ^^^^^^^^^^^^^^^^^^^^^ ______________________________________________________ vvvvvvvvvvvvvvvv SLOW TIMESCALES vvvvvvvvvvvvvvvvvvvvv * Mode 6 (Eigenvalue: -1.07500E+05) --Single mode-- --Cumulative-- H ( .946 ) HO2 ( 1.000 ) O ( .238 ) H2O2 ( .998 ) H2 ( -.194 ) OH ( .992 ) OH ( .060 ) O ( .982 ) O2 ( -.040 ) H ( .955 ) H2O ( -.010 ) H2 ( .718 ) H2O2 ( .000 ) O2 ( .325 ) HO2 ( .000 ) H2O ( .030 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 7 (Eigenvalue: -1.42786E-06) --Single mode-- --Cumulative-- H2O ( .887 ) HO2 ( 1.000 ) H2 ( .126 ) H2O2 ( .998 ) H ( -.027 ) OH ( .991 ) O2 ( .011 ) O ( .985 ) O ( .003 ) H ( .928 ) OH ( -.001 ) H2O ( .918 ) H2O2 ( .000 ) H2 ( .844 ) HO2 ( .000 ) O2 ( .336 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 8 (Eigenvalue: 0.00000E+00) --Single mode-- --Cumulative-- N2 ( 1.000 ) N2 ( 1.000 ) AR ( .000 ) HO2 ( 1.000 ) HO2 ( .000 ) H2O2 ( .998 ) OH ( .000 ) OH ( .991 ) O ( .000 ) O ( .985 ) H ( .000 ) H ( .928 ) H2O2 ( .000 ) H2O ( .918 ) H2O ( .000 ) H2 ( .844 ) O2 ( .000 ) O2 ( .336 ) H2 ( .000 ) AR ( .000 ) * Mode 9 (Eigenvalue: 0.00000E+00) --Single mode-- --Cumulative-- AR ( 1.000 ) N2 ( 1.000 ) N2 ( .000 ) AR ( 1.000 ) HO2 ( .000 ) HO2 ( 1.000 ) OH ( .000 ) H2O2 ( .998 ) O ( .000 ) OH ( .991 ) H ( .000 ) O ( .985 ) H2O2 ( .000 ) H ( .928 ) H2O ( .000 ) H2O ( .918 ) O2 ( .000 ) H2 ( .844 ) H2 ( .000 ) O2 ( .336 ) * Mode 10 (Eigenvalue: 9.66863E-06) --Single mode-- --Cumulative-- O2 ( .664 ) H2 ( 1.000 ) H2 ( .156 ) O2 ( 1.000 ) H2O ( .082 ) H2O ( 1.000 ) H ( .072 ) H2O2 ( 1.000 ) O ( .015 ) H ( 1.000 ) OH ( .009 ) OH ( 1.000 ) H2O2 ( .002 ) HO2 ( 1.000 ) HO2 ( .000 ) N2 ( 1.000 ) AR ( .000 ) AR ( 1.000 ) N2 ( .000 ) O ( 1.000 ) ---- PARTICIPATION INDEX ---- Mode 1 Eigenvalue: -5.71696E+07 ( Amplitude: -2.10556E-05) Contributing reactions: 34.03 % 31 H+HO2=>2OH 22.60 % 5 O2+H+M=>HO2+M 20.68 % 7 O2+H+H2O=>HO2+H2O 7.20 % 29 H+HO2=>H2+O2 4.56 % 33 H+HO2=>H2O+O 4.16 % 17 H2O2+OH=>H2O+HO2 1.92 % 11 H2O2+H=>HO2+H2 1.91 % 41 OH+HO2=>H2O+O2 1.87 % 37 O+HO2=>O2+OH Mode 2 Eigenvalue: -5.57097E+06 ( Amplitude: 4.51779E-04) Contributing reactions: 23.37 % 3 H2+OH=>H2O+H 12.38 % 9 O2+H=>OH+O 11.75 % 4 H2O+H=>H2+OH 11.52 % 1 H2+O=>OH+H 9.94 % 40 O+H2O=>2OH 9.67 % 39 2OH=>O+H2O 7.45 % 10 OH+O=>O2+H 6.27 % 2 OH+H=>H2+O 2.06 % 20 2OH(+M)=>H2O2(+M) .95 % 5 O2+H+M=>HO2+M .87 % 7 O2+H+H2O=>HO2+H2O .68 % 19 H2O2(+M)=>2OH(+M) .60 % 27 H+OH+M=>H2O+M .59 % 13 H2O2+H=>OH+H2O .53 % 25 H+O+M=>OH+M Mode 3 Eigenvalue: -2.60188E+06 ( Amplitude: -9.14952E-03) Contributing reactions: 25.58 % 9 O2+H=>OH+O 20.21 % 1 H2+O=>OH+H 15.38 % 10 OH+O=>O2+H 11.00 % 2 OH+H=>H2+O 7.34 % 40 O+H2O=>2OH 7.15 % 39 2OH=>O+H2O 6.97 % 3 H2+OH=>H2O+H 3.50 % 4 H2O+H=>H2+OH .51 % 25 H+O+M=>OH+M Mode 4 Eigenvalue: -2.08014E+06 ( Amplitude: -1.00011E-03) Contributing reactions: 20.56 % 3 H2+OH=>H2O+H 18.64 % 9 O2+H=>OH+O 13.64 % 20 2OH(+M)=>H2O2(+M) 11.21 % 10 OH+O=>O2+H 10.34 % 4 H2O+H=>H2+OH 5.92 % 13 H2O2+H=>OH+H2O 4.48 % 19 H2O2(+M)=>2OH(+M) 3.78 % 40 O+H2O=>2OH 3.68 % 39 2OH=>O+H2O 2.04 % 17 H2O2+OH=>H2O+HO2 1.25 % 1 H2+O=>OH+H .89 % 11 H2O2+H=>HO2+H2 .81 % 5 O2+H+M=>HO2+M .74 % 7 O2+H+H2O=>HO2+H2O .68 % 2 OH+H=>H2+O Mode 5 Eigenvalue: -2.95874E+05 ( Amplitude: -1.41810E-01) Contributing reactions: 23.84 % 9 O2+H=>OH+O 23.03 % 3 H2+OH=>H2O+H 14.33 % 10 OH+O=>O2+H 13.55 % 1 H2+O=>OH+H 11.58 % 4 H2O+H=>H2+OH 7.38 % 2 OH+H=>H2+O 1.06 % 40 O+H2O=>2OH 1.03 % 39 2OH=>O+H2O 1.02 % 5 O2+H+M=>HO2+M .94 % 7 O2+H+H2O=>HO2+H2O .51 % 31 H+HO2=>2OH ^^^^^^^^^^^^^^^^ FAST TIMESCALES ^^^^^^^^^^^^^^^^^^^^^ ______________________________________________________ vvvvvvvvvvvvvvvv SLOW TIMESCALES vvvvvvvvvvvvvvvvvvvvv Mode 6 Eigenvalue: -1.07500E+05 ( Amplitude: -5.54896E-02) Contributing reactions: 19.25 % 9 O2+H=>OH+O 14.64 % 3 H2+OH=>H2O+H 12.25 % 1 H2+O=>OH+H 11.57 % 10 OH+O=>O2+H 7.36 % 4 H2O+H=>H2+OH 6.66 % 2 OH+H=>H2+O 4.55 % 5 O2+H+M=>HO2+M 4.29 % 27 H+OH+M=>H2O+M 4.17 % 7 O2+H+H2O=>HO2+H2O 3.06 % 20 2OH(+M)=>H2O2(+M) 2.97 % 25 H+O+M=>OH+M 2.26 % 40 O+H2O=>2OH 2.20 % 39 2OH=>O+H2O 1.75 % 21 2H+M=>H2+M 1.01 % 19 H2O2(+M)=>2OH(+M) .75 % 13 H2O2+H=>OH+H2O Mode 7 Eigenvalue: -1.42786E-06 ( Amplitude: -3.20139E-12) Contributing reactions: 15.97 % 1 H2+O=>OH+H 15.75 % 9 O2+H=>OH+O 12.19 % 20 2OH(+M)=>H2O2(+M) 9.47 % 10 OH+O=>O2+H 8.69 % 2 OH+H=>H2+O 6.92 % 40 O+H2O=>2OH 6.74 % 39 2OH=>O+H2O 4.32 % 13 H2O2+H=>OH+H2O 4.00 % 19 H2O2(+M)=>2OH(+M) 3.69 % 5 O2+H+M=>HO2+M 3.38 % 7 O2+H+H2O=>HO2+H2O 1.81 % 27 H+OH+M=>H2O+M 1.80 % 25 H+O+M=>OH+M 1.35 % 17 H2O2+OH=>H2O+HO2 .87 % 31 H+HO2=>2OH .82 % 21 2H+M=>H2+M .67 % 29 H+HO2=>H2+O2 .63 % 11 H2O2+H=>HO2+H2 Mode 8 Eigenvalue: 0.00000E+00 ( Amplitude: 0.00000E+00) Contributing reactions: No participating reactions! Mode 9 Eigenvalue: 0.00000E+00 ( Amplitude: 0.00000E+00) Contributing reactions: No participating reactions! Mode 10 Eigenvalue: 9.66863E-06 ( Amplitude: -1.64721E-12) Contributing reactions: 21.32 % 31 H+HO2=>2OH 12.84 % 5 O2+H+M=>HO2+M 11.91 % 3 H2+OH=>H2O+H 11.75 % 7 O2+H+H2O=>HO2+H2O 5.99 % 4 H2O+H=>H2+OH 5.64 % 1 H2+O=>OH+H 4.90 % 20 2OH(+M)=>H2O2(+M) 4.43 % 29 H+HO2=>H2+O2 3.07 % 2 OH+H=>H2+O 2.86 % 33 H+HO2=>H2O+O 2.84 % 13 H2O2+H=>OH+H2O 1.71 % 9 O2+H=>OH+O 1.62 % 17 H2O2+OH=>H2O+HO2 1.61 % 19 H2O2(+M)=>2OH(+M) 1.57 % 27 H+OH+M=>H2O+M 1.20 % 41 OH+HO2=>H2O+O2 1.17 % 37 O+HO2=>O2+OH 1.03 % 10 OH+O=>O2+H 1.01 % 25 H+O+M=>OH+M .78 % 11 H2O2+H=>HO2+H2 .55 % 21 2H+M=>H2+M ---- IMPORTANCE INDEX ---- *** For 1 species assumed at QSS: H2 73.74 % 1 H2+O=>OH+H 21.69 % 2 OH+H=>H2+O 2.95 % 3 H2+OH=>H2O+H 1.49 % 4 H2O+H=>H2+OH O2 79.68 % 1 H2+O=>OH+H 15.52 % 2 OH+H=>H2+O 2.83 % 9 O2+H=>OH+O 1.70 % 10 OH+O=>O2+H H2O 69.40 % 1 H2+O=>OH+H 22.78 % 2 OH+H=>H2+O 3.94 % 3 H2+OH=>H2O+H 1.98 % 4 H2O+H=>H2+OH .83 % 40 O+H2O=>2OH .81 % 39 2OH=>O+H2O H2O2 55.53 % 1 H2+O=>OH+H 44.04 % 2 OH+H=>H2+O H 58.70 % 2 OH+H=>H2+O 15.63 % 1 H2+O=>OH+H 9.22 % 3 H2+OH=>H2O+H 6.17 % 9 O2+H=>OH+O 4.64 % 4 H2O+H=>H2+OH 3.71 % 10 OH+O=>O2+H O 53.00 % 2 OH+H=>H2+O 38.49 % 1 H2+O=>OH+H 3.75 % 9 O2+H=>OH+O 2.25 % 10 OH+O=>O2+H 1.18 % 40 O+H2O=>2OH 1.15 % 39 2OH=>O+H2O OH 92.75 % 1 H2+O=>OH+H 1.79 % 3 H2+OH=>H2O+H 1.20 % 9 O2+H=>OH+O .90 % 4 H2O+H=>H2+OH .75 % 40 O+H2O=>2OH .73 % 39 2OH=>O+H2O .72 % 10 OH+O=>O2+H .64 % 2 OH+H=>H2+O HO2 58.19 % 1 H2+O=>OH+H 41.10 % 2 OH+H=>H2+O N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 2 species assumed at QSS: H2 66.73 % 1 H2+O=>OH+H 18.93 % 2 OH+H=>H2+O 6.07 % 3 H2+OH=>H2O+H 3.05 % 4 H2O+H=>H2+OH 1.34 % 9 O2+H=>OH+O 1.08 % 40 O+H2O=>2OH 1.05 % 39 2OH=>O+H2O .80 % 10 OH+O=>O2+H O2 77.26 % 1 H2+O=>OH+H 11.34 % 2 OH+H=>H2+O 4.81 % 9 O2+H=>OH+O 2.90 % 10 OH+O=>O2+H 1.30 % 3 H2+OH=>H2O+H .65 % 4 H2O+H=>H2+OH .55 % 40 O+H2O=>2OH .54 % 39 2OH=>O+H2O H2O 83.04 % 1 H2+O=>OH+H 5.44 % 2 OH+H=>H2+O 3.91 % 3 H2+OH=>H2O+H 2.36 % 9 O2+H=>OH+O 1.97 % 4 H2O+H=>H2+OH 1.42 % 10 OH+O=>O2+H H2O2 85.31 % 1 H2+O=>OH+H 12.41 % 2 OH+H=>H2+O H 60.81 % 1 H2+O=>OH+H 9.11 % 3 H2+OH=>H2O+H 7.15 % 9 O2+H=>OH+O 4.58 % 4 H2O+H=>H2+OH 4.30 % 10 OH+O=>O2+H 3.86 % 2 OH+H=>H2+O 3.25 % 40 O+H2O=>2OH 3.16 % 39 2OH=>O+H2O .70 % 27 H+OH+M=>H2O+M .67 % 20 2OH(+M)=>H2O2(+M) .59 % 5 O2+H+M=>HO2+M .54 % 7 O2+H+H2O=>HO2+H2O O 75.45 % 1 H2+O=>OH+H 8.39 % 9 O2+H=>OH+O 5.05 % 10 OH+O=>O2+H 4.96 % 2 OH+H=>H2+O 2.06 % 40 O+H2O=>2OH 2.01 % 39 2OH=>O+H2O .98 % 3 H2+OH=>H2O+H OH 86.15 % 1 H2+O=>OH+H 10.62 % 2 OH+H=>H2+O 1.48 % 9 O2+H=>OH+O .89 % 10 OH+O=>O2+H HO2 85.58 % 1 H2+O=>OH+H 12.45 % 2 OH+H=>H2+O N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 3 species assumed at QSS: H2 62.09 % 1 H2+O=>OH+H 20.34 % 2 OH+H=>H2+O 5.51 % 3 H2+OH=>H2O+H 4.95 % 9 O2+H=>OH+O 2.98 % 10 OH+O=>O2+H 2.77 % 4 H2O+H=>H2+OH O2 81.50 % 1 H2+O=>OH+H 10.99 % 2 OH+H=>H2+O 2.37 % 9 O2+H=>OH+O 1.91 % 3 H2+OH=>H2O+H 1.42 % 10 OH+O=>O2+H .96 % 4 H2O+H=>H2+OH H2O 83.01 % 1 H2+O=>OH+H 5.38 % 2 OH+H=>H2+O 3.79 % 3 H2+OH=>H2O+H 2.63 % 9 O2+H=>OH+O 1.91 % 4 H2O+H=>H2+OH 1.58 % 10 OH+O=>O2+H H2O2 85.07 % 1 H2+O=>OH+H 12.24 % 2 OH+H=>H2+O .54 % 9 O2+H=>OH+O .53 % 3 H2+OH=>H2O+H H 79.69 % 1 H2+O=>OH+H 5.20 % 3 H2+OH=>H2O+H 3.94 % 9 O2+H=>OH+O 2.97 % 2 OH+H=>H2+O 2.62 % 4 H2O+H=>H2+OH 2.37 % 10 OH+O=>O2+H .70 % 20 2OH(+M)=>H2O2(+M) .51 % 27 H+OH+M=>H2O+M O 86.22 % 1 H2+O=>OH+H 7.99 % 2 OH+H=>H2+O 1.71 % 9 O2+H=>OH+O 1.52 % 3 H2+OH=>H2O+H 1.03 % 10 OH+O=>O2+H .76 % 4 H2O+H=>H2+OH OH 86.47 % 1 H2+O=>OH+H 10.85 % 2 OH+H=>H2+O .95 % 9 O2+H=>OH+O .57 % 10 OH+O=>O2+H HO2 85.31 % 1 H2+O=>OH+H 12.22 % 2 OH+H=>H2+O .58 % 3 H2+OH=>H2O+H N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 4 species assumed at QSS: H2 30.80 % 2 OH+H=>H2+O 28.46 % 1 H2+O=>OH+H 12.36 % 9 O2+H=>OH+O 12.18 % 3 H2+OH=>H2O+H 7.43 % 10 OH+O=>O2+H 6.13 % 4 H2O+H=>H2+OH O2 83.25 % 1 H2+O=>OH+H 11.46 % 2 OH+H=>H2+O 1.61 % 9 O2+H=>OH+O 1.56 % 3 H2+OH=>H2O+H .97 % 10 OH+O=>O2+H .79 % 4 H2O+H=>H2+OH H2O 85.54 % 1 H2+O=>OH+H 9.39 % 2 OH+H=>H2+O 1.48 % 9 O2+H=>OH+O 1.39 % 3 H2+OH=>H2O+H .89 % 10 OH+O=>O2+H .70 % 4 H2O+H=>H2+OH H2O2 86.39 % 1 H2+O=>OH+H 6.25 % 2 OH+H=>H2+O 2.18 % 3 H2+OH=>H2O+H 2.11 % 9 O2+H=>OH+O 1.27 % 10 OH+O=>O2+H 1.10 % 4 H2O+H=>H2+OH H 83.23 % 1 H2+O=>OH+H 7.17 % 2 OH+H=>H2+O 2.72 % 3 H2+OH=>H2O+H 2.48 % 9 O2+H=>OH+O 1.49 % 10 OH+O=>O2+H 1.37 % 4 H2O+H=>H2+OH O 85.77 % 1 H2+O=>OH+H 6.26 % 2 OH+H=>H2+O 2.30 % 3 H2+OH=>H2O+H 2.15 % 9 O2+H=>OH+O 1.29 % 10 OH+O=>O2+H 1.16 % 4 H2O+H=>H2+OH OH 86.02 % 1 H2+O=>OH+H 6.96 % 2 OH+H=>H2+O 2.04 % 3 H2+OH=>H2O+H 1.92 % 9 O2+H=>OH+O 1.16 % 10 OH+O=>O2+H 1.02 % 4 H2O+H=>H2+OH HO2 86.65 % 1 H2+O=>OH+H 10.87 % 2 OH+H=>H2+O .74 % 9 O2+H=>OH+O .70 % 3 H2+OH=>H2O+H N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 5 species assumed at QSS: H2 88.27 % 1 H2+O=>OH+H 9.93 % 2 OH+H=>H2+O O2 91.64 % 1 H2+O=>OH+H 7.93 % 2 OH+H=>H2+O H2O 87.62 % 1 H2+O=>OH+H 11.74 % 2 OH+H=>H2+O H2O2 87.09 % 1 H2+O=>OH+H 11.16 % 2 OH+H=>H2+O H 84.09 % 1 H2+O=>OH+H 12.55 % 2 OH+H=>H2+O .80 % 9 O2+H=>OH+O .61 % 3 H2+OH=>H2O+H O 85.90 % 1 H2+O=>OH+H 11.49 % 2 OH+H=>H2+O .62 % 9 O2+H=>OH+O OH 86.24 % 1 H2+O=>OH+H 11.51 % 2 OH+H=>H2+O .53 % 9 O2+H=>OH+O HO2 89.94 % 1 H2+O=>OH+H 9.79 % 2 OH+H=>H2+O N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 6 species assumed at QSS: H2 95.04 % 1 H2+O=>OH+H 4.96 % 2 OH+H=>H2+O O2 91.43 % 1 H2+O=>OH+H 8.57 % 2 OH+H=>H2+O H2O 88.12 % 1 H2+O=>OH+H 11.88 % 2 OH+H=>H2+O H2O2 90.48 % 1 H2+O=>OH+H 9.52 % 2 OH+H=>H2+O H 90.17 % 1 H2+O=>OH+H 9.83 % 2 OH+H=>H2+O O 80.27 % 1 H2+O=>OH+H 19.73 % 2 OH+H=>H2+O OH 91.39 % 1 H2+O=>OH+H 8.61 % 2 OH+H=>H2+O HO2 90.47 % 1 H2+O=>OH+H 9.53 % 2 OH+H=>H2+O N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 7 species assumed at QSS: H2 91.23 % 1 H2+O=>OH+H 8.77 % 2 OH+H=>H2+O O2 90.98 % 1 H2+O=>OH+H 9.02 % 2 OH+H=>H2+O H2O 89.32 % 1 H2+O=>OH+H 10.68 % 2 OH+H=>H2+O H2O2 90.81 % 1 H2+O=>OH+H 9.19 % 2 OH+H=>H2+O H 90.80 % 1 H2+O=>OH+H 9.20 % 2 OH+H=>H2+O O 91.77 % 1 H2+O=>OH+H 8.23 % 2 OH+H=>H2+O OH 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O HO2 90.89 % 1 H2+O=>OH+H 9.11 % 2 OH+H=>H2+O N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 8 species assumed at QSS: H2 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O O2 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O H2O 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O H2O2 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O H 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O O 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O OH 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O HO2 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O N2 No participating reactions! AR 100.00 % 1 H2+O=>OH+H *** For 9 species assumed at QSS: H2 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O O2 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O H2O 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O H2O2 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O H 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O O 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O OH 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O HO2 90.90 % 1 H2+O=>OH+H 9.10 % 2 OH+H=>H2+O N2 No participating reactions! AR No participating reactions! *** For 10 species assumed at QSS: H2 83.47 % 1 H2+O=>OH+H 10.35 % 2 OH+H=>H2+O 2.27 % 9 O2+H=>OH+O 1.36 % 10 OH+O=>O2+H .95 % 3 H2+OH=>H2O+H O2 38.69 % 1 H2+O=>OH+H 15.58 % 3 H2+OH=>H2O+H 14.57 % 2 OH+H=>H2+O 7.93 % 9 O2+H=>OH+O 7.83 % 4 H2O+H=>H2+OH 4.77 % 10 OH+O=>O2+H 2.73 % 40 O+H2O=>2OH 2.65 % 39 2OH=>O+H2O 1.07 % 20 2OH(+M)=>H2O2(+M) .94 % 31 H+HO2=>2OH .55 % 13 H2O2+H=>OH+H2O H2O 82.86 % 1 H2+O=>OH+H 7.92 % 2 OH+H=>H2+O 2.89 % 9 O2+H=>OH+O 1.91 % 3 H2+OH=>H2O+H 1.73 % 10 OH+O=>O2+H .96 % 4 H2O+H=>H2+OH H2O2 80.55 % 1 H2+O=>OH+H 14.67 % 2 OH+H=>H2+O 1.55 % 3 H2+OH=>H2O+H 1.15 % 9 O2+H=>OH+O .78 % 4 H2O+H=>H2+OH .69 % 10 OH+O=>O2+H H 39.28 % 1 H2+O=>OH+H 16.05 % 3 H2+OH=>H2O+H 10.21 % 2 OH+H=>H2+O 8.88 % 9 O2+H=>OH+O 8.07 % 4 H2O+H=>H2+OH 5.34 % 10 OH+O=>O2+H 4.69 % 40 O+H2O=>2OH 4.56 % 39 2OH=>O+H2O .74 % 31 H+HO2=>2OH .67 % 20 2OH(+M)=>H2O2(+M) O 34.45 % 1 H2+O=>OH+H 23.49 % 2 OH+H=>H2+O 17.38 % 3 H2+OH=>H2O+H 8.74 % 4 H2O+H=>H2+OH 6.50 % 9 O2+H=>OH+O 3.91 % 10 OH+O=>O2+H 1.87 % 40 O+H2O=>2OH 1.82 % 39 2OH=>O+H2O OH 66.79 % 1 H2+O=>OH+H 23.02 % 2 OH+H=>H2+O 1.27 % 40 O+H2O=>2OH 1.24 % 39 2OH=>O+H2O 1.07 % 3 H2+OH=>H2O+H 1.01 % 31 H+HO2=>2OH .94 % 5 O2+H+M=>HO2+M .86 % 7 O2+H+H2O=>HO2+H2O .67 % 9 O2+H=>OH+O .54 % 4 H2O+H=>H2+OH .52 % 20 2OH(+M)=>H2O2(+M) HO2 51.95 % 1 H2+O=>OH+H 13.51 % 2 OH+H=>H2+O 9.90 % 3 H2+OH=>H2O+H 4.98 % 4 H2O+H=>H2+OH 4.97 % 40 O+H2O=>2OH 4.84 % 39 2OH=>O+H2O 4.13 % 9 O2+H=>OH+O 2.49 % 10 OH+O=>O2+H 1.06 % 20 2OH(+M)=>H2O2(+M) .79 % 31 H+HO2=>2OH N2 No participating reactions! AR No participating reactions! === ILDM ====================================== Intrinsic Low Dimensional Manifold analysis enthalpy H = -9.449E+04 J/kg Cp = 1.578E+03 J/(kg*K) H/Cp = -59.9 K rho = 1.893E-04 gm/cm3 Specific mole fractions (Y/rho): H2 2.49243E-03 O2 2.09752E-03 H2O 9.37129E-03 H2O2 9.91201E-06 H 1.64494E-03 O 3.56092E-04 OH 3.40955E-04 HO2 6.74288E-07 N2 2.66129E-02 AR 1.68051E-15 1 eigenvalue= -5.72E+07 amplitude = .00 fast mode, relaxed 2 eigenvalue= -5.57E+06 amplitude = .00 fast mode, relaxed 3 eigenvalue= -2.60E+06 amplitude = .19 fast mode, relaxed 4 eigenvalue= -2.08E+06 amplitude = .03 fast mode, relaxed 5 eigenvalue= -3.01E+05 amplitude = -23.60 fast mode, OFF the manifold 6 eigenvalue= -9.64E+04 amplitude = -27.50 slow mode, OFF the manifold 7 eigenvalue= 0.00E+00 amplitude = .00 conservation relation 8 eigenvalue= 0.00E+00 amplitude = .00 conservation relation 9 eigenvalue= 3.59E-08 amplitude = .00 conservation relation 10 eigenvalue= 3.59E-08 amplitude = .00 conservation relation Summary: No of trajectories on the manifold : 8 (if FLIMIT= 1.000E+00) No of conserved quantities : 4 (if ZLIMIT= 1.000E+00) (number of elements= 4) No of fast time scales : 5 (if XLIMIT= -1.000E+05) => dimension of the manifold : 2 PROJECTION MATRIX: a chemical interpretation Adding one unit of H2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -.52 O2 -.70 H2O .74 H2O2 .09 H 1.19 O .29 OH .19 HO2 .00 N2 .00 AR .00 Adding one unit of O2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .38 O2 1.21 H2O -.08 H2O2 -.11 H -.34 O -.06 OH -.05 HO2 .00 N2 .00 AR .00 Adding one unit of H2O changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -.12 O2 -.09 H2O 1.02 H2O2 .03 H .08 O .04 OH .04 HO2 .00 N2 .00 AR .00 Adding one unit of H2O2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .15 O2 .52 H2O 1.10 H2O2 -.02 H -.43 O -.07 OH -.03 HO2 .00 N2 .00 AR .00 Adding one unit of H changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -.38 O2 -.36 H2O .17 H2O2 .05 H 1.17 O .28 OH .17 HO2 .00 N2 .00 AR .00 Adding one unit of O changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .07 O2 .60 H2O -.24 H2O2 -.05 H .39 O .10 OH .05 HO2 .00 N2 .00 AR .00 Adding one unit of OH changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -.01 O2 .26 H2O .41 H2O2 -.01 H .19 O .06 OH .04 HO2 .00 N2 .00 AR .00 Adding one unit of HO2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .33 O2 .87 H2O .62 H2O2 -.07 H -.69 O -.14 OH -.08 HO2 .00 N2 .00 AR .00 Adding one unit of N2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .06 O2 .03 H2O -.04 H2O2 .00 H -.05 O -.01 OH -.01 HO2 .00 N2 1.00 AR .00 Adding one unit of AR changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 ****** O2 ****** H2O ****** H2O2 ****** H ****** O ****** OH ****** HO2 ****** N2 .00 AR 1.00 === THEDYM ================================= Mean thermodynamic properties : mean molecular weight : 23.296 gm/mole density : 1.893E-04 gm/cm3 enthalpy H =-2.201E+10 ergs/mole = -2.201E+03 J/mole internal energy U =-1.467E+11 ergs/mole = -1.467E+04 J/mole entropy S = 2.463E+09 ergs/(mole*K) = 2.463E+02 J/(mole*K) Gibbs free energy G =-3.717E+12 ergs/mole = -3.717E+05 J/mole Helmholtz free energy A =-3.842E+12 ergs/mole = -3.842E+05 J/mole specific heat at constant p Cp = 3.677E+08 ergs/(mole*K) = 3.677E+01 J/(mole*K) specific heat at constant V Cv = 2.845E+08 ergs/(mole*K) = 2.845E+01 J/(mole*K) enthalpy H =-9.449E+08 ergs/gm = -9.449E+04 J/kg internal energy U =-6.298E+09 ergs/gm = -6.298E+05 J/kg entropy S = 1.057E+08 ergs/(gm*K) = 1.057E+04 J/(kg*K) Gibbs free energy G =-1.596E+11 ergs/gm = -1.596E+07 J/kg Helmholtz free energy A =-1.649E+11 ergs/gm = -1.649E+07 J/kg specific heat at constant p Cp = 1.578E+07 ergs/(gm*K) = 1.578E+03 J/(kg*K) specific heat at constant V Cv = 1.221E+07 ergs/(gm*K) = 1.221E+03 J/(kg*K) ******************************************************************************* ------------ HEIGHT = 2.1690 cm ---------- temperature = 2000.00 K pressure = 1.000 atm Mass fractions : H2 2.86756E-03 O2 2.84930E-02 H2O 2.08845E-01 H2O2 4.68733E-05 H 7.20136E-04 O 3.30767E-03 OH 9.90427E-03 HO2 5.76837E-06 N2 7.45809E-01 AR 7.15337E-14 Concentrations (mole/cm**3) : H2 2.06211E-07 O2 1.29087E-07 H2O 1.68058E-06 H2O2 1.99772E-10 H 1.03572E-07 O 2.99706E-08 OH 8.44232E-08 HO2 2.53354E-11 N2 3.85957E-06 AR 2.59593E-19 Molar production rates (mole/(cm**3 * sec)) : H2 -3.35842E-04 O2 -6.74348E-04 H2O 1.06943E-03 H2O2 -7.00803E-05 H -2.11610E-03 O -3.69315E-04 OH 7.89421E-04 HO2 -3.40516E-07 N2 0.00000E+00 AR 0.00000E+00 === HSEN =================================== Heat of formation sensitivities Heat-of-formation sensitivities of the concentration of H2 (normalized values) 1 1.611E+00 H2O 2 -9.159E-02 H 3 -5.704E-02 H2 4 -3.677E-02 O 5 -2.868E-02 O2 6 -8.234E-03 OH Heat-of-formation sensitivities of the concentration of O2 (normalized values) 1 5.131E-01 H2O 2 -3.572E-02 H 3 -1.836E-02 H2 4 -1.158E-02 O 5 -9.191E-03 O2 6 -3.147E-03 OH Heat-of-formation sensitivities of the concentration of H2O (normalized values) 1 -3.284E-01 H2O 2 2.037E-02 H 3 1.168E-02 H2 4 7.169E-03 O 5 5.855E-03 O2 6 1.816E-03 OH Heat-of-formation sensitivities of the calculated temperature (normalized values) 1 4.772E-01 H2O 2 -2.811E-02 H 3 -1.698E-02 H2 4 -8.461E-03 O2 5 -5.808E-03 O 6 -3.131E-03 OH === UNCAN ================================== Uncertainty analysis based on local sensitivities (i) Warnatz type uncertainty indices Uncertainty indices of reactions with respect to the concentration of H2O 1 2.03354E-03 7 O2+H+H2O=>HO2+H2O 2 4.21015E-04 25 H+O+M=>OH+M 3 2.79165E-04 27 H+OH+M=>H2O+M 4 1.40597E-04 5 O2+H+M=>HO2+M 5 1.02027E-04 20 2OH(+M)=>H2O2(+M) 6 7.85840E-05 19 H2O2(+M)=>2OH(+M) 7 6.66893E-05 21 2H+M=>H2+M 8 6.62847E-05 3 H2+OH=>H2O+H 9 4.86730E-05 9 O2+H=>OH+O 10 3.18342E-05 17 H2O2+OH=>H2O+HO2 11 1.81276E-05 41 OH+HO2=>H2O+O2 12 1.50799E-05 4 H2O+H=>H2+OH 13 8.32584E-06 8 HO2+H2O=>O2+H+H2O 14 6.41533E-06 2 OH+H=>H2+O 15 6.22196E-06 31 H+HO2=>2OH 16 5.75438E-06 1 H2+O=>OH+H 17 5.47946E-06 13 H2O2+H=>OH+H2O 18 3.30178E-06 29 H+HO2=>H2+O2 19 2.08858E-06 23 2H+H2=>2H2 Uncertainty indices of reactions with respect to the concentration of O2 1 7.62342E-03 7 O2+H+H2O=>HO2+H2O 2 1.40649E-03 25 H+O+M=>OH+M 3 8.85798E-04 27 H+OH+M=>H2O+M 4 5.65507E-04 9 O2+H=>OH+O 5 5.28609E-04 5 O2+H+M=>HO2+M 6 4.89815E-04 3 H2+OH=>H2O+H 7 3.36270E-04 20 2OH(+M)=>H2O2(+M) 8 2.68356E-04 19 H2O2(+M)=>2OH(+M) 9 2.07592E-04 21 2H+M=>H2+M 10 1.01505E-04 17 H2O2+OH=>H2O+HO2 11 9.18339E-05 4 H2O+H=>H2+OH 12 4.80618E-05 1 H2+O=>OH+H 13 4.49587E-05 2 OH+H=>H2+O 14 2.54035E-05 8 HO2+H2O=>O2+H+H2O 15 2.11297E-05 41 OH+HO2=>H2O+O2 16 1.92579E-05 40 O+H2O=>2OH 17 1.85413E-05 13 H2O2+H=>OH+H2O 18 1.84987E-05 39 2OH=>O+H2O Uncertainty indices of reactions with respect to the calculated temperature 1 2.71957E-03 7 O2+H+H2O=>HO2+H2O 2 5.81940E-04 25 H+O+M=>OH+M 3 3.76909E-04 27 H+OH+M=>H2O+M 4 1.85309E-04 5 O2+H+M=>HO2+M 5 1.44322E-04 20 2OH(+M)=>H2O2(+M) 6 1.09702E-04 19 H2O2(+M)=>2OH(+M) 7 9.41134E-05 21 2H+M=>H2+M 8 4.34290E-05 17 H2O2+OH=>H2O+HO2 9 2.55746E-05 9 O2+H=>OH+O 10 2.31464E-05 41 OH+HO2=>H2O+O2 11 1.69033E-05 3 H2+OH=>H2O+H 12 9.67327E-06 8 HO2+H2O=>O2+H+H2O 13 8.24146E-06 31 H+HO2=>2OH 14 7.58004E-06 13 H2O2+H=>OH+H2O 15 7.03151E-06 4 H2O+H=>H2+OH 16 4.69205E-06 2 OH+H=>H2+O 17 4.48942E-06 29 H+HO2=>H2+O2 18 3.36618E-06 1 H2+O=>OH+H 19 2.93699E-06 23 2H+H2=>2H2 20 2.89549E-06 40 O+H2O=>2OH ------------------------------------------------ (ii) Calculation of the variance of the solution H2O Concentration : 1.681E-06 mole/cm3 Variance of the concentration : 2.718E-09 mole/cm3 Square of variance (sigma**2) : 7.387E-18 Contribution of reactions to the sigma**2 : 1 6.88038E-18 93.14 % 7 O2+H+H2O=>HO2+H2O 2 2.94919E-19 3.99 % 25 H+O+M=>OH+M 3 1.29667E-19 1.76 % 27 H+OH+M=>H2O+M 4 3.28896E-20 .45 % 5 O2+H+M=>HO2+M 5 1.73195E-20 .23 % 20 2OH(+M)=>H2O2(+M) 6 1.02749E-20 .14 % 19 H2O2(+M)=>2OH(+M) 7 7.39980E-21 .10 % 21 2H+M=>H2+M O2 Concentration : 1.291E-07 mole/cm3 Variance of the concentration : 7.800E-10 mole/cm3 Square of variance (sigma**2) : 6.083E-19 Contribution of reactions to the sigma**2 : 1 5.70495E-19 93.78 % 7 O2+H+H2O=>HO2+H2O 2 1.94190E-20 3.19 % 25 H+O+M=>OH+M 3 7.70233E-21 1.27 % 27 H+OH+M=>H2O+M 4 3.13927E-21 .52 % 9 O2+H=>OH+O 5 2.74298E-21 .45 % 5 O2+H+M=>HO2+M 6 2.35514E-21 .39 % 3 H2+OH=>H2O+H 7 1.11001E-21 .18 % 20 2OH(+M)=>H2O2(+M) 8 7.06928E-22 .12 % 19 H2O2(+M)=>2OH(+M) TEMPERATURE : 2000.000 K Variance of the temperature : 4.330 K Square of variance (sigma**2) : 1.875E+01 Contribution of reactions to the sigma**2 : 1 1.74280E+01 92.96 % 7 O2+H+H2O=>HO2+H2O 2 7.98004E-01 4.26 % 25 H+O+M=>OH+M 3 3.34751E-01 1.79 % 27 H+OH+M=>H2O+M 4 8.09171E-02 .43 % 5 O2+H+M=>HO2+M 5 4.90812E-02 .26 % 20 2OH(+M)=>H2O2(+M) 6 2.83580E-02 .15 % 19 H2O2(+M)=>2OH(+M) 7 2.08714E-02 .11 % 21 2H+M=>H2+M === SENS =================================== Sensitivity of species concentrations on rate coefficients Sensitivity of the concentration of H2 1 3.91711E-01 4 H2O+H=>H2+OH 2 -3.24290E-01 3 H2+OH=>H2O+H 3 2.21819E-01 10 OH+O=>O2+H 4 -1.92288E-01 9 O2+H=>OH+O 5 1.63012E-01 2 OH+H=>H2+O 6 -1.25281E-01 1 H2+O=>OH+H 7 -8.28378E-02 27 H+OH+M=>H2O+M 8 -6.42153E-02 40 O+H2O=>2OH 9 5.82371E-02 39 2OH=>O+H2O 10 -3.85188E-02 5 O2+H+M=>HO2+M 11 -3.36144E-02 7 O2+H+H2O=>HO2+H2O 12 -3.11228E-02 25 H+O+M=>OH+M 13 -3.03782E-02 20 2OH(+M)=>H2O2(+M) 14 2.84531E-02 31 H+HO2=>2OH 15 2.22145E-02 19 H2O2(+M)=>2OH(+M) 16 -2.01738E-02 21 2H+M=>H2+M 17 -1.60760E-02 29 H+HO2=>H2+O2 18 -1.16331E-02 13 H2O2+H=>OH+H2O 19 -9.53573E-03 41 OH+HO2=>H2O+O2 20 -8.81851E-03 17 H2O2+OH=>H2O+HO2 21 -2.12414E-03 33 H+HO2=>H2O+O 22 -1.89857E-03 11 H2O2+H=>HO2+H2 23 -7.50999E-04 23 2H+H2=>2H2 Sensitivity of the concentration of H2O 1 -4.61013E-02 4 H2O+H=>H2+OH 2 4.00278E-02 3 H2+OH=>H2O+H 3 2.93925E-02 9 O2+H=>OH+O 4 -2.89837E-02 10 OH+O=>O2+H 5 2.18481E-02 27 H+OH+M=>H2O+M 6 -1.96125E-02 2 OH+H=>H2+O 7 1.75919E-02 1 H2+O=>OH+H 8 1.10035E-02 5 O2+H+M=>HO2+M 9 9.94686E-03 7 O2+H+H2O=>HO2+H2O 10 8.57707E-03 25 H+O+M=>OH+M 11 7.98486E-03 20 2OH(+M)=>H2O2(+M) 12 -6.15018E-03 19 H2O2(+M)=>2OH(+M) 13 5.66056E-03 40 O+H2O=>2OH 14 5.21927E-03 21 2H+M=>H2+M 15 -4.95399E-03 39 2OH=>O+H2O 16 -3.75730E-03 31 H+HO2=>2OH 17 3.30892E-03 13 H2O2+H=>OH+H2O 18 2.49142E-03 17 H2O2+OH=>H2O+HO2 19 1.99387E-03 29 H+HO2=>H2+O2 20 1.41871E-03 41 OH+HO2=>H2O+O2 21 5.10551E-04 11 H2O2+H=>HO2+H2 22 3.24669E-04 33 H+HO2=>H2O+O 23 1.63457E-04 23 2H+H2=>2H2 24 5.04144E-05 15 H2O2+O=>OH+HO2 Sensitivity of the calculated temperature on rate coefficients 1 2.94978E-02 27 H+OH+M=>H2O+M 2 -2.14962E-02 4 H2O+H=>H2+OH 3 -1.70540E-02 10 OH+O=>O2+H 4 1.54439E-02 9 O2+H=>OH+O 5 1.45027E-02 5 O2+H+M=>HO2+M 6 -1.43442E-02 2 OH+H=>H2+O 7 1.33025E-02 7 O2+H+H2O=>HO2+H2O 8 1.18555E-02 25 H+O+M=>OH+M 9 1.12950E-02 20 2OH(+M)=>H2O2(+M) 10 1.02908E-02 1 H2+O=>OH+H 11 1.02075E-02 3 H2+OH=>H2O+H 12 8.85187E-03 40 O+H2O=>2OH 13 -8.58553E-03 19 H2O2(+M)=>2OH(+M) 14 -7.88540E-03 39 2OH=>O+H2O 15 7.36555E-03 21 2H+M=>H2+M 16 -4.97683E-03 31 H+HO2=>2OH 17 4.57741E-03 13 H2O2+H=>OH+H2O 18 3.39886E-03 17 H2O2+OH=>H2O+HO2 19 2.71106E-03 29 H+HO2=>H2+O2 20 1.81149E-03 41 OH+HO2=>H2O+O2 21 7.24146E-04 11 H2O2+H=>HO2+H2 22 3.61664E-04 33 H+HO2=>H2O+O 23 2.29856E-04 23 2H+H2=>2H2 24 6.99333E-05 15 H2O2+O=>OH+HO2 25 -4.73159E-05 8 HO2+H2O=>O2+H+H2O 26 4.10584E-05 35 2O+M=>O2+M 27 -3.66251E-05 6 HO2+M=>O2+H+M 28 3.54162E-05 37 O+HO2=>O2+OH === SENG =================================== Overall sensitivity study for the following species: H2O2 H No overall sens. # reaction 1 7.36525E-01 19 H2O2(+M)=>2OH(+M) 2 7.26943E-01 20 2OH(+M)=>H2O2(+M) 3 2.21998E-01 3 H2+OH=>H2O+H 4 2.17136E-01 27 H+OH+M=>H2O+M 5 2.11076E-01 4 H2O+H=>H2+OH 6 1.13865E-01 9 O2+H=>OH+O 7 1.01012E-01 10 OH+O=>O2+H 8 9.63627E-02 40 O+H2O=>2OH 9 9.56964E-02 39 2OH=>O+H2O 10 5.06134E-02 5 O2+H+M=>HO2+M 11 4.07463E-02 7 O2+H+H2O=>HO2+H2O 12 3.29659E-02 25 H+O+M=>OH+M 13 2.48034E-02 1 H2+O=>OH+H 14 1.30009E-02 21 2H+M=>H2+M 15 9.46013E-03 2 OH+H=>H2+O 16 8.85553E-03 31 H+HO2=>2OH 17 6.62367E-03 13 H2O2+H=>OH+H2O 18 4.38174E-03 17 H2O2+OH=>H2O+HO2 19 2.62779E-03 29 H+HO2=>H2+O2 20 1.16108E-03 41 OH+HO2=>H2O+O2 === RALI ================================== Search for rate limiting steps Rate limiting steps of the production rate of species H2O (list of the top 10 reactions) 1 2.27682E+01 27 H+OH+M=>H2O+M 2 -1.66331E+01 4 H2O+H=>H2+OH 3 -1.29773E+01 10 OH+O=>O2+H 4 1.17983E+01 9 O2+H=>OH+O 5 1.10697E+01 5 O2+H+M=>HO2+M 6 -1.09079E+01 2 OH+H=>H2+O 7 1.02140E+01 7 O2+H+H2O=>HO2+H2O 8 9.10772E+00 25 H+O+M=>OH+M 9 8.65360E+00 20 2OH(+M)=>H2O2(+M) 10 7.88426E+00 1 H2+O=>OH+H === RIMP =================================== Importance of reactions: 1 1.09208E+06 31 H+HO2=>2OH 2 5.90685E+05 7 O2+H+H2O=>HO2+H2O 3 3.33243E+05 5 O2+H+M=>HO2+M 4 2.53777E+05 3 H2+OH=>H2O+H 5 2.46524E+05 4 H2O+H=>H2+OH 6 7.69652E+04 17 H2O2+OH=>H2O+HO2 7 5.79502E+04 40 O+H2O=>2OH 8 5.41127E+04 39 2OH=>O+H2O 9 5.35005E+04 29 H+HO2=>H2+O2 10 4.23205E+04 41 OH+HO2=>H2O+O2 11 3.49424E+04 2 OH+H=>H2+O 12 3.24857E+04 1 H2+O=>OH+H 13 2.26306E+04 33 H+HO2=>H2O+O 14 1.10081E+04 9 O2+H=>OH+O 15 1.07351E+04 10 OH+O=>O2+H 16 9.91522E+03 20 2OH(+M)=>H2O2(+M) 17 9.55667E+03 19 H2O2(+M)=>2OH(+M) 18 5.05999E+03 37 O+HO2=>O2+OH 19 1.59378E+03 11 H2O2+H=>HO2+H2 20 6.90233E+02 32 2OH=>H+HO2 21 5.36594E+01 8 HO2+H2O=>O2+H+H2O 22 5.22259E+01 30 H2+O2=>H+HO2 23 4.75619E+01 42 H2O+O2=>OH+HO2 24 3.02985E+01 6 HO2+M=>O2+H+M 25 1.83323E+01 15 H2O2+O=>OH+HO2 26 1.53130E+01 34 H2O+O=>H+HO2 27 5.31639E+00 38 O2+OH=>O+HO2 28 3.53206E+00 44 H2O2+O2=>2HO2 29 1.56164E+00 27 H+OH+M=>H2O+M 30 1.51814E+00 13 H2O2+H=>OH+H2O 31 5.14725E-01 25 H+O+M=>OH+M 32 1.59287E-01 21 2H+M=>H2+M 33 1.49070E-01 18 H2O+HO2=>H2O2+OH 34 6.08388E-03 43 2HO2=>H2O2+O2 35 3.12232E-03 12 HO2+H2=>H2O2+H === PCAF =================================== Principal component analysis of the rate sensitivity matrix: No 1 eigenvalue : 2.21899E+06 eigenvector : 1 -7.01534E-01 31 H+HO2=>2OH 2 5.15941E-01 7 O2+H+H2O=>HO2+H2O 3 3.87528E-01 5 O2+H+M=>HO2+M 4 1.86236E-01 17 H2O2+OH=>H2O+HO2 5 -1.55275E-01 29 H+HO2=>H2+O2 6 -1.38101E-01 41 OH+HO2=>H2O+O2 7 -1.00988E-01 33 H+HO2=>H2O+O 8 -4.77526E-02 37 O+HO2=>O2+OH 9 2.67998E-02 11 H2O2+H=>HO2+H2 No 2 eigenvalue : 5.30135E+05 eigenvector : 1 6.91855E-01 3 H2+OH=>H2O+H 2 -6.81897E-01 4 H2O+H=>H2+OH 3 -1.31750E-01 2 OH+H=>H2+O 4 1.27034E-01 1 H2+O=>OH+H 5 -1.05675E-01 40 O+H2O=>2OH 6 1.02116E-01 39 2OH=>O+H2O 7 -2.34689E-02 9 O2+H=>OH+O 8 2.31760E-02 10 OH+O=>O2+H No 3 eigenvalue : 1.54252E+05 eigenvector : 1 -5.79915E-01 40 O+H2O=>2OH 2 5.60385E-01 39 2OH=>O+H2O 3 4.07769E-01 2 OH+H=>H2+O 4 -3.93173E-01 1 H2+O=>OH+H 5 1.17432E-01 9 O2+H=>OH+O 6 -1.15966E-01 10 OH+O=>O2+H 7 2.72387E-02 20 2OH(+M)=>H2O2(+M) 8 -2.67416E-02 19 H2O2(+M)=>2OH(+M) No 4 eigenvalue : 2.05064E+04 eigenvector : 1 5.96420E-01 20 2OH(+M)=>H2O2(+M) 2 -5.85537E-01 19 H2O2(+M)=>2OH(+M) 3 -3.87758E-01 9 O2+H=>OH+O 4 3.82919E-01 10 OH+O=>O2+H 5 -3.16339E-02 40 O+H2O=>2OH 6 3.05685E-02 39 2OH=>O+H2O 7 2.82881E-02 2 OH+H=>H2+O 8 -2.72756E-02 1 H2+O=>OH+H 9 -2.07304E-02 3 H2+OH=>H2O+H 10 2.04320E-02 4 H2O+H=>H2+OH No 5 eigenvalue : 1.61192E+04 eigenvector : 1 5.84432E-01 9 O2+H=>OH+O 2 -5.77138E-01 10 OH+O=>O2+H 3 3.90603E-01 20 2OH(+M)=>H2O2(+M) 4 -3.83475E-01 19 H2O2(+M)=>2OH(+M) 5 9.12805E-02 40 O+H2O=>2OH 6 -8.82065E-02 39 2OH=>O+H2O 7 -6.84488E-02 2 OH+H=>H2+O 8 6.59987E-02 1 H2+O=>OH+H No 6 eigenvalue : 6.62462E-01 eigenvector : 1 -8.94953E-01 27 H+OH+M=>H2O+M 2 -2.79082E-01 25 H+O+M=>OH+M 3 -1.89296E-01 31 H+HO2=>2OH 4 -1.68909E-01 7 O2+H+H2O=>HO2+H2O 5 -1.50404E-01 21 2H+M=>H2+M 6 -1.26869E-01 5 O2+H+M=>HO2+M 7 -1.00975E-01 13 H2O2+H=>OH+H2O 8 -6.09477E-02 17 H2O2+OH=>H2O+HO2 9 -4.18912E-02 29 H+HO2=>H2+O2 10 -3.72579E-02 41 OH+HO2=>H2O+O2 11 -2.72490E-02 33 H+HO2=>H2O+O No 7 eigenvalue : 4.72148E-10 eigenvector : 1 -8.10545E-01 45 2HO2=>H2O2+O2 2 -3.75263E-01 29 H+HO2=>H2+O2 3 3.11106E-01 31 H+HO2=>2OH 4 2.23301E-01 17 H2O2+OH=>H2O+HO2 5 1.56657E-01 5 O2+H+M=>HO2+M 6 1.03803E-01 7 O2+H+H2O=>HO2+H2O 7 -9.19692E-02 27 H+OH+M=>H2O+M 8 6.68912E-02 33 H+HO2=>H2O+O 9 -6.03241E-02 41 OH+HO2=>H2O+O2 10 3.77797E-02 11 H2O2+H=>HO2+H2 11 -2.86804E-02 25 H+O+M=>OH+M 12 -2.33693E-02 37 O+HO2=>O2+OH 13 2.18539E-02 32 2OH=>H+HO2 No 8 eigenvalue : 1.72402E-10 eigenvector : 1 -7.19190E-01 43 2HO2=>H2O2+O2 2 -4.31119E-01 44 H2O2+O2=>2HO2 3 -3.92779E-01 3 H2+OH=>H2O+H 4 -3.61552E-01 4 H2O+H=>H2+OH 5 7.30129E-02 1 H2+O=>OH+H 6 -5.21536E-02 2 OH+H=>H2+O 7 4.52947E-02 39 2OH=>O+H2O 8 -4.19444E-02 40 O+H2O=>2OH Relation of reaction groups to reactions -------------------------------------------------- Threshold value for eigenvalues : 1.000E-04 Threshold value for eigenvectors : .100 reactions reaction groups 1 H2+O=>OH+H 2 3 2 OH+H=>H2+O 2 3 3 H2+OH=>H2O+H 2 4 H2O+H=>H2+OH 2 5 O2+H+M=>HO2+M 1 6 6 HO2+M=>O2+H+M 7 O2+H+H2O=>HO2+H2O 1 6 8 HO2+H2O=>O2+H+H2O 9 O2+H=>OH+O 3 4 5 10 OH+O=>O2+H 3 4 5 11 H2O2+H=>HO2+H2 12 HO2+H2=>H2O2+H 13 H2O2+H=>OH+H2O 6 14 OH+H2O=>H2O2+H 15 H2O2+O=>OH+HO2 16 OH+HO2=>H2O2+O 17 H2O2+OH=>H2O+HO2 1 18 H2O+HO2=>H2O2+OH 19 H2O2(+M)=>2OH(+M) 4 5 20 2OH(+M)=>H2O2(+M) 4 5 21 2H+M=>H2+M 6 22 H2+M=>2H+M 23 2H+H2=>2H2 24 2H2=>2H+H2 25 H+O+M=>OH+M 6 26 OH+M=>H+O+M 27 H+OH+M=>H2O+M 6 28 H2O+M=>H+OH+M 29 H+HO2=>H2+O2 1 30 H2+O2=>H+HO2 31 H+HO2=>2OH 1 6 32 2OH=>H+HO2 33 H+HO2=>H2O+O 1 34 H2O+O=>H+HO2 35 2O+M=>O2+M 36 O2+M=>2O+M 37 O+HO2=>O2+OH 38 O2+OH=>O+HO2 39 2OH=>O+H2O 2 3 40 O+H2O=>2OH 2 3 41 OH+HO2=>H2O+O2 1 42 H2O+O2=>OH+HO2 43 2HO2=>H2O2+O2 44 H2O2+O2=>2HO2 45 2HO2=>H2O2+O2 46 H2O2+O2=>2HO2 === ROPAD ================================== Rate-of-production analysis - detailed printout H2 Rate : -3.358E-04 No Contribution # reaction 1 -1.48112E-01 77.7 %C 3 H2+OH=>H2O+H 2 1.45980E-01 76.7 %P 4 H2O+H=>H2+OH 3 4.40281E-02 23.1 %P 2 OH+H=>H2+O 4 -4.24521E-02 22.3 %C 1 H2+O=>OH+H O2 Rate : -6.743E-04 No Contribution # reaction 1 -3.11309E-02 98.5 %C 9 O2+H=>OH+O 2 3.07424E-02 99.4 %P 10 OH+O=>O2+H H2O Rate : 1.069E-03 No Contribution # reaction 1 1.48112E-01 70.5 %P 3 H2+OH=>H2O+H 2 -1.45980E-01 69.9 %C 4 H2O+H=>H2+OH 3 -6.29482E-02 30.1 %C 40 O+H2O=>2OH 4 6.08283E-02 29.0 %P 39 2OH=>O+H2O H2O2 Rate : -7.008E-05 No Contribution # reaction 1 6.87081E-03 100.0 %P 20 2OH(+M)=>H2O2(+M) 2 -6.74543E-03 97.2 %C 19 H2O2(+M)=>2OH(+M) 3 -9.44670E-05 1.4 %C 17 H2O2+OH=>H2O+HO2 4 -8.57805E-05 1.2 %C 13 H2O2+H=>OH+H2O H Rate : -2.116E-03 No Contribution # reaction 1 1.48112E-01 66.9 %P 3 H2+OH=>H2O+H 2 -1.45980E-01 65.3 %C 4 H2O+H=>H2+OH 3 -4.40281E-02 19.7 %C 2 OH+H=>H2+O 4 4.24521E-02 19.2 %P 1 H2+O=>OH+H 5 -3.11309E-02 13.9 %C 9 O2+H=>OH+O 6 3.07424E-02 13.9 %P 10 OH+O=>O2+H O Rate : -3.693E-04 No Contribution # reaction 1 -6.29482E-02 46.1 %C 40 O+H2O=>2OH 2 6.08283E-02 44.7 %P 39 2OH=>O+H2O 3 4.40281E-02 32.4 %P 2 OH+H=>H2+O 4 -4.24521E-02 31.1 %C 1 H2+O=>OH+H 5 3.11309E-02 22.9 %P 9 O2+H=>OH+O 6 -3.07424E-02 22.5 %C 10 OH+O=>O2+H OH Rate : 7.894E-04 No Contribution # reaction 1 -1.48112E-01 41.2 %C 3 H2+OH=>H2O+H 2 1.45980E-01 40.5 %P 4 H2O+H=>H2+OH 3 1.25896E-01 35.0 %P 40 O+H2O=>2OH 4 -1.21657E-01 33.9 %C 39 2OH=>O+H2O 5 -4.40281E-02 12.3 %C 2 OH+H=>H2+O 6 4.24521E-02 11.8 %P 1 H2+O=>OH+H 7 3.11309E-02 8.6 %P 9 O2+H=>OH+O 8 -3.07424E-02 8.6 %C 10 OH+O=>O2+H 9 -1.37416E-02 3.8 %C 20 2OH(+M)=>H2O2(+M) 10 1.34909E-02 3.7 %P 19 H2O2(+M)=>2OH(+M) HO2 Rate : -3.405E-07 No Contribution # reaction 1 -3.55848E-04 60.9 %C 31 H+HO2=>2OH 2 2.61707E-04 44.8 %P 7 O2+H+H2O=>HO2+H2O 3 1.96571E-04 33.6 %P 5 O2+H+M=>HO2+M 4 9.44670E-05 16.2 %P 17 H2O2+OH=>H2O+HO2 5 -7.87620E-05 13.5 %C 29 H+HO2=>H2+O2 6 -7.00508E-05 12.0 %C 41 OH+HO2=>H2O+O2 7 -5.12254E-05 8.8 %C 33 H+HO2=>H2O+O 8 -2.42221E-05 4.1 %C 37 O+HO2=>O2+OH 9 1.35940E-05 2.3 %P 11 H2O2+H=>HO2+H2 10 8.94614E-06 1.5 %P 32 2OH=>H+HO2 N2 Rate : 0.000E+00 No Contribution # reaction --- No significant contribution --- AR Rate : 0.000E+00 No Contribution # reaction --- No significant contribution --- === ROPAB ================================== Rate-of-production analysis - brief printout H2 4 ( 2 ) / 3 ( 1) O2 10 / 9 H2O 3 39 / 4 40 H2O2 20 / 19 H 3 ( 1 10 ) / 4 ( 2 9) O 39 2 9 / 40 1 10 OH 4 40 ( 1 9 ) / 3 39 ( 2 10) HO2 7 5 17 / 31 ( 29 41 33) N2 --- No significant reaction --- AR --- No significant reaction --- === ATOMFLOW =============================== Fluxes of elements from species to species Net fluxes of element H absolute rel. 1 H2O => OH 2.232E-01 mole/(cm3 sec) 1.0000 56.40% 43.59% 2 OH => H2O 2.213E-01 mole/(cm3 sec) .9914 54.97% 44.62% 0.34% 3 H2 => H2O 1.975E-01 mole/(cm3 sec) .8847 100.0% 4 H2O => H2 1.946E-01 mole/(cm3 sec) .8720 100.0% 5 H => H2 1.417E-01 mole/(cm3 sec) .6348 68.68% 31.07% 0.18% 6 H2 => H 1.412E-01 mole/(cm3 sec) .6325 69.93% 30.06% 7 H => OH 8.041E-02 mole/(cm3 sec) .3602 60.51% 38.71% 0.44% 8 OH => H 8.012E-02 mole/(cm3 sec) .3589 61.61% 38.36% 0.01% 9 OH => H2 4.403E-02 mole/(cm3 sec) .1972 100.0% 10 H2 => OH 4.245E-02 mole/(cm3 sec) .1902 100.0% 11 OH => H2O2 1.374E-02 mole/(cm3 sec) .0616 100.0% 12 H2O2 => OH 1.355E-02 mole/(cm3 sec) .0607 99.56% 0.42% 0.01% 13 H => H2O 8.686E-04 mole/(cm3 sec) .0039 87.51% 6.58% 5.89% 14 H => HO2 4.628E-04 mole/(cm3 sec) .0021 56.54% 42.47% 0.97% 15 HO2 => OH 3.801E-04 mole/(cm3 sec) .0017 93.61% 6.37% 0.01% 16 H2O2 => H2O 2.403E-04 mole/(cm3 sec) .0011 52.40% 47.59% 17 HO2 => H2O 1.213E-04 mole/(cm3 sec) .0005 57.76% 42.23% 18 HO2 => H2 7.876E-05 mole/(cm3 sec) .0004 100.0% 19 H2O2 => HO2 7.414E-05 mole/(cm3 sec) .0003 84.93% 12.22% 1.96% 20 OH => HO2 4.122E-05 mole/(cm3 sec) .0002 76.39% 21.70% 1.9% 21 H2O2 => H2 1.813E-05 mole/(cm3 sec) .0001 100.0% 22 HO2 => H 4.375E-06 mole/(cm3 sec) .0000 57.01% 42.84% 0.14% 23 H2O => HO2 3.681E-06 mole/(cm3 sec) .0000 63.79% 36.20% 24 H2 => HO2 2.461E-06 mole/(cm3 sec) .0000 100.0% 25 H2O => H 1.578E-06 mole/(cm3 sec) .0000 84.46% 15.41% 0.12% 26 H2O => H2O2 1.793E-07 mole/(cm3 sec) .0000 97.76% 2.23% 27 HO2 => H2O2 1.291E-07 mole/(cm3 sec) .0000 67.88% 20.57% 9.82% 28 H2 => H2O2 2.537E-08 mole/(cm3 sec) .0000 100.0% Corrected fluxes of element H absolute rel. 1 H2 => H2O 2.842E-03 mole/(cm3 sec) 1.0000 2 H2O => OH 1.928E-03 mole/(cm3 sec) .6784 3 OH => H2 1.576E-03 mole/(cm3 sec) .5545 4 H => H2O 8.670E-04 mole/(cm3 sec) .3050 5 H => H2 5.002E-04 mole/(cm3 sec) .1760 6 H => HO2 4.584E-04 mole/(cm3 sec) .1613 7 HO2 => OH 3.389E-04 mole/(cm3 sec) .1192 8 H => OH 2.905E-04 mole/(cm3 sec) .1022 9 H2O2 => H2O 2.402E-04 mole/(cm3 sec) .0845 10 OH => H2O2 1.921E-04 mole/(cm3 sec) .0676 11 HO2 => H2O 1.176E-04 mole/(cm3 sec) .0414 12 HO2 => H2 7.630E-05 mole/(cm3 sec) .0268 13 H2O2 => HO2 7.402E-05 mole/(cm3 sec) .0260 14 H2O2 => H2 1.810E-05 mole/(cm3 sec) .0064 Net fluxes of element O absolute rel. 1 OH => H2O 2.098E-01 mole/(cm3 sec) 1.0000 70.61% 28.99% 0.36% 2 H2O => OH 2.089E-01 mole/(cm3 sec) .9961 69.87% 30.12% 3 O => OH 1.056E-01 mole/(cm3 sec) .5037 59.58% 40.18% 0.22% 4 OH => O 1.049E-01 mole/(cm3 sec) .4999 58.01% 41.98% 5 O2 => OH 3.113E-02 mole/(cm3 sec) .1484 99.99% 6 O2 => O 3.113E-02 mole/(cm3 sec) .1484 100.0% 7 OH => O2 3.079E-02 mole/(cm3 sec) .1468 99.84% 0.15% 8 O => O2 3.076E-02 mole/(cm3 sec) .1466 99.94% 0.05% 9 OH => H2O2 1.374E-02 mole/(cm3 sec) .0655 100.0% 10 H2O2 => OH 1.358E-02 mole/(cm3 sec) .0647 99.36% 0.63% 11 O2 => HO2 9.263E-04 mole/(cm3 sec) .0044 56.50% 42.44% 0.53% 12 HO2 => OH 7.279E-04 mole/(cm3 sec) .0035 97.76% 2.21% 0.01% 13 HO2 => O2 2.920E-04 mole/(cm3 sec) .0014 53.94% 31.98% 11.06% 14 H2O2 => HO2 1.557E-04 mole/(cm3 sec) .0007 80.87% 17.45% 1.24% 15 H2O2 => H2O 1.488E-04 mole/(cm3 sec) .0007 57.66% 42.33% 16 HO2 => H2O 9.793E-05 mole/(cm3 sec) .0005 52.31% 47.68% 17 OH => HO2 8.139E-05 mole/(cm3 sec) .0004 77.37% 21.98% 0.64% 18 HO2 => O 5.123E-05 mole/(cm3 sec) .0002 100.0% 19 H2O => HO2 2.898E-06 mole/(cm3 sec) .0000 54.02% 45.97% 20 O => HO2 2.304E-06 mole/(cm3 sec) .0000 57.82% 42.17% 21 HO2 => H2O2 2.428E-07 mole/(cm3 sec) .0000 72.20% 15.67% 10.94% 22 H2O => H2O2 9.065E-08 mole/(cm3 sec) .0000 96.69% 3.3% Corrected fluxes of element O absolute rel. 1 OH => H2O 8.257E-04 mole/(cm3 sec) 1.0000 2 O => OH 7.892E-04 mole/(cm3 sec) .9558 3 HO2 => OH 6.465E-04 mole/(cm3 sec) .7830 4 O2 => HO2 6.343E-04 mole/(cm3 sec) .7682 5 O2 => O 3.710E-04 mole/(cm3 sec) .4492 6 O2 => OH 3.434E-04 mole/(cm3 sec) .4159 7 OH => H2O2 1.640E-04 mole/(cm3 sec) .1986 8 H2O2 => HO2 1.555E-04 mole/(cm3 sec) .1883 9 H2O2 => H2O 1.487E-04 mole/(cm3 sec) .1800 10 HO2 => H2O 9.503E-05 mole/(cm3 sec) .1151 11 HO2 => O 4.892E-05 mole/(cm3 sec) .0592 === CONNECT =================================== Investigation of the connection of species You are interested in how closely are the species connected kinetically to the core species below: H2O Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O 1 OH 4.81 2 H2O * 4.58 3 H2 4.28 4 H 4.26 5 O 3.54 6 N2 -1.52 7 H2O2 -1.55 8 HO2 -1.89 9 O2 -4.88 Now let us add the highest ranked non-group member species to the group. (Calculation No 2) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH 1 OH * 5.66 2 H2O * 5.20 3 H 4.67 4 H2 4.57 5 O 4.53 6 O2 3.19 7 H2O2 2.47 8 HO2 -.14 9 N2 -.45 Now let us add the highest ranked non-group member species to the group. (Calculation No 3) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H 1 OH * 5.66 2 H2O * 5.22 3 H * 4.76 4 H2 4.66 5 O 4.55 6 O2 3.25 7 H2O2 2.47 8 HO2 -.11 9 N2 -.41 Now let us add the highest ranked non-group member species to the group. (Calculation No 4) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H H2 1 OH * 5.75 2 H * 5.58 3 H2 * 5.56 4 H2O * 5.55 5 O 4.71 6 O2 3.25 7 H2O2 2.47 8 HO2 -.08 9 N2 -.41 Now let us add the highest ranked non-group member species to the group. (Calculation No 5) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H H2 O 1 OH * 5.84 2 H * 5.62 3 H2O * 5.58 4 H2 * 5.58 5 O * 5.27 6 O2 3.95 7 H2O2 2.47 8 HO2 -.08 9 N2 -.40 Now let us add the highest ranked non-group member species to the group. (Calculation No 6) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H H2 O O2 1 OH * 5.84 2 H * 5.63 3 H2O * 5.58 4 H2 * 5.58 5 O * 5.28 6 O2 * 4.04 7 H2O2 2.47 8 HO2 -.04 9 N2 -.34 Now let us add the highest ranked non-group member species to the group. (Calculation No 7) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H H2 O O2 H2O2 1 OH * 5.86 2 H * 5.63 3 H2O * 5.58 4 H2 * 5.58 5 O * 5.28 6 O2 * 4.04 7 H2O2 * 4.00 8 N2 1.28 9 HO2 -.04 Now let us add the highest ranked non-group member species to the group. (Calculation No 8) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H H2 O O2 H2O2 N2 1 OH * 5.86 2 H * 5.63 3 H2O * 5.58 4 H2 * 5.58 5 O * 5.28 6 O2 * 4.04 7 H2O2 * 4.00 8 N2 * 1.28 9 HO2 -.04 Now let us add the highest ranked non-group member species to the group. (Calculation No 9) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H H2 O O2 H2O2 N2 HO2 1 HO2 * 6.47 2 O2 * 6.28 3 H2O * 5.99 4 OH * 5.88 5 H * 5.63 6 H2 * 5.58 7 N2 * 5.37 8 O * 5.29 9 H2O2 * 5.06 Now let us add the highest ranked non-group member species to the group. (Calculation No 10) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH H H2 O O2 H2O2 N2 HO2 AR 1 HO2 * 6.47 2 O2 * 6.28 3 H2O * 5.99 4 OH * 5.88 5 H * 5.63 6 H2 * 5.58 7 N2 * 5.37 8 O * 5.29 9 H2O2 * 5.06 No more species === LIFETIME =============================== Chemical lifetime of species: (sec) 1. N2 --- No consuming reaction, infinite lifetime --- 2. AR --- No consuming reaction, infinite lifetime --- 3. H2O 8.033E-06 4. O2 4.086E-06 5. H2 1.082E-06 6. H 4.635E-07 7. OH 2.350E-07 8. O 2.197E-07 9. HO2 4.333E-08 10. H2O2 2.878E-08 === QSSAS ================================== Instantaneous QSSA error of single species : relative error absolute error 1. O2 2.134E+00 % 2.755E-09 mole/cm**3 2. H2O2 1.010E+00 % 2.017E-12 mole/cm**3 3. H 9.471E-01 % 9.809E-10 mole/cm**3 4. H2O -5.112E-01 % -8.591E-09 mole/cm**3 5. O 2.707E-01 % 8.114E-11 mole/cm**3 6. OH -2.198E-01 % -1.855E-10 mole/cm**3 7. H2 1.762E-01 % 3.634E-10 mole/cm**3 8. HO2 5.824E-02 % 1.476E-14 mole/cm**3 === QSSAG ================================== Instantaneous QSSA error of a group of species : relative error absolute error 1. H 1.014E+00 % 1.050E-09 mole/cm**3 2. OH 1.139E-01 % 9.618E-11 mole/cm**3 3. HO2 5.489E-02 % 1.391E-14 mole/cm**3 === CSP ======================================== Computational Singular Perturbation (CSP) analysis Summary of eigenvalues : real unstable (ev>=0) : 0 complex stable (Re(ev)<0) : 0 complex unstable (Re(ev)>=0) : 0 real stable (ev<0) : 8 zero (ev<1.E-10) : 2 ---- Radical pointer ---- * Mode 1 (Eigenvalue: -3.51157E+07) --Single mode-- --Cumulative-- H2O2 ( .988 ) H2O2 ( .988 ) OH ( .013 ) OH ( .013 ) HO2 ( -.001 ) O ( .000 ) O ( .000 ) H ( .000 ) H ( .000 ) H2O ( .000 ) H2O ( .000 ) H2 ( .000 ) H2 ( .000 ) O2 ( .000 ) O2 ( .000 ) N2 ( .000 ) AR ( .000 ) AR ( .000 ) N2 ( .000 ) HO2 ( -.001 ) * Mode 2 (Eigenvalue: -2.30911E+07) --Single mode-- --Cumulative-- HO2 ( 1.000 ) HO2 ( 1.000 ) H2O2 ( -.001 ) H2O2 ( .987 ) OH ( .001 ) OH ( .013 ) O2 ( .000 ) O ( .000 ) H ( .000 ) H ( .000 ) O ( .000 ) O2 ( .000 ) H2 ( .000 ) H2O ( .000 ) H2O ( .000 ) H2 ( .000 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 3 (Eigenvalue: -7.85330E+06) --Single mode-- --Cumulative-- OH ( .602 ) HO2 ( 1.000 ) O ( .370 ) H2O2 ( .996 ) H2O ( .010 ) OH ( .615 ) H2O2 ( .009 ) O ( .370 ) H ( .005 ) H2O ( .010 ) H2 ( .003 ) H ( .005 ) HO2 ( .000 ) H2 ( .003 ) O2 ( .000 ) O2 ( .000 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 4 (Eigenvalue: -4.87409E+06) --Single mode-- --Cumulative-- H ( .419 ) HO2 ( 1.000 ) O ( .313 ) H2O2 ( .998 ) H2 ( .132 ) OH ( .728 ) OH ( .113 ) O ( .683 ) O2 ( .014 ) H ( .425 ) H2O ( .007 ) H2 ( .135 ) H2O2 ( .001 ) H2O ( .017 ) HO2 ( .000 ) O2 ( .015 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) ^^^^^^^^^^^^^^^^ FAST TIMESCALES ^^^^^^^^^^^^^^^^^^^^^ ______________________________________________________ vvvvvvvvvvvvvvvv SLOW TIMESCALES vvvvvvvvvvvvvvvvvvvvv * Mode 5 (Eigenvalue: -7.33733E+05) --Single mode-- --Cumulative-- H2 ( .341 ) HO2 ( 1.000 ) O2 ( .232 ) H2O2 ( .999 ) OH ( .160 ) OH ( .889 ) O ( .160 ) O ( .842 ) H ( .090 ) H ( .515 ) H2O ( .015 ) H2 ( .477 ) H2O2 ( .001 ) O2 ( .247 ) HO2 ( .000 ) H2O ( .032 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 6 (Eigenvalue: -1.80217E+04) --Single mode-- --Cumulative-- H ( .446 ) HO2 ( 1.000 ) H2 ( .207 ) H2O2 ( 1.000 ) O2 ( .146 ) O ( .977 ) O ( .135 ) OH ( .975 ) OH ( .086 ) H ( .961 ) H2O ( -.020 ) H2 ( .683 ) H2O2 ( .001 ) O2 ( .392 ) HO2 ( .000 ) H2O ( .012 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 7 (Eigenvalue: -1.88360E-05) --Single mode-- --Cumulative-- O2 ( .484 ) HO2 ( 1.000 ) H2O ( .341 ) H2O2 ( 1.000 ) H2 ( .108 ) OH ( 1.002 ) OH ( .027 ) O ( .990 ) H ( .027 ) H ( .987 ) O ( .013 ) O2 ( .876 ) H2O2 ( .000 ) H2 ( .791 ) HO2 ( .000 ) H2O ( .353 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 8 (Eigenvalue: -2.83044E-07) --Single mode-- --Cumulative-- H2O ( .647 ) H2 ( 1.000 ) H2 ( .209 ) O2 ( 1.000 ) O2 ( .124 ) H2O ( 1.000 ) H ( .013 ) H ( 1.000 ) O ( .010 ) H2O2 ( 1.000 ) OH ( -.002 ) OH ( 1.000 ) H2O2 ( .000 ) HO2 ( 1.000 ) HO2 ( .000 ) O ( 1.000 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 9 (Eigenvalue: 0.00000E+00) --Single mode-- --Cumulative-- N2 ( 1.000 ) H2 ( 1.000 ) AR ( .000 ) O2 ( 1.000 ) HO2 ( .000 ) H2O ( 1.000 ) OH ( .000 ) H ( 1.000 ) O ( .000 ) H2O2 ( 1.000 ) H ( .000 ) OH ( 1.000 ) H2O2 ( .000 ) HO2 ( 1.000 ) H2O ( .000 ) N2 ( 1.000 ) O2 ( .000 ) O ( 1.000 ) H2 ( .000 ) AR ( .000 ) * Mode 10 (Eigenvalue: 0.00000E+00) --Single mode-- --Cumulative-- AR ( 1.000 ) H2 ( 1.000 ) N2 ( .000 ) O2 ( 1.000 ) HO2 ( .000 ) H2O ( 1.000 ) OH ( .000 ) H ( 1.000 ) O ( .000 ) AR ( 1.000 ) H ( .000 ) H2O2 ( 1.000 ) H2O2 ( .000 ) OH ( 1.000 ) H2O ( .000 ) HO2 ( 1.000 ) O2 ( .000 ) N2 ( 1.000 ) H2 ( .000 ) O ( 1.000 ) ---- PARTICIPATION INDEX ---- Mode 1 Eigenvalue: -3.51157E+07 ( Amplitude: 1.86914E-04) Contributing reactions: 38.44 % 20 2OH(+M)=>H2O2(+M) 37.74 % 19 H2O2(+M)=>2OH(+M) 4.90 % 3 H2+OH=>H2O+H 4.83 % 4 H2O+H=>H2+OH 4.20 % 40 O+H2O=>2OH 4.06 % 39 2OH=>O+H2O 1.48 % 2 OH+H=>H2+O 1.43 % 1 H2+O=>OH+H .87 % 9 O2+H=>OH+O .86 % 10 OH+O=>O2+H .51 % 17 H2O2+OH=>H2O+HO2 Mode 2 Eigenvalue: -2.30911E+07 ( Amplitude: -8.24590E-06) Contributing reactions: 16.69 % 31 H+HO2=>2OH 14.67 % 20 2OH(+M)=>H2O2(+M) 14.40 % 19 H2O2(+M)=>2OH(+M) 12.26 % 7 O2+H+H2O=>HO2+H2O 9.21 % 5 O2+H+M=>HO2+M 4.23 % 17 H2O2+OH=>H2O+HO2 3.69 % 29 H+HO2=>H2+O2 3.52 % 3 H2+OH=>H2O+H 3.47 % 4 H2O+H=>H2+OH 3.28 % 41 OH+HO2=>H2O+O2 3.20 % 40 O+H2O=>2OH 3.10 % 39 2OH=>O+H2O 2.40 % 33 H+HO2=>H2O+O 1.20 % 2 OH+H=>H2+O 1.15 % 1 H2+O=>OH+H 1.14 % 37 O+HO2=>O2+OH .61 % 11 H2O2+H=>HO2+H2 Mode 3 Eigenvalue: -7.85330E+06 ( Amplitude: -9.16360E-04) Contributing reactions: 21.74 % 40 O+H2O=>2OH 21.01 % 39 2OH=>O+H2O 17.56 % 3 H2+OH=>H2O+H 17.30 % 4 H2O+H=>H2+OH 9.99 % 2 OH+H=>H2+O 9.63 % 1 H2+O=>OH+H .85 % 9 O2+H=>OH+O .84 % 10 OH+O=>O2+H Mode 4 Eigenvalue: -4.87409E+06 ( Amplitude: 1.17995E-03) Contributing reactions: 27.65 % 3 H2+OH=>H2O+H 27.25 % 4 H2O+H=>H2+OH 10.12 % 2 OH+H=>H2+O 9.76 % 9 O2+H=>OH+O 9.75 % 1 H2+O=>OH+H 9.64 % 10 OH+O=>O2+H 2.71 % 40 O+H2O=>2OH 2.62 % 39 2OH=>O+H2O ^^^^^^^^^^^^^^^^ FAST TIMESCALES ^^^^^^^^^^^^^^^^^^^^^ ______________________________________________________ vvvvvvvvvvvvvvvv SLOW TIMESCALES vvvvvvvvvvvvvvvvvvvvv Mode 5 Eigenvalue: -7.33733E+05 ( Amplitude: 1.88834E-04) Contributing reactions: 20.41 % 3 H2+OH=>H2O+H 20.11 % 4 H2O+H=>H2+OH 18.44 % 9 O2+H=>OH+O 18.21 % 10 OH+O=>O2+H 8.20 % 2 OH+H=>H2+O 7.90 % 1 H2+O=>OH+H 3.04 % 40 O+H2O=>2OH 2.94 % 39 2OH=>O+H2O Mode 6 Eigenvalue: -1.80217E+04 ( Amplitude: -2.72928E-03) Contributing reactions: 12.61 % 27 H+OH+M=>H2O+M 12.41 % 3 H2+OH=>H2O+H 12.23 % 4 H2O+H=>H2+OH 8.79 % 9 O2+H=>OH+O 8.68 % 10 OH+O=>O2+H 6.77 % 2 OH+H=>H2+O 6.53 % 1 H2+O=>OH+H 4.40 % 40 O+H2O=>2OH 4.37 % 7 O2+H+H2O=>HO2+H2O 4.25 % 39 2OH=>O+H2O 3.95 % 25 H+O+M=>OH+M 3.28 % 5 O2+H+M=>HO2+M 3.14 % 20 2OH(+M)=>H2O2(+M) 3.09 % 19 H2O2(+M)=>2OH(+M) 2.11 % 21 2H+M=>H2+M 1.50 % 17 H2O2+OH=>H2O+HO2 1.38 % 13 H2O2+H=>OH+H2O Mode 7 Eigenvalue: -1.88360E-05 ( Amplitude: 4.03924E-12) Contributing reactions: 11.78 % 31 H+HO2=>2OH 10.65 % 3 H2+OH=>H2O+H 10.50 % 4 H2O+H=>H2+OH 7.07 % 20 2OH(+M)=>H2O2(+M) 6.94 % 19 H2O2(+M)=>2OH(+M) 6.76 % 7 O2+H+H2O=>HO2+H2O 5.70 % 27 H+OH+M=>H2O+M 5.49 % 40 O+H2O=>2OH 5.31 % 39 2OH=>O+H2O 5.08 % 5 O2+H+M=>HO2+M 4.59 % 9 O2+H=>OH+O 4.53 % 10 OH+O=>O2+H 2.62 % 29 H+HO2=>H2+O2 2.34 % 41 OH+HO2=>H2O+O2 2.32 % 17 H2O2+OH=>H2O+HO2 1.76 % 25 H+O+M=>OH+M 1.70 % 33 H+HO2=>H2O+O .95 % 21 2H+M=>H2+M .81 % 37 O+HO2=>O2+OH .73 % 13 H2O2+H=>OH+H2O .68 % 2 OH+H=>H2+O .65 % 1 H2+O=>OH+H Mode 8 Eigenvalue: -2.83044E-07 ( Amplitude: -4.30602E-12) Contributing reactions: 12.05 % 3 H2+OH=>H2O+H 11.88 % 4 H2O+H=>H2+OH 11.42 % 27 H+OH+M=>H2O+M 9.54 % 31 H+HO2=>2OH 8.39 % 20 2OH(+M)=>H2O2(+M) 8.23 % 19 H2O2(+M)=>2OH(+M) 4.68 % 9 O2+H=>OH+O 4.63 % 10 OH+O=>O2+H 3.77 % 40 O+H2O=>2OH 3.64 % 39 2OH=>O+H2O 3.55 % 25 H+O+M=>OH+M 3.06 % 7 O2+H+H2O=>HO2+H2O 2.30 % 5 O2+H+M=>HO2+M 2.10 % 29 H+HO2=>H2+O2 1.91 % 21 2H+M=>H2+M 1.87 % 41 OH+HO2=>H2O+O2 1.39 % 13 H2O2+H=>OH+H2O 1.38 % 33 H+HO2=>H2O+O 1.00 % 17 H2O2+OH=>H2O+HO2 .94 % 2 OH+H=>H2+O .91 % 1 H2+O=>OH+H .65 % 37 O+HO2=>O2+OH Mode 9 Eigenvalue: 0.00000E+00 ( Amplitude: 0.00000E+00) Contributing reactions: No participating reactions! Mode 10 Eigenvalue: 0.00000E+00 ( Amplitude: 0.00000E+00) Contributing reactions: No participating reactions! ---- IMPORTANCE INDEX ---- *** For 1 species assumed at QSS: H2 55.93 % 1 H2+O=>OH+H 21.24 % 2 OH+H=>H2+O 11.44 % 3 H2+OH=>H2O+H 11.28 % 4 H2O+H=>H2+OH O2 68.95 % 1 H2+O=>OH+H 24.04 % 2 OH+H=>H2+O 3.46 % 9 O2+H=>OH+O 3.42 % 10 OH+O=>O2+H H2O 45.84 % 1 H2+O=>OH+H 14.19 % 2 OH+H=>H2+O 14.04 % 3 H2+OH=>H2O+H 13.84 % 4 H2O+H=>H2+OH 5.96 % 40 O+H2O=>2OH 5.76 % 39 2OH=>O+H2O H2O2 45.62 % 1 H2+O=>OH+H 14.70 % 2 OH+H=>H2+O 9.74 % 3 H2+OH=>H2O+H 9.60 % 4 H2O+H=>H2+OH 8.36 % 40 O+H2O=>2OH 8.08 % 39 2OH=>O+H2O 1.73 % 9 O2+H=>OH+O 1.70 % 10 OH+O=>O2+H H 51.28 % 1 H2+O=>OH+H 16.57 % 3 H2+OH=>H2O+H 16.33 % 4 H2O+H=>H2+OH 8.49 % 2 OH+H=>H2+O 3.48 % 9 O2+H=>OH+O 3.44 % 10 OH+O=>O2+H O 65.02 % 1 H2+O=>OH+H 10.17 % 40 O+H2O=>2OH 9.83 % 39 2OH=>O+H2O 5.04 % 9 O2+H=>OH+O 4.98 % 10 OH+O=>O2+H 4.61 % 2 OH+H=>H2+O OH 66.21 % 1 H2+O=>OH+H 10.08 % 2 OH+H=>H2+O 5.76 % 3 H2+OH=>H2O+H 5.68 % 4 H2O+H=>H2+OH 4.89 % 40 O+H2O=>2OH 4.73 % 39 2OH=>O+H2O 1.21 % 9 O2+H=>OH+O 1.20 % 10 OH+O=>O2+H HO2 98.09 % 1 H2+O=>OH+H 1.44 % 2 OH+H=>H2+O N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 2 species assumed at QSS: H2 59.42 % 1 H2+O=>OH+H 21.23 % 2 OH+H=>H2+O 9.68 % 3 H2+OH=>H2O+H 9.54 % 4 H2O+H=>H2+OH O2 70.75 % 1 H2+O=>OH+H 23.58 % 2 OH+H=>H2+O 2.81 % 9 O2+H=>OH+O 2.78 % 10 OH+O=>O2+H H2O 44.21 % 1 H2+O=>OH+H 16.97 % 2 OH+H=>H2+O 13.63 % 3 H2+OH=>H2O+H 13.44 % 4 H2O+H=>H2+OH 5.79 % 40 O+H2O=>2OH 5.59 % 39 2OH=>O+H2O H2O2 71.21 % 1 H2+O=>OH+H 10.28 % 2 OH+H=>H2+O 4.54 % 3 H2+OH=>H2O+H 4.48 % 4 H2O+H=>H2+OH 3.90 % 40 O+H2O=>2OH 3.77 % 39 2OH=>O+H2O .81 % 9 O2+H=>OH+O .80 % 10 OH+O=>O2+H H 29.59 % 3 H2+OH=>H2O+H 29.16 % 4 H2O+H=>H2+OH 21.54 % 2 OH+H=>H2+O 6.41 % 1 H2+O=>OH+H 6.22 % 9 O2+H=>OH+O 6.14 % 10 OH+O=>O2+H O 62.44 % 1 H2+O=>OH+H 9.89 % 2 OH+H=>H2+O 9.27 % 40 O+H2O=>2OH 8.96 % 39 2OH=>O+H2O 4.59 % 9 O2+H=>OH+O 4.54 % 10 OH+O=>O2+H OH 72.14 % 1 H2+O=>OH+H 10.55 % 2 OH+H=>H2+O 4.19 % 3 H2+OH=>H2O+H 4.13 % 4 H2O+H=>H2+OH 3.56 % 40 O+H2O=>2OH 3.44 % 39 2OH=>O+H2O .88 % 9 O2+H=>OH+O .87 % 10 OH+O=>O2+H HO2 71.05 % 1 H2+O=>OH+H 12.97 % 2 OH+H=>H2+O 3.98 % 3 H2+OH=>H2O+H 3.92 % 4 H2O+H=>H2+OH 3.86 % 40 O+H2O=>2OH 3.73 % 39 2OH=>O+H2O N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 3 species assumed at QSS: H2 55.75 % 1 H2+O=>OH+H 22.20 % 2 OH+H=>H2+O 9.91 % 3 H2+OH=>H2O+H 9.76 % 4 H2O+H=>H2+OH 1.12 % 40 O+H2O=>2OH 1.08 % 39 2OH=>O+H2O O2 70.27 % 1 H2+O=>OH+H 23.63 % 2 OH+H=>H2+O 2.83 % 9 O2+H=>OH+O 2.80 % 10 OH+O=>O2+H H2O 70.68 % 1 H2+O=>OH+H 17.04 % 2 OH+H=>H2+O 5.37 % 3 H2+OH=>H2O+H 5.29 % 4 H2O+H=>H2+OH .61 % 40 O+H2O=>2OH .59 % 39 2OH=>O+H2O H2O2 77.49 % 1 H2+O=>OH+H 11.37 % 2 OH+H=>H2+O 3.06 % 3 H2+OH=>H2O+H 3.02 % 4 H2O+H=>H2+OH 2.25 % 9 O2+H=>OH+O 2.22 % 10 OH+O=>O2+H H 24.96 % 1 H2+O=>OH+H 20.85 % 3 H2+OH=>H2O+H 20.55 % 4 H2O+H=>H2+OH 19.27 % 2 OH+H=>H2+O 4.82 % 9 O2+H=>OH+O 4.76 % 10 OH+O=>O2+H 2.13 % 40 O+H2O=>2OH 2.06 % 39 2OH=>O+H2O O 76.14 % 1 H2+O=>OH+H 11.36 % 2 OH+H=>H2+O 3.68 % 3 H2+OH=>H2O+H 3.63 % 4 H2O+H=>H2+OH 2.24 % 9 O2+H=>OH+O 2.21 % 10 OH+O=>O2+H OH 78.32 % 1 H2+O=>OH+H 11.75 % 2 OH+H=>H2+O 2.60 % 3 H2+OH=>H2O+H 2.56 % 4 H2O+H=>H2+OH 2.15 % 9 O2+H=>OH+O 2.13 % 10 OH+O=>O2+H HO2 78.13 % 1 H2+O=>OH+H 17.78 % 2 OH+H=>H2+O 1.84 % 3 H2+OH=>H2O+H 1.81 % 4 H2O+H=>H2+OH N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 4 species assumed at QSS: H2 57.16 % 2 OH+H=>H2+O 10.36 % 3 H2+OH=>H2O+H 10.21 % 4 H2O+H=>H2+OH 9.34 % 9 O2+H=>OH+O 9.22 % 10 OH+O=>O2+H 1.57 % 40 O+H2O=>2OH 1.52 % 39 2OH=>O+H2O O2 71.59 % 1 H2+O=>OH+H 20.99 % 2 OH+H=>H2+O 1.81 % 3 H2+OH=>H2O+H 1.78 % 4 H2O+H=>H2+OH 1.63 % 9 O2+H=>OH+O 1.61 % 10 OH+O=>O2+H H2O 79.21 % 1 H2+O=>OH+H 16.31 % 2 OH+H=>H2+O 1.08 % 3 H2+OH=>H2O+H 1.06 % 4 H2O+H=>H2+OH .96 % 9 O2+H=>OH+O .95 % 10 OH+O=>O2+H H2O2 80.42 % 1 H2+O=>OH+H 12.92 % 2 OH+H=>H2+O 1.61 % 3 H2+OH=>H2O+H 1.59 % 4 H2O+H=>H2+OH 1.46 % 9 O2+H=>OH+O 1.44 % 10 OH+O=>O2+H H 78.79 % 1 H2+O=>OH+H 17.32 % 2 OH+H=>H2+O .92 % 3 H2+OH=>H2O+H .91 % 4 H2O+H=>H2+OH .84 % 9 O2+H=>OH+O .83 % 10 OH+O=>O2+H O 80.46 % 1 H2+O=>OH+H 13.57 % 2 OH+H=>H2+O 1.44 % 3 H2+OH=>H2O+H 1.42 % 4 H2O+H=>H2+OH 1.30 % 9 O2+H=>OH+O 1.29 % 10 OH+O=>O2+H OH 80.39 % 1 H2+O=>OH+H 13.13 % 2 OH+H=>H2+O 1.57 % 3 H2+OH=>H2O+H 1.54 % 4 H2O+H=>H2+OH 1.42 % 9 O2+H=>OH+O 1.40 % 10 OH+O=>O2+H HO2 78.45 % 1 H2+O=>OH+H 19.07 % 2 OH+H=>H2+O .60 % 3 H2+OH=>H2O+H .59 % 4 H2O+H=>H2+OH .54 % 9 O2+H=>OH+O .53 % 10 OH+O=>O2+H N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 5 species assumed at QSS: H2 73.97 % 1 H2+O=>OH+H 25.61 % 2 OH+H=>H2+O O2 82.59 % 1 H2+O=>OH+H 17.30 % 2 OH+H=>H2+O H2O 79.05 % 1 H2+O=>OH+H 20.61 % 2 OH+H=>H2+O H2O2 80.64 % 1 H2+O=>OH+H 19.17 % 2 OH+H=>H2+O H 78.31 % 1 H2+O=>OH+H 21.38 % 2 OH+H=>H2+O O 80.62 % 1 H2+O=>OH+H 19.16 % 2 OH+H=>H2+O OH 80.59 % 1 H2+O=>OH+H 19.23 % 2 OH+H=>H2+O HO2 82.06 % 1 H2+O=>OH+H 17.83 % 2 OH+H=>H2+O N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 6 species assumed at QSS: H2 86.47 % 1 H2+O=>OH+H 13.53 % 2 OH+H=>H2+O O2 85.25 % 1 H2+O=>OH+H 14.75 % 2 OH+H=>H2+O H2O 79.68 % 1 H2+O=>OH+H 20.32 % 2 OH+H=>H2+O H2O2 85.26 % 1 H2+O=>OH+H 14.74 % 2 OH+H=>H2+O H 83.43 % 1 H2+O=>OH+H 16.57 % 2 OH+H=>H2+O O 99.46 % 1 H2+O=>OH+H .54 % 2 OH+H=>H2+O OH 83.99 % 1 H2+O=>OH+H 16.01 % 2 OH+H=>H2+O HO2 84.30 % 1 H2+O=>OH+H 15.70 % 2 OH+H=>H2+O N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 7 species assumed at QSS: H2 72.44 % 1 H2+O=>OH+H 27.56 % 2 OH+H=>H2+O O2 72.72 % 1 H2+O=>OH+H 27.28 % 2 OH+H=>H2+O H2O 72.39 % 1 H2+O=>OH+H 27.61 % 2 OH+H=>H2+O H2O2 73.26 % 1 H2+O=>OH+H 26.74 % 2 OH+H=>H2+O H 71.75 % 1 H2+O=>OH+H 28.25 % 2 OH+H=>H2+O O 72.81 % 1 H2+O=>OH+H 27.19 % 2 OH+H=>H2+O OH 73.46 % 1 H2+O=>OH+H 26.54 % 2 OH+H=>H2+O HO2 72.21 % 1 H2+O=>OH+H 27.79 % 2 OH+H=>H2+O N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 8 species assumed at QSS: H2 100.00 % 1 H2+O=>OH+H O2 100.00 % 1 H2+O=>OH+H H2O 100.00 % 1 H2+O=>OH+H H2O2 100.00 % 1 H2+O=>OH+H H 100.00 % 1 H2+O=>OH+H O 100.00 % 1 H2+O=>OH+H OH 100.00 % 1 H2+O=>OH+H HO2 100.00 % 1 H2+O=>OH+H N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 9 species assumed at QSS: H2 56.75 % 1 H2+O=>OH+H 17.39 % 2 OH+H=>H2+O 6.23 % 3 H2+OH=>H2O+H 6.14 % 4 H2O+H=>H2+OH 3.66 % 9 O2+H=>OH+O 3.62 % 10 OH+O=>O2+H 2.94 % 40 O+H2O=>2OH 2.84 % 39 2OH=>O+H2O O2 69.59 % 1 H2+O=>OH+H 16.17 % 2 OH+H=>H2+O 2.87 % 3 H2+OH=>H2O+H 2.84 % 40 O+H2O=>2OH 2.83 % 4 H2O+H=>H2+OH 2.74 % 39 2OH=>O+H2O 1.19 % 9 O2+H=>OH+O 1.18 % 10 OH+O=>O2+H H2O 76.05 % 1 H2+O=>OH+H 13.20 % 2 OH+H=>H2+O 2.82 % 3 H2+OH=>H2O+H 2.78 % 4 H2O+H=>H2+OH 1.24 % 40 O+H2O=>2OH 1.20 % 39 2OH=>O+H2O 1.10 % 9 O2+H=>OH+O 1.08 % 10 OH+O=>O2+H H2O2 30.12 % 1 H2+O=>OH+H 18.05 % 40 O+H2O=>2OH 17.44 % 39 2OH=>O+H2O 11.14 % 2 OH+H=>H2+O 4.97 % 9 O2+H=>OH+O 4.91 % 10 OH+O=>O2+H 4.49 % 20 2OH(+M)=>H2O2(+M) 4.41 % 19 H2O2(+M)=>2OH(+M) 1.87 % 3 H2+OH=>H2O+H 1.84 % 4 H2O+H=>H2+OH H 67.26 % 1 H2+O=>OH+H 15.86 % 2 OH+H=>H2+O 6.21 % 3 H2+OH=>H2O+H 6.12 % 4 H2O+H=>H2+OH 1.54 % 40 O+H2O=>2OH 1.49 % 39 2OH=>O+H2O .69 % 9 O2+H=>OH+O .68 % 10 OH+O=>O2+H O 70.27 % 1 H2+O=>OH+H 8.84 % 2 OH+H=>H2+O 5.09 % 3 H2+OH=>H2O+H 5.01 % 4 H2O+H=>H2+OH 2.89 % 40 O+H2O=>2OH 2.80 % 39 2OH=>O+H2O 2.25 % 9 O2+H=>OH+O 2.22 % 10 OH+O=>O2+H OH 19.68 % 1 H2+O=>OH+H 18.11 % 3 H2+OH=>H2O+H 17.85 % 4 H2O+H=>H2+OH 13.58 % 40 O+H2O=>2OH 13.13 % 39 2OH=>O+H2O 6.68 % 2 OH+H=>H2+O 3.71 % 9 O2+H=>OH+O 3.67 % 10 OH+O=>O2+H 1.67 % 20 2OH(+M)=>H2O2(+M) 1.64 % 19 H2O2(+M)=>2OH(+M) HO2 61.64 % 1 H2+O=>OH+H 9.33 % 2 OH+H=>H2+O 7.23 % 3 H2+OH=>H2O+H 7.13 % 4 H2O+H=>H2+OH 5.41 % 40 O+H2O=>2OH 5.23 % 39 2OH=>O+H2O 1.74 % 9 O2+H=>OH+O 1.72 % 10 OH+O=>O2+H N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 10 species assumed at QSS: H2 56.75 % 1 H2+O=>OH+H 17.39 % 2 OH+H=>H2+O 6.23 % 3 H2+OH=>H2O+H 6.14 % 4 H2O+H=>H2+OH 3.66 % 9 O2+H=>OH+O 3.62 % 10 OH+O=>O2+H 2.94 % 40 O+H2O=>2OH 2.84 % 39 2OH=>O+H2O O2 69.59 % 1 H2+O=>OH+H 16.17 % 2 OH+H=>H2+O 2.87 % 3 H2+OH=>H2O+H 2.84 % 40 O+H2O=>2OH 2.83 % 4 H2O+H=>H2+OH 2.74 % 39 2OH=>O+H2O 1.19 % 9 O2+H=>OH+O 1.18 % 10 OH+O=>O2+H H2O 76.05 % 1 H2+O=>OH+H 13.20 % 2 OH+H=>H2+O 2.82 % 3 H2+OH=>H2O+H 2.78 % 4 H2O+H=>H2+OH 1.24 % 40 O+H2O=>2OH 1.20 % 39 2OH=>O+H2O 1.10 % 9 O2+H=>OH+O 1.08 % 10 OH+O=>O2+H H2O2 30.12 % 1 H2+O=>OH+H 18.05 % 40 O+H2O=>2OH 17.44 % 39 2OH=>O+H2O 11.14 % 2 OH+H=>H2+O 4.97 % 9 O2+H=>OH+O 4.91 % 10 OH+O=>O2+H 4.49 % 20 2OH(+M)=>H2O2(+M) 4.41 % 19 H2O2(+M)=>2OH(+M) 1.87 % 3 H2+OH=>H2O+H 1.84 % 4 H2O+H=>H2+OH H 67.26 % 1 H2+O=>OH+H 15.86 % 2 OH+H=>H2+O 6.21 % 3 H2+OH=>H2O+H 6.12 % 4 H2O+H=>H2+OH 1.54 % 40 O+H2O=>2OH 1.49 % 39 2OH=>O+H2O .69 % 9 O2+H=>OH+O .68 % 10 OH+O=>O2+H O 70.27 % 1 H2+O=>OH+H 8.84 % 2 OH+H=>H2+O 5.09 % 3 H2+OH=>H2O+H 5.01 % 4 H2O+H=>H2+OH 2.89 % 40 O+H2O=>2OH 2.80 % 39 2OH=>O+H2O 2.25 % 9 O2+H=>OH+O 2.22 % 10 OH+O=>O2+H OH 19.68 % 1 H2+O=>OH+H 18.11 % 3 H2+OH=>H2O+H 17.85 % 4 H2O+H=>H2+OH 13.58 % 40 O+H2O=>2OH 13.13 % 39 2OH=>O+H2O 6.68 % 2 OH+H=>H2+O 3.71 % 9 O2+H=>OH+O 3.67 % 10 OH+O=>O2+H 1.67 % 20 2OH(+M)=>H2O2(+M) 1.64 % 19 H2O2(+M)=>2OH(+M) HO2 61.64 % 1 H2+O=>OH+H 9.33 % 2 OH+H=>H2+O 7.23 % 3 H2+OH=>H2O+H 7.13 % 4 H2O+H=>H2+OH 5.41 % 40 O+H2O=>2OH 5.23 % 39 2OH=>O+H2O 1.74 % 9 O2+H=>OH+O 1.72 % 10 OH+O=>O2+H N2 100.00 % 1 H2+O=>OH+H AR No participating reactions! === ILDM ====================================== Intrinsic Low Dimensional Manifold analysis enthalpy H = -4.326E+04 J/kg Cp = 1.673E+03 J/(kg*K) H/Cp = -25.9 K rho = 1.450E-04 gm/cm3 Specific mole fractions (Y/rho): H2 1.42244E-03 O2 8.90441E-04 H2O 1.15926E-02 H2O2 1.37803E-06 H 7.14442E-04 O 2.06737E-04 OH 5.82352E-04 HO2 1.74763E-07 N2 2.66233E-02 AR 1.79067E-15 1 eigenvalue= -3.51E+07 amplitude = .00 fast mode, relaxed 2 eigenvalue= -2.31E+07 amplitude = .00 fast mode, relaxed 3 eigenvalue= -7.85E+06 amplitude = -.01 fast mode, relaxed 4 eigenvalue= -4.87E+06 amplitude = .02 fast mode, relaxed 5 eigenvalue= -7.34E+05 amplitude = .02 fast mode, relaxed 6 eigenvalue= -1.72E+04 amplitude = -10.97 slow mode, OFF the manifold 7 eigenvalue= -3.48E-07 amplitude = .00 conservation relation 8 eigenvalue= -1.93E-09 amplitude = .00 conservation relation 9 eigenvalue= 0.00E+00 amplitude = .00 conservation relation 10 eigenvalue= 0.00E+00 amplitude = .00 conservation relation Summary: No of trajectories on the manifold : 9 (if FLIMIT= 1.000E+00) No of conserved quantities : 4 (if ZLIMIT= 1.000E+00) (number of elements= 4) No of fast time scales : 5 (if XLIMIT= -1.000E+05) => dimension of the manifold : 1 PROJECTION MATRIX: a chemical interpretation Adding one unit of H2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .52 O2 -.19 H2O .31 H2O2 .00 H .29 O .03 OH .04 HO2 .00 N2 .00 AR .00 Adding one unit of O2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -.30 O2 .75 H2O .18 H2O2 .00 H .06 O .13 OH .19 HO2 .00 N2 .00 AR .00 Adding one unit of H2O changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .04 O2 .01 H2O .97 H2O2 .00 H -.02 O -.01 OH .01 HO2 .00 N2 .00 AR .00 Adding one unit of H2O2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .19 O2 .55 H2O .54 H2O2 .00 H .32 O .14 OH .22 HO2 .00 N2 .00 AR .00 Adding one unit of H changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .58 O2 .07 H2O -.40 H2O2 .00 H .49 O .11 OH .14 HO2 .00 N2 .00 AR .00 Adding one unit of O changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .17 O2 .54 H2O -.46 H2O2 .00 H .37 O .16 OH .21 HO2 .00 N2 .00 AR .00 Adding one unit of OH changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .10 O2 .28 H2O .26 H2O2 .00 H .17 O .07 OH .11 HO2 .00 N2 .00 AR .00 Adding one unit of HO2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -.37 O2 .49 H2O .89 H2O2 .00 H -.14 O .04 OH .09 HO2 .00 N2 .00 AR .00 Adding one unit of N2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .00 O2 .00 H2O .00 H2O2 .00 H .00 O .00 OH .00 HO2 .00 N2 1.00 AR .00 Adding one unit of AR changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .00 O2 .00 H2O .00 H2O2 .00 H .00 O .00 OH .00 HO2 .00 N2 .00 AR 1.00 === THEDYM ================================= Mean thermodynamic properties : mean molecular weight : 23.790 gm/mole density : 1.450E-04 gm/cm3 enthalpy H =-1.029E+10 ergs/mole = -1.029E+03 J/mole internal energy U =-1.766E+11 ergs/mole = -1.766E+04 J/mole entropy S = 2.599E+09 ergs/(mole*K) = 2.599E+02 J/(mole*K) Gibbs free energy G =-5.208E+12 ergs/mole = -5.208E+05 J/mole Helmholtz free energy A =-5.375E+12 ergs/mole = -5.375E+05 J/mole specific heat at constant p Cp = 3.979E+08 ergs/(mole*K) = 3.979E+01 J/(mole*K) specific heat at constant V Cv = 3.148E+08 ergs/(mole*K) = 3.148E+01 J/(mole*K) enthalpy H =-4.326E+08 ergs/gm = -4.326E+04 J/kg internal energy U =-7.422E+09 ergs/gm = -7.422E+05 J/kg entropy S = 1.093E+08 ergs/(gm*K) = 1.093E+04 J/(kg*K) Gibbs free energy G =-2.189E+11 ergs/gm = -2.189E+07 J/kg Helmholtz free energy A =-2.259E+11 ergs/gm = -2.259E+07 J/kg specific heat at constant p Cp = 1.673E+07 ergs/(gm*K) = 1.673E+03 J/(kg*K) specific heat at constant V Cv = 1.323E+07 ergs/(gm*K) = 1.323E+03 J/(kg*K) ******************************************************************************* ------------ HEIGHT = 9.0000 cm ---------- temperature = 2361.20 K pressure = 1.000 atm Mass fractions : H2 8.89747E-04 O2 1.16508E-02 H2O 2.36461E-01 H2O2 1.67247E-06 H 5.48538E-05 O 3.65271E-04 OH 4.87879E-03 HO2 2.53940E-06 N2 7.45695E-01 AR 6.76229E-14 Concentrations (mole/cm**3) : H2 5.56783E-08 O2 4.59323E-08 H2O 1.65582E-06 H2O2 6.20280E-12 H 6.86526E-09 O 2.88011E-09 OH 3.61887E-08 HO2 9.70567E-12 N2 3.35809E-06 AR 2.13548E-19 Molar production rates (mole/(cm**3 * sec)) : H2 -8.38072E-08 O2 -3.34867E-08 H2O 1.17107E-07 H2O2 3.43705E-10 H -3.02338E-08 O -1.37192E-08 OH -3.70037E-08 HO2 -4.89156E-11 N2 0.00000E+00 AR 0.00000E+00 === HSEN =================================== Heat of formation sensitivities Heat-of-formation sensitivities of the concentration of H2 (normalized values) 1 6.253E+00 H2O 2 -2.133E-01 H2 3 -1.070E-01 O2 4 -6.321E-02 H 5 -2.869E-02 O 6 -1.684E-02 OH Heat-of-formation sensitivities of the concentration of O2 (normalized values) 1 1.626E+00 H2O 2 -5.436E-02 H2 3 2.929E-02 H 4 -2.708E-02 O2 5 2.179E-02 O 6 -3.686E-03 OH Heat-of-formation sensitivities of the concentration of H2O (normalized values) 1 -2.851E-01 H2O 2 9.671E-03 H2 3 4.836E-03 O2 4 7.301E-04 OH 5 6.906E-04 H 6 -3.609E-04 O Heat-of-formation sensitivities of the calculated temperature (normalized values) 1 5.602E-01 H2O 2 -1.906E-02 H2 3 -9.552E-03 O2 4 -3.664E-03 H 5 -1.472E-03 OH 6 -1.253E-03 O === UNCAN ================================== Uncertainty analysis based on local sensitivities (i) Warnatz type uncertainty indices Uncertainty indices of reactions with respect to the concentration of H2O 1 6.21127E-05 7 O2+H+H2O=>HO2+H2O 2 6.14497E-05 8 HO2+H2O=>O2+H+H2O 3 1.10262E-06 26 OH+M=>H+O+M 4 8.68915E-07 28 H2O+M=>H+OH+M 5 7.49541E-07 27 H+OH+M=>H2O+M 6 6.92704E-07 25 H+O+M=>OH+M 7 1.82299E-07 42 H2O+O2=>OH+HO2 8 1.40313E-07 41 OH+HO2=>H2O+O2 9 1.34500E-07 6 HO2+M=>O2+H+M 10 1.25819E-07 5 O2+H+M=>HO2+M Uncertainty indices of reactions with respect to the concentration of O2 1 5.96915E-04 7 O2+H+H2O=>HO2+H2O 2 5.63230E-04 8 HO2+H2O=>O2+H+H2O 3 1.00081E-05 26 OH+M=>H+O+M 4 7.87534E-06 28 H2O+M=>H+OH+M 5 5.17737E-06 27 H+OH+M=>H2O+M 6 1.59734E-06 42 H2O+O2=>OH+HO2 7 1.58328E-06 25 H+O+M=>OH+M 8 1.23251E-06 6 HO2+M=>O2+H+M 9 1.13561E-06 5 O2+H+M=>HO2+M 10 7.42452E-07 3 H2+OH=>H2O+H Uncertainty indices of reactions with respect to the calculated temperature 1 5.29380E-05 8 HO2+H2O=>O2+H+H2O 2 4.85613E-05 7 O2+H+H2O=>HO2+H2O 3 9.51722E-07 26 OH+M=>H+O+M 4 7.50226E-07 28 H2O+M=>H+OH+M 5 6.24772E-07 27 H+OH+M=>H2O+M 6 5.87098E-07 25 H+O+M=>OH+M 7 1.58091E-07 42 H2O+O2=>OH+HO2 8 1.15849E-07 6 HO2+M=>O2+H+M 9 1.10295E-07 41 OH+HO2=>H2O+O2 ------------------------------------------------ (ii) Calculation of the variance of the solution H2O Concentration : 1.656E-06 mole/cm3 Variance of the concentration : 1.111E-10 mole/cm3 Square of variance (sigma**2) : 1.234E-20 Contribution of reactions to the sigma**2 : 1 6.23128E-21 50.52 % 7 O2+H+H2O=>HO2+H2O 2 6.09896E-21 49.44 % 8 HO2+H2O=>O2+H+H2O O2 Concentration : 4.593E-08 mole/cm3 Variance of the concentration : 2.894E-11 mole/cm3 Square of variance (sigma**2) : 8.374E-22 Contribution of reactions to the sigma**2 : 1 4.42844E-22 52.89 % 7 O2+H+H2O=>HO2+H2O 2 3.94274E-22 47.09 % 8 HO2+H2O=>O2+H+H2O TEMPERATURE : 2361.198 K Variance of the temperature : .130 K Square of variance (sigma**2) : 1.696E-02 Contribution of reactions to the sigma**2 : 1 9.20428E-03 54.28 % 8 HO2+H2O=>O2+H+H2O 2 7.74522E-03 45.68 % 7 O2+H+H2O=>HO2+H2O === SENS =================================== Sensitivity of species concentrations on rate coefficients Sensitivity of the concentration of H2 1 5.15966E-01 4 H2O+H=>H2+OH 2 -4.21644E-01 3 H2+OH=>H2O+H 3 2.48677E-01 10 OH+O=>O2+H 4 -1.89526E-01 40 O+H2O=>2OH 5 -1.88153E-01 9 O2+H=>OH+O 6 1.83250E-01 39 2OH=>O+H2O 7 -1.80768E-01 27 H+OH+M=>H2O+M 8 1.66896E-01 28 H2O+M=>H+OH+M 9 6.79395E-02 2 OH+H=>H2+O 10 -4.89560E-02 7 O2+H+H2O=>HO2+H2O 11 4.63325E-02 8 HO2+H2O=>O2+H+H2O 12 -4.29109E-02 41 OH+HO2=>H2O+O2 13 -3.79050E-02 5 O2+H+M=>HO2+M 14 3.45794E-02 42 H2O+O2=>OH+HO2 15 -2.59743E-02 29 H+HO2=>H2+O2 16 2.59663E-02 6 HO2+M=>O2+H+M 17 -2.39750E-02 20 2OH(+M)=>H2O2(+M) 18 2.29950E-02 32 2OH=>H+HO2 19 -2.10988E-02 25 H+O+M=>OH+M 20 1.95697E-02 19 H2O2(+M)=>2OH(+M) 21 -1.51116E-02 1 H2+O=>OH+H 22 1.43607E-02 26 OH+M=>H+O+M 23 -1.28904E-02 17 H2O2+OH=>H2O+HO2 24 -1.26170E-02 21 2H+M=>H2+M 25 -6.47641E-03 33 H+HO2=>H2O+O 26 6.07256E-03 30 H2+O2=>H+HO2 27 5.51433E-03 31 H+HO2=>2OH 28 -5.30079E-03 13 H2O2+H=>OH+H2O 29 5.12125E-03 22 H2+M=>2H+M 30 3.43318E-03 34 H2O+O=>H+HO2 31 -3.30582E-03 37 O+HO2=>O2+OH 32 2.73140E-03 38 O2+OH=>O+HO2 33 1.55936E-03 18 H2O+HO2=>H2O2+OH 34 -1.00198E-03 11 H2O2+H=>HO2+H2 Sensitivity of the concentration of H2O 1 2.51090E-02 3 H2+OH=>H2O+H 2 -2.08804E-02 4 H2O+H=>H2+OH 3 1.18449E-02 9 O2+H=>OH+O 4 -9.18245E-03 10 OH+O=>O2+H 5 -9.03432E-03 28 H2O+M=>H+OH+M 6 7.79315E-03 27 H+OH+M=>H2O+M 7 5.47004E-03 1 H2+O=>OH+H 8 -4.66421E-03 39 2OH=>O+H2O 9 4.56318E-03 40 O+H2O=>2OH 10 -3.27510E-03 2 OH+H=>H2+O 11 2.58856E-03 31 H+HO2=>2OH 12 2.52266E-03 7 O2+H+H2O=>HO2+H2O 13 -2.49573E-03 8 HO2+H2O=>O2+H+H2O 14 -1.89540E-03 42 H2O+O2=>OH+HO2 15 1.45887E-03 41 OH+HO2=>H2O+O2 16 -1.39843E-03 6 HO2+M=>O2+H+M 17 1.30817E-03 5 O2+H+M=>HO2+M 18 -1.21435E-03 32 2OH=>H+HO2 19 -7.76816E-04 26 OH+M=>H+O+M 20 -5.61872E-04 19 H2O2(+M)=>2OH(+M) 21 5.33224E-04 17 H2O2+OH=>H2O+HO2 22 4.88024E-04 25 H+O+M=>OH+M 23 3.55109E-04 20 2OH(+M)=>H2O2(+M) 24 -3.33717E-04 30 H2+O2=>H+HO2 25 -3.14895E-04 29 H+HO2=>H2+O2 26 -2.77433E-04 22 H2+M=>2H+M 27 -1.81693E-04 34 H2O+O=>H+HO2 28 1.79824E-04 33 H+HO2=>H2O+O 29 -1.49300E-04 38 O2+OH=>O+HO2 30 1.05583E-04 37 O+HO2=>O2+OH 31 -8.50892E-05 18 H2O+HO2=>H2O2+OH 32 4.41966E-05 13 H2O2+H=>OH+H2O Sensitivity of the calculated temperature on rate coefficients 1 1.59600E-02 3 H2+OH=>H2O+H 2 -1.38431E-02 4 H2O+H=>H2+OH 3 -7.80027E-03 28 H2O+M=>H+OH+M 4 6.49590E-03 27 H+OH+M=>H2O+M 5 5.64054E-03 9 O2+H=>OH+O 6 -4.65592E-03 10 OH+O=>O2+H 7 -3.17418E-03 39 2OH=>O+H2O 8 3.04888E-03 40 O+H2O=>2OH 9 2.64581E-03 1 H2+O=>OH+H 10 2.41804E-03 31 H+HO2=>2OH 11 -2.15004E-03 8 HO2+H2O=>O2+H+H2O 12 1.97228E-03 7 O2+H+H2O=>HO2+H2O 13 -1.92329E-03 2 OH+H=>H2+O 14 -1.64371E-03 42 H2O+O2=>OH+HO2 15 -1.20451E-03 6 HO2+M=>O2+H+M 16 1.14676E-03 41 OH+HO2=>H2O+O2 17 -1.03899E-03 32 2OH=>H+HO2 18 -6.70507E-04 26 OH+M=>H+O+M 19 4.27141E-04 17 H2O2+OH=>H2O+HO2 20 -4.20484E-04 19 H2O2(+M)=>2OH(+M) 21 4.13622E-04 25 H+O+M=>OH+M 22 3.86447E-04 5 O2+H+M=>HO2+M 23 3.39436E-04 20 2OH(+M)=>H2O2(+M) 24 -3.19903E-04 29 H+HO2=>H2+O2 25 -2.89689E-04 30 H2+O2=>H+HO2 26 -2.39535E-04 22 H2+M=>2H+M 27 -1.55528E-04 34 H2O+O=>H+HO2 28 -1.29426E-04 38 O2+OH=>O+HO2 29 1.10296E-04 37 O+HO2=>O2+OH 30 1.06868E-04 33 H+HO2=>H2O+O 31 -7.36525E-05 18 H2O+HO2=>H2O2+OH 32 5.00060E-05 21 2H+M=>H2+M === SENG =================================== Overall sensitivity study for the following species: H O No overall sens. # reaction 1 2.12538E-01 10 OH+O=>O2+H 2 1.87790E-01 9 O2+H=>OH+O 3 1.76253E-01 3 H2+OH=>H2O+H 4 1.74138E-01 40 O+H2O=>2OH 5 1.71029E-01 39 2OH=>O+H2O 6 1.64637E-01 28 H2O+M=>H+OH+M 7 1.58840E-01 27 H+OH+M=>H2O+M 8 1.18926E-01 4 H2O+H=>H2+OH 9 1.37343E-02 7 O2+H+H2O=>HO2+H2O 10 1.23933E-02 8 HO2+H2O=>O2+H+H2O 11 1.23327E-02 1 H2+O=>OH+H 12 7.96686E-03 41 OH+HO2=>H2O+O2 13 7.54271E-03 42 H2O+O2=>OH+HO2 14 6.64520E-03 5 O2+H+M=>HO2+M 15 6.11483E-03 2 OH+H=>H2+O 16 3.89176E-03 6 HO2+M=>O2+H+M 17 2.71897E-03 32 2OH=>H+HO2 18 2.11837E-03 31 H+HO2=>2OH 19 1.60393E-03 20 2OH(+M)=>H2O2(+M) 20 1.45473E-03 25 H+O+M=>OH+M 21 1.43988E-03 19 H2O2(+M)=>2OH(+M) 22 1.21773E-03 26 OH+M=>H+O+M 23 9.39410E-04 29 H+HO2=>H2+O2 24 8.07573E-04 17 H2O2+OH=>H2O+HO2 25 2.95184E-04 21 2H+M=>H2+M 26 2.36825E-04 30 H2+O2=>H+HO2 === RALI ================================== Search for rate limiting steps Rate limiting steps of the production rate of species H2O (list of the top 10 reactions) 1 1.76984E+04 3 H2+OH=>H2O+H 2 -1.53493E+04 4 H2O+H=>H2+OH 3 -8.65057E+03 28 H2O+M=>H+OH+M 4 7.20060E+03 27 H+OH+M=>H2O+M 5 6.25795E+03 9 O2+H=>OH+O 6 -5.16541E+03 10 OH+O=>O2+H 7 -3.52216E+03 39 2OH=>O+H2O 8 3.38313E+03 40 O+H2O=>2OH 9 2.93484E+03 1 H2+O=>OH+H 10 2.68200E+03 31 H+HO2=>2OH === RIMP =================================== Importance of reactions: 1 1.20896E+13 20 2OH(+M)=>H2O2(+M) 2 1.20621E+13 19 H2O2(+M)=>2OH(+M) 3 1.55314E+12 40 O+H2O=>2OH 4 1.52707E+12 39 2OH=>O+H2O 5 1.31430E+12 3 H2+OH=>H2O+H 6 1.30234E+12 4 H2O+H=>H2+OH 7 6.18611E+10 42 H2O+O2=>OH+HO2 8 5.32267E+10 41 OH+HO2=>H2O+O2 9 3.85358E+10 2 OH+H=>H2+O 10 3.65012E+10 31 H+HO2=>2OH 11 3.47566E+10 1 H2+O=>OH+H 12 2.33050E+10 32 2OH=>H+HO2 13 1.35921E+10 10 OH+O=>O2+H 14 1.35725E+10 9 O2+H=>OH+O 15 1.32424E+10 8 HO2+H2O=>O2+H+H2O 16 1.31640E+10 7 O2+H+H2O=>HO2+H2O 17 4.15433E+09 6 HO2+M=>O2+H+M 18 4.12622E+09 5 O2+H+M=>HO2+M 19 1.92156E+09 30 H2+O2=>H+HO2 20 1.86341E+09 29 H+HO2=>H2+O2 21 8.07308E+08 33 H+HO2=>H2O+O 22 7.46808E+08 17 H2O2+OH=>H2O+HO2 23 5.24083E+08 34 H2O+O=>H+HO2 24 3.80201E+08 38 O2+OH=>O+HO2 25 3.32324E+08 37 O+HO2=>O2+OH 26 1.61990E+07 18 H2O+HO2=>H2O2+OH 27 8.60686E+05 44 H2O2+O2=>2HO2 28 4.45631E+05 11 H2O2+H=>HO2+H2 29 4.33782E+05 28 H2O+M=>H+OH+M 30 3.70267E+05 27 H+OH+M=>H2O+M 31 3.47581E+05 13 H2O2+H=>OH+H2O 32 1.60547E+04 43 2HO2=>H2O2+O2 33 1.19852E+04 26 OH+M=>H+O+M 34 1.09577E+04 15 H2O2+O=>OH+HO2 35 1.04170E+04 25 H+O+M=>OH+M 36 1.00205E+04 12 HO2+H2=>H2O2+H 37 4.80767E+03 14 OH+H2O=>H2O2+H 38 9.68940E+02 22 H2+M=>2H+M 39 9.32471E+02 21 2H+M=>H2+M 40 2.33703E+02 16 OH+HO2=>H2O2+O 41 2.79063E+01 46 H2O2+O2=>2HO2 42 2.93731E+00 36 O2+M=>2O+M 43 1.42303E+00 35 2O+M=>O2+M 44 5.20433E-01 45 2HO2=>H2O2+O2 45 2.77616E-02 24 2H2=>2H+H2 46 2.67168E-02 23 2H+H2=>2H2 === PCAF =================================== Principal component analysis of the rate sensitivity matrix: No 1 eigenvalue : 2.41526E+13 eigenvector : 1 -7.07494E-01 20 2OH(+M)=>H2O2(+M) 2 7.06689E-01 19 H2O2(+M)=>2OH(+M) No 2 eigenvalue : 3.95208E+12 eigenvector : 1 5.56600E-01 40 O+H2O=>2OH 2 -5.51909E-01 39 2OH=>O+H2O 3 -4.36834E-01 3 H2+OH=>H2O+H 4 4.34842E-01 4 H2O+H=>H2+OH 5 -5.40642E-02 2 OH+H=>H2+O 6 5.13448E-02 1 H2+O=>OH+H No 3 eigenvalue : 1.83574E+12 eigenvector : 1 5.52267E-01 3 H2+OH=>H2O+H 2 -5.49747E-01 4 H2O+H=>H2+OH 3 4.23008E-01 40 O+H2O=>2OH 4 -4.19443E-01 39 2OH=>O+H2O 5 -1.21233E-01 2 OH+H=>H2+O 6 1.15135E-01 1 H2+O=>OH+H 7 7.05867E-02 10 OH+O=>O2+H 8 -7.05358E-02 9 O2+H=>OH+O No 4 eigenvalue : 2.16158E+11 eigenvector : 1 5.34962E-01 42 H2O+O2=>OH+HO2 2 -4.96225E-01 41 OH+HO2=>H2O+O2 3 -4.10928E-01 31 H+HO2=>2OH 4 3.28350E-01 32 2OH=>H+HO2 5 -2.47512E-01 8 HO2+H2O=>O2+H+H2O 6 2.46779E-01 7 O2+H+H2O=>HO2+H2O 7 -1.38632E-01 6 HO2+M=>O2+H+M 8 1.38162E-01 5 O2+H+M=>HO2+M 9 9.42846E-02 30 H2+O2=>H+HO2 10 -9.28470E-02 29 H+HO2=>H2+O2 11 -6.11125E-02 33 H+HO2=>H2O+O 12 5.81920E-02 17 H2O2+OH=>H2O+HO2 13 4.92392E-02 34 H2O+O=>H+HO2 14 4.19390E-02 38 O2+OH=>O+HO2 15 -3.92096E-02 37 O+HO2=>O2+OH No 5 eigenvalue : 8.65013E+09 eigenvector : 1 -7.03782E-01 10 OH+O=>O2+H 2 7.03275E-01 9 O2+H=>OH+O 3 5.14319E-02 3 H2+OH=>H2O+H 4 -5.11973E-02 4 H2O+H=>H2+OH 5 4.74629E-02 40 O+H2O=>2OH 6 -4.70630E-02 39 2OH=>O+H2O No 6 eigenvalue : 4.44099E+05 eigenvector : 1 6.77373E-01 28 H2O+M=>H+OH+M 2 -6.25820E-01 27 H+OH+M=>H2O+M 3 2.10829E-01 8 HO2+H2O=>O2+H+H2O 4 -2.10205E-01 7 O2+H+H2O=>HO2+H2O 5 1.18086E-01 6 HO2+M=>O2+H+M 6 -1.17686E-01 5 O2+H+M=>HO2+M 7 8.93368E-02 42 H2O+O2=>OH+HO2 8 -8.28679E-02 41 OH+HO2=>H2O+O2 9 -6.86493E-02 31 H+HO2=>2OH 10 5.80504E-02 26 OH+M=>H+O+M 11 5.48538E-02 32 2OH=>H+HO2 12 -5.41196E-02 25 H+O+M=>OH+M 13 -4.95640E-02 17 H2O2+OH=>H2O+HO2 14 2.07448E-02 22 H2+M=>2H+M 15 -2.03507E-02 21 2H+M=>H2+M No 7 eigenvalue : 6.23863E-03 eigenvector : 1 8.86424E-01 44 H2O2+O2=>2HO2 2 2.83749E-01 19 H2O2(+M)=>2OH(+M) 3 2.83431E-01 20 2OH(+M)=>H2O2(+M) 4 1.96253E-01 32 2OH=>H+HO2 5 -8.21374E-02 42 H2O+O2=>OH+HO2 6 6.19687E-02 31 H+HO2=>2OH 7 -3.42683E-02 7 O2+H+H2O=>HO2+H2O 8 -2.66934E-02 8 HO2+H2O=>O2+H+H2O 9 -2.23702E-02 5 O2+H+M=>HO2+M 10 -2.18149E-02 30 H2+O2=>H+HO2 11 2.03537E-02 45 2HO2=>H2O2+O2 No 8 eigenvalue : 5.21650E-04 eigenvector : 1 8.77925E-01 45 2HO2=>H2O2+O2 2 2.28256E-01 19 H2O2(+M)=>2OH(+M) 3 2.28054E-01 20 2OH(+M)=>H2O2(+M) 4 -1.46514E-01 32 2OH=>H+HO2 5 1.27751E-01 39 2OH=>O+H2O 6 1.25923E-01 40 O+H2O=>2OH 7 1.20497E-01 41 OH+HO2=>H2O+O2 8 -1.11983E-01 44 H2O2+O2=>2HO2 9 -1.07203E-01 31 H+HO2=>2OH 10 8.41891E-02 7 O2+H+H2O=>HO2+H2O 11 7.37421E-02 5 O2+H+M=>HO2+M 12 5.74063E-02 38 O2+OH=>O+HO2 13 5.27996E-02 17 H2O2+OH=>H2O+HO2 14 -4.91216E-02 37 O+HO2=>O2+OH 15 3.86511E-02 9 O2+H=>OH+O 16 3.86202E-02 10 OH+O=>O2+H 17 3.81998E-02 42 H2O+O2=>OH+HO2 18 3.46443E-02 4 H2O+H=>H2+OH 19 3.40770E-02 3 H2+OH=>H2O+H 20 -3.16883E-02 33 H+HO2=>H2O+O 21 2.97341E-02 28 H2O+M=>H+OH+M 22 -2.91282E-02 43 2HO2=>H2O2+O2 23 -2.73681E-02 27 H+OH+M=>H2O+M 24 -2.28569E-02 29 H+HO2=>H2+O2 No 9 eigenvalue : 1.77635E-04 eigenvector : 1 6.73899E-01 40 O+H2O=>2OH 2 6.55080E-01 39 2OH=>O+H2O 3 1.85362E-01 42 H2O+O2=>OH+HO2 4 -1.57815E-01 45 2HO2=>H2O2+O2 5 -1.11748E-01 1 H2+O=>OH+H 6 1.08416E-01 8 HO2+H2O=>O2+H+H2O 7 1.00247E-01 31 H+HO2=>2OH 8 -9.02883E-02 5 O2+H+M=>HO2+M 9 -4.75765E-02 38 O2+OH=>O+HO2 10 -4.10226E-02 28 H2O+M=>H+OH+M 11 3.90844E-02 2 OH+H=>H2+O 12 3.77155E-02 27 H+OH+M=>H2O+M 13 -3.68280E-02 17 H2O2+OH=>H2O+HO2 14 -3.63962E-02 4 H2O+H=>H2+OH 15 -3.17557E-02 7 O2+H+H2O=>HO2+H2O 16 -3.02886E-02 32 2OH=>H+HO2 17 2.83232E-02 44 H2O2+O2=>2HO2 18 -2.35377E-02 30 H2+O2=>H+HO2 19 -2.30667E-02 3 H2+OH=>H2O+H 20 2.30034E-02 33 H+HO2=>H2O+O No 10 eigenvalue : 8.47815E-05 eigenvector : 1 5.55715E-01 41 OH+HO2=>H2O+O2 2 3.83060E-01 32 2OH=>H+HO2 3 -3.57611E-01 8 HO2+H2O=>O2+H+H2O 4 -3.20885E-01 7 O2+H+H2O=>HO2+H2O 5 -3.04610E-01 31 H+HO2=>2OH 6 2.13081E-01 30 H2+O2=>H+HO2 7 2.03366E-01 5 O2+H+M=>HO2+M 8 1.54751E-01 29 H+HO2=>H2+O2 9 -1.18651E-01 19 H2O2(+M)=>2OH(+M) 10 -1.18416E-01 20 2OH(+M)=>H2O2(+M) 11 -1.03862E-01 6 HO2+M=>O2+H+M 12 9.66612E-02 40 O+H2O=>2OH 13 9.33410E-02 34 H2O+O=>H+HO2 14 8.82338E-02 17 H2O2+OH=>H2O+HO2 15 8.55457E-02 39 2OH=>O+H2O 16 8.55265E-02 38 O2+OH=>O+HO2 17 -8.05071E-02 42 H2O+O2=>OH+HO2 18 7.82840E-02 37 O+HO2=>O2+OH 19 -6.68619E-02 10 OH+O=>O2+H 20 -6.67674E-02 1 H2+O=>OH+H 21 -6.23490E-02 9 O2+H=>OH+O 22 4.59740E-02 28 H2O+M=>H+OH+M 23 -4.23734E-02 27 H+OH+M=>H2O+M 24 -2.59244E-02 4 H2O+H=>H2+OH Relation of reaction groups to reactions -------------------------------------------------- Threshold value for eigenvalues : 1.000E-04 Threshold value for eigenvectors : .100 reactions reaction groups 1 H2+O=>OH+H 3 9 2 OH+H=>H2+O 3 3 H2+OH=>H2O+H 2 3 4 H2O+H=>H2+OH 2 3 5 O2+H+M=>HO2+M 4 6 6 HO2+M=>O2+H+M 4 6 7 O2+H+H2O=>HO2+H2O 4 6 8 HO2+H2O=>O2+H+H2O 4 6 9 9 O2+H=>OH+O 5 10 OH+O=>O2+H 5 11 H2O2+H=>HO2+H2 12 HO2+H2=>H2O2+H 13 H2O2+H=>OH+H2O 14 OH+H2O=>H2O2+H 15 H2O2+O=>OH+HO2 16 OH+HO2=>H2O2+O 17 H2O2+OH=>H2O+HO2 18 H2O+HO2=>H2O2+OH 19 H2O2(+M)=>2OH(+M) 1 7 8 20 2OH(+M)=>H2O2(+M) 1 7 8 21 2H+M=>H2+M 22 H2+M=>2H+M 23 2H+H2=>2H2 24 2H2=>2H+H2 25 H+O+M=>OH+M 26 OH+M=>H+O+M 27 H+OH+M=>H2O+M 6 28 H2O+M=>H+OH+M 6 29 H+HO2=>H2+O2 30 H2+O2=>H+HO2 31 H+HO2=>2OH 4 8 9 32 2OH=>H+HO2 4 7 8 33 H+HO2=>H2O+O 34 H2O+O=>H+HO2 35 2O+M=>O2+M 36 O2+M=>2O+M 37 O+HO2=>O2+OH 38 O2+OH=>O+HO2 39 2OH=>O+H2O 2 3 8 9 40 O+H2O=>2OH 2 3 8 9 41 OH+HO2=>H2O+O2 4 8 42 H2O+O2=>OH+HO2 4 9 43 2HO2=>H2O2+O2 44 H2O2+O2=>2HO2 7 8 45 2HO2=>H2O2+O2 8 9 46 H2O2+O2=>2HO2 === ROPAD ================================== Rate-of-production analysis - detailed printout H2 Rate : -8.381E-08 No Contribution # reaction 1 -2.53849E-02 92.1 %C 3 H2+OH=>H2O+H 2 2.52691E-02 91.6 %P 4 H2O+H=>H2+OH 3 2.30077E-03 8.3 %P 2 OH+H=>H2+O 4 -2.18504E-03 7.9 %C 1 H2+O=>OH+H O2 Rate : -3.349E-08 No Contribution # reaction 1 1.30109E-03 98.3 %P 10 OH+O=>O2+H 2 -1.30015E-03 98.2 %C 9 O2+H=>OH+O H2O Rate : 1.171E-07 No Contribution # reaction 1 2.53849E-02 65.1 %P 3 H2+OH=>H2O+H 2 -2.52691E-02 64.8 %C 4 H2O+H=>H2+OH 3 -1.36734E-02 35.1 %C 40 O+H2O=>2OH 4 1.35582E-02 34.8 %P 39 2OH=>O+H2O H2O2 Rate : 3.437E-10 No Contribution # reaction 1 1.19486E-03 100.0 %P 20 2OH(+M)=>H2O2(+M) 2 -1.19350E-03 99.9 %C 19 H2O2(+M)=>2OH(+M) H Rate : -3.023E-08 No Contribution # reaction 1 2.53849E-02 87.8 %P 3 H2+OH=>H2O+H 2 -2.52691E-02 87.4 %C 4 H2O+H=>H2+OH 3 -2.30077E-03 8.0 %C 2 OH+H=>H2+O 4 2.18504E-03 7.6 %P 1 H2+O=>OH+H 5 1.30109E-03 4.5 %P 10 OH+O=>O2+H 6 -1.30015E-03 4.5 %C 9 O2+H=>OH+O O Rate : -1.372E-08 No Contribution # reaction 1 -1.36734E-02 79.7 %C 40 O+H2O=>2OH 2 1.35582E-02 79.0 %P 39 2OH=>O+H2O 3 2.30077E-03 13.4 %P 2 OH+H=>H2+O 4 -2.18504E-03 12.7 %C 1 H2+O=>OH+H 5 -1.30109E-03 7.6 %C 10 OH+O=>O2+H 6 1.30015E-03 7.6 %P 9 O2+H=>OH+O OH Rate : -3.700E-08 No Contribution # reaction 1 2.73468E-02 46.7 %P 40 O+H2O=>2OH 2 -2.71163E-02 46.3 %C 39 2OH=>O+H2O 3 -2.53849E-02 43.4 %C 3 H2+OH=>H2O+H 4 2.52691E-02 43.2 %P 4 H2O+H=>H2+OH 5 -2.38972E-03 4.1 %C 20 2OH(+M)=>H2O2(+M) 6 2.38700E-03 4.1 %P 19 H2O2(+M)=>2OH(+M) 7 -2.30077E-03 3.9 %C 2 OH+H=>H2+O 8 2.18504E-03 3.7 %P 1 H2+O=>OH+H 9 -1.30109E-03 2.2 %C 10 OH+O=>O2+H 10 1.30015E-03 2.2 %P 9 O2+H=>OH+O HO2 Rate : -4.892E-11 No Contribution # reaction 1 1.21662E-05 35.8 %P 42 H2O+O2=>OH+HO2 2 -1.12853E-05 33.2 %C 41 OH+HO2=>H2O+O2 3 -9.34543E-06 27.5 %C 31 H+HO2=>2OH 4 7.46741E-06 22.0 %P 32 2OH=>H+HO2 5 -5.62898E-06 16.5 %C 8 HO2+H2O=>O2+H+H2O 6 5.61231E-06 16.5 %P 7 O2+H+H2O=>HO2+H2O 7 -3.15280E-06 9.3 %C 6 HO2+M=>O2+H+M 8 3.14212E-06 9.2 %P 5 O2+H+M=>HO2+M 9 2.14424E-06 6.3 %P 30 H2+O2=>H+HO2 10 -2.11155E-06 6.2 %C 29 H+HO2=>H2+O2 11 -1.38984E-06 4.1 %C 33 H+HO2=>H2O+O 12 1.32342E-06 3.9 %P 17 H2O2+OH=>H2O+HO2 13 1.11981E-06 3.3 %P 34 H2O+O=>H+HO2 14 9.53785E-07 2.8 %P 38 O2+OH=>O+HO2 15 -8.91713E-07 2.6 %C 37 O+HO2=>O2+OH 16 -1.94911E-07 .6 %C 18 H2O+HO2=>H2O2+OH N2 Rate : 0.000E+00 No Contribution # reaction --- No significant contribution --- AR Rate : 0.000E+00 No Contribution # reaction --- No significant contribution --- === ROPAB ================================== Rate-of-production analysis - brief printout H2 4 / 3 O2 10 / 9 H2O 3 39 / 4 40 H2O2 20 / 19 H 3 / 4 O 39 ( 2 ) / 40 ( 1) OH 40 4 / 39 3 HO2 42 32 7 ( 5 30 17 ) / 41 31 8 ( 6 29 33) N2 --- No significant reaction --- AR --- No significant reaction --- === ATOMFLOW =============================== Fluxes of elements from species to species Net fluxes of element H absolute rel. 1 H2O => OH 4.422E-02 mole/(cm3 sec) 1.0000 61.84% 38.09% 0.03% 2 OH => H2O 4.407E-02 mole/(cm3 sec) .9965 61.53% 38.40% 0.03% 3 H2 => H2O 3.385E-02 mole/(cm3 sec) .7654 100.0% 4 H2O => H2 3.369E-02 mole/(cm3 sec) .7619 100.0% 5 H => H2 1.915E-02 mole/(cm3 sec) .4331 87.96% 12.01% 0.01% 6 H2 => H 1.911E-02 mole/(cm3 sec) .4322 88.55% 11.43% 0.01% 7 OH => H 9.771E-03 mole/(cm3 sec) .2210 86.59% 13.31% 0.07% 8 H => OH 9.734E-03 mole/(cm3 sec) .2201 86.53% 13.35% 0.09% 9 OH => H2O2 2.390E-03 mole/(cm3 sec) .0540 100.0% 10 H2O2 => OH 2.387E-03 mole/(cm3 sec) .0540 99.99% 11 OH => H2 2.301E-03 mole/(cm3 sec) .0520 100.0% 12 H2 => OH 2.185E-03 mole/(cm3 sec) .0494 100.0% 13 H2O => H 1.626E-05 mole/(cm3 sec) .0004 93.01% 6.88% 0.09% 14 H => H2O 1.549E-05 mole/(cm3 sec) .0004 90.15% 8.96% 0.87% 15 H2O => HO2 1.329E-05 mole/(cm3 sec) .0003 91.57% 8.42% 16 HO2 => H2O 1.268E-05 mole/(cm3 sec) .0003 89.03% 10.96% 17 HO2 => OH 1.030E-05 mole/(cm3 sec) .0002 90.71% 8.65% 0.63% 18 OH => HO2 8.862E-06 mole/(cm3 sec) .0002 84.26% 10.76% 4.97% 19 HO2 => H 8.783E-06 mole/(cm3 sec) .0002 64.08% 35.89% 0.01% 20 H => HO2 8.765E-06 mole/(cm3 sec) .0002 64.02% 35.84% 0.12% 21 H2 => HO2 2.144E-06 mole/(cm3 sec) .0000 100.0% 22 HO2 => H2 2.112E-06 mole/(cm3 sec) .0000 100.0% 23 H2O2 => H2O 2.035E-06 mole/(cm3 sec) .0000 86.72% 13.27% 24 H2O2 => HO2 9.544E-07 mole/(cm3 sec) .0000 92.44% 4.74% 2.25% 25 H2O => H2O2 2.917E-07 mole/(cm3 sec) .0000 89.10% 10.89% 26 HO2 => H2O2 1.401E-07 mole/(cm3 sec) .0000 92.72% 4.41% 2.3% 27 H2O2 => H2 4.310E-08 mole/(cm3 sec) .0000 100.0% 28 H2 => H2O2 6.464E-09 mole/(cm3 sec) .0000 100.0% Corrected fluxes of element H absolute rel. 1 H2O => OH 1.545E-04 mole/(cm3 sec) 1.0000 2 H2 => H2O 1.544E-04 mole/(cm3 sec) .9991 3 OH => H2 1.157E-04 mole/(cm3 sec) .7489 4 H => H2 3.850E-05 mole/(cm3 sec) .2491 5 OH => H 3.769E-05 mole/(cm3 sec) .2439 6 OH => H2O2 2.595E-06 mole/(cm3 sec) .0168 7 H2O2 => H2O 1.743E-06 mole/(cm3 sec) .0113 8 HO2 => OH 1.440E-06 mole/(cm3 sec) .0093 9 H2O2 => HO2 8.143E-07 mole/(cm3 sec) .0053 10 H2O => H 7.616E-07 mole/(cm3 sec) .0049 11 H2O => HO2 6.109E-07 mole/(cm3 sec) .0040 12 H2O2 => H2 3.664E-08 mole/(cm3 sec) .0002 13 H2 => HO2 3.269E-08 mole/(cm3 sec) .0002 14 HO2 => H 1.820E-08 mole/(cm3 sec) .0001 Net fluxes of element O absolute rel. 1 H2O => OH 3.896E-02 mole/(cm3 sec) 1.0000 64.85% 35.09% 0.03% 2 OH => H2O 3.896E-02 mole/(cm3 sec) 1.0000 65.15% 34.79% 0.03% 3 OH => O 1.586E-02 mole/(cm3 sec) .4071 85.48% 14.50% 4 O => OH 1.586E-02 mole/(cm3 sec) .4071 86.21% 13.77% 5 OH => H2O2 2.390E-03 mole/(cm3 sec) .0613 100.0% 6 H2O2 => OH 2.387E-03 mole/(cm3 sec) .0613 99.99% 7 OH => O2 1.309E-03 mole/(cm3 sec) .0336 99.42% 0.57% 8 O2 => OH 1.308E-03 mole/(cm3 sec) .0336 99.38% 0.61% 9 O => O2 1.302E-03 mole/(cm3 sec) .0334 99.95% 0.04% 10 O2 => O 1.301E-03 mole/(cm3 sec) .0334 99.94% 0.04% 11 O2 => HO2 3.934E-05 mole/(cm3 sec) .0010 41.23% 28.53% 15.97% 12 HO2 => O2 3.803E-05 mole/(cm3 sec) .0010 39.56% 29.60% 16.58% 13 HO2 => OH 1.942E-05 mole/(cm3 sec) .0005 96.26% 3.06% 0.66% 14 OH => HO2 1.645E-05 mole/(cm3 sec) .0004 90.77% 5.36% 3.86% 15 H2O => HO2 9.231E-06 mole/(cm3 sec) .0002 87.86% 12.13% 16 HO2 => H2O 8.913E-06 mole/(cm3 sec) .0002 84.40% 15.59% 17 H2O2 => HO2 1.881E-06 mole/(cm3 sec) .0000 93.78% 3.43% 2.4% 18 HO2 => O 1.390E-06 mole/(cm3 sec) .0000 99.96% 0.03% 19 O => HO2 1.123E-06 mole/(cm3 sec) .0000 99.69% 0.3% 20 H2O2 => H2O 1.085E-06 mole/(cm3 sec) .0000 81.32% 18.67% 21 HO2 => H2O2 2.768E-07 mole/(cm3 sec) .0000 93.89% 3.5% 2.23% 22 H2O => H2O2 1.538E-07 mole/(cm3 sec) .0000 84.50% 15.49% Corrected fluxes of element O absolute rel. 1 HO2 => OH 2.962E-06 mole/(cm3 sec) 1.0000 2 OH => H2O2 2.537E-06 mole/(cm3 sec) .8563 3 H2O2 => HO2 1.605E-06 mole/(cm3 sec) .5417 4 O2 => HO2 1.307E-06 mole/(cm3 sec) .4413 5 H2O2 => H2O 9.311E-07 mole/(cm3 sec) .3143 6 O => O2 8.897E-07 mole/(cm3 sec) .3003 7 OH => O 6.088E-07 mole/(cm3 sec) .2055 8 H2O => OH 4.967E-07 mole/(cm3 sec) .1677 9 OH => O2 3.507E-07 mole/(cm3 sec) .1184 10 H2O => HO2 3.173E-07 mole/(cm3 sec) .1071 11 HO2 => O 2.671E-07 mole/(cm3 sec) .0902 === CONNECT =================================== Investigation of the connection of species You are interested in how closely are the species connected kinetically to the core species below: H2O Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O 1 OH 11.30 2 H2O * 11.04 3 H2 10.67 4 H 10.67 5 O 10.13 6 HO2 4.06 7 O2 4.03 8 H2O2 2.23 9 N2 .73 Now let us add the highest ranked non-group member species to the group. (Calculation No 2) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH 1 OH * 12.77 2 H2O * 12.34 3 O 11.78 4 H 11.68 5 H2 11.64 6 H2O2 9.62 7 O2 9.10 8 N2 6.82 9 HO2 4.81 Now let us add the highest ranked non-group member species to the group. (Calculation No 3) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH O 1 OH * 13.00 2 H2O * 12.50 3 O * 12.33 4 H 11.74 5 H2 11.67 6 O2 10.01 7 H2O2 9.62 8 N2 6.82 9 HO2 4.82 Now let us add the highest ranked non-group member species to the group. (Calculation No 4) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH O H 1 OH * 13.03 2 H2O * 12.59 3 O * 12.34 4 H * 12.16 5 H2 12.11 6 O2 10.08 7 H2O2 9.62 8 N2 6.82 9 HO2 4.92 Now let us add the highest ranked non-group member species to the group. (Calculation No 5) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH O H H2 1 OH * 13.03 2 H2O * 12.60 3 O * 12.34 4 H * 12.20 5 H2 * 12.15 6 O2 10.08 7 H2O2 9.62 8 N2 6.82 9 HO2 4.92 Now let us add the highest ranked non-group member species to the group. (Calculation No 6) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH O H H2 O2 1 OH * 13.03 2 H2O * 12.60 3 O * 12.34 4 H * 12.20 5 H2 * 12.15 6 O2 * 10.14 7 H2O2 9.62 8 N2 6.82 9 HO2 5.75 Now let us add the highest ranked non-group member species to the group. (Calculation No 7) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH O H H2 O2 H2O2 1 OH * 13.77 2 H2O2 * 13.08 3 H2O * 12.72 4 O * 12.34 5 H * 12.20 6 H2 * 12.15 7 N2 10.28 8 O2 * 10.14 9 HO2 5.96 Now let us add the highest ranked non-group member species to the group. (Calculation No 8) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH O H H2 O2 H2O2 N2 1 OH * 13.77 2 H2O2 * 13.08 3 H2O * 12.72 4 O * 12.34 5 H * 12.20 6 H2 * 12.15 7 N2 * 10.28 8 O2 * 10.14 9 HO2 5.96 Now let us add the highest ranked non-group member species to the group. (Calculation No 9) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH O H H2 O2 H2O2 N2 HO2 1 OH * 13.77 2 H2O2 * 13.08 3 H2O * 12.72 4 O * 12.34 5 H * 12.20 6 H2 * 12.15 7 HO2 * 11.68 8 O2 * 11.41 9 N2 * 10.28 Now let us add the highest ranked non-group member species to the group. (Calculation No 10) Effect of the perturbation of the concentration of each species on the rate of the following group of species (log units) : H2O OH O H H2 O2 H2O2 N2 HO2 AR 1 OH * 13.77 2 H2O2 * 13.08 3 H2O * 12.72 4 O * 12.34 5 H * 12.20 6 H2 * 12.15 7 HO2 * 11.68 8 O2 * 11.41 9 N2 * 10.28 No more species === LIFETIME =============================== Chemical lifetime of species: (sec) 1. N2 --- No consuming reaction, infinite lifetime --- 2. AR --- No consuming reaction, infinite lifetime --- 3. H2O 4.248E-05 4. O2 3.469E-05 5. H2 2.019E-06 6. OH 6.182E-07 7. HO2 2.854E-07 8. H 2.375E-07 9. O 1.678E-07 10. H2O2 5.190E-09 === QSSAS ================================== Instantaneous QSSA error of single species : relative error absolute error 1. O2 2.529E-03 % 1.162E-12 mole/cm**3 2. H2 3.040E-04 % 1.692E-13 mole/cm**3 3. H2O -3.004E-04 % -4.974E-12 mole/cm**3 4. HO2 1.438E-04 % 1.396E-17 mole/cm**3 5. H 1.046E-04 % 7.180E-15 mole/cm**3 6. O 7.994E-05 % 2.302E-15 mole/cm**3 7. OH 6.321E-05 % 2.288E-14 mole/cm**3 8. H2O2 -2.876E-05 % -1.784E-18 mole/cm**3 === QSSAG ================================== Instantaneous QSSA error of a group of species : relative error absolute error 1. H 1.825E-04 % 1.253E-14 mole/cm**3 2. OH 9.233E-05 % 3.341E-14 mole/cm**3 3. HO2 1.381E-04 % 1.340E-17 mole/cm**3 === CSP ======================================== Computational Singular Perturbation (CSP) analysis Summary of eigenvalues : real unstable (ev>=0) : 1 complex stable (Re(ev)<0) : 0 complex unstable (Re(ev)>=0) : 0 real stable (ev<0) : 7 zero (ev<1.E-10) : 2 ---- Radical pointer ---- * Mode 1 (Eigenvalue: -1.92802E+08) --Single mode-- --Cumulative-- H2O2 ( .999 ) H2O2 ( .999 ) OH ( .001 ) OH ( .001 ) O ( .000 ) O ( .000 ) HO2 ( .000 ) HO2 ( .000 ) H ( .000 ) H ( .000 ) H2O ( .000 ) H2O ( .000 ) H2 ( .000 ) H2 ( .000 ) O2 ( .000 ) O2 ( .000 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 2 (Eigenvalue: -7.45368E+06) --Single mode-- --Cumulative-- O ( .768 ) H2O2 ( .999 ) OH ( .230 ) O ( .768 ) H2O ( .001 ) OH ( .230 ) H ( .001 ) H2O ( .001 ) H2 ( .000 ) H ( .001 ) H2O2 ( .000 ) H2 ( .000 ) O2 ( .000 ) O2 ( .000 ) HO2 ( .000 ) HO2 ( .000 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 3 (Eigenvalue: -5.41856E+06) --Single mode-- --Cumulative-- H ( .775 ) H2O2 ( 1.000 ) OH ( .096 ) O ( .808 ) H2 ( .086 ) H ( .776 ) O ( .041 ) OH ( .326 ) H2O ( .002 ) H2 ( .086 ) O2 ( .000 ) H2O ( .004 ) HO2 ( .000 ) O2 ( .000 ) H2O2 ( .000 ) HO2 ( .000 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 4 (Eigenvalue: -3.50517E+06) --Single mode-- --Cumulative-- HO2 ( 1.000 ) HO2 ( 1.000 ) O2 ( .000 ) H2O2 ( 1.000 ) H ( .000 ) O ( .808 ) H2 ( .000 ) H ( .776 ) OH ( .000 ) OH ( .326 ) H2O ( .000 ) H2 ( .086 ) H2O2 ( .000 ) H2O ( .004 ) O ( .000 ) O2 ( .001 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) ^^^^^^^^^^^^^^^^ FAST TIMESCALES ^^^^^^^^^^^^^^^^^^^^^ ______________________________________________________ vvvvvvvvvvvvvvvv SLOW TIMESCALES vvvvvvvvvvvvvvvvvvvvv * Mode 5 (Eigenvalue: -1.43717E+05) --Single mode-- --Cumulative-- OH ( .467 ) HO2 ( 1.000 ) H2 ( .196 ) H2O2 ( 1.000 ) O2 ( .179 ) O ( .933 ) O ( .125 ) H ( .809 ) H ( .033 ) OH ( .793 ) H2O ( .001 ) H2 ( .282 ) H2O2 ( .000 ) O2 ( .179 ) HO2 ( .000 ) H2O ( .004 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 6 (Eigenvalue: -1.30714E+03) --Single mode-- --Cumulative-- H2 ( .471 ) H2O2 ( 1.000 ) H ( .183 ) HO2 ( 1.000 ) OH ( .165 ) H ( .992 ) O2 ( .095 ) O ( .989 ) O ( .056 ) OH ( .958 ) H2O ( .029 ) H2 ( .754 ) H2O2 ( .000 ) O2 ( .274 ) HO2 ( .000 ) H2O ( .034 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 7 (Eigenvalue: -8.23401E-07) --Single mode-- --Cumulative-- H2O ( .595 ) H2O2 ( 1.000 ) O2 ( .225 ) HO2 ( 1.000 ) H2 ( .170 ) H ( .997 ) H ( .005 ) O ( .992 ) O ( .003 ) OH ( .959 ) OH ( .001 ) H2 ( .923 ) HO2 ( .000 ) H2O ( .628 ) H2O2 ( .000 ) O2 ( .499 ) AR ( .000 ) N2 ( .000 ) N2 ( .000 ) AR ( .000 ) * Mode 8 (Eigenvalue: 0.00000E+00) --Single mode-- --Cumulative-- N2 ( 1.000 ) N2 ( 1.000 ) AR ( .000 ) H2O2 ( 1.000 ) HO2 ( .000 ) HO2 ( 1.000 ) OH ( .000 ) H ( .997 ) O ( .000 ) O ( .992 ) H ( .000 ) OH ( .959 ) H2O2 ( .000 ) H2 ( .923 ) H2O ( .000 ) H2O ( .628 ) O2 ( .000 ) O2 ( .499 ) H2 ( .000 ) AR ( .000 ) * Mode 9 (Eigenvalue: 0.00000E+00) --Single mode-- --Cumulative-- AR ( 1.000 ) N2 ( 1.000 ) N2 ( .000 ) AR ( 1.000 ) HO2 ( .000 ) H2O2 ( 1.000 ) OH ( .000 ) HO2 ( 1.000 ) O ( .000 ) H ( .997 ) H ( .000 ) O ( .992 ) H2O2 ( .000 ) OH ( .959 ) H2O ( .000 ) H2 ( .923 ) O2 ( .000 ) H2O ( .628 ) H2 ( .000 ) O2 ( .499 ) * Mode 10 (Eigenvalue: 5.23003E-06) --Single mode-- --Cumulative-- O2 ( .501 ) O2 ( 1.000 ) H2O ( .372 ) H2O ( 1.000 ) H2 ( .077 ) O ( 1.000 ) OH ( .041 ) OH ( 1.000 ) O ( .008 ) N2 ( 1.000 ) H ( .003 ) AR ( 1.000 ) HO2 ( .000 ) H2 ( 1.000 ) H2O2 ( .000 ) H2O2 ( 1.000 ) AR ( .000 ) H ( 1.000 ) N2 ( .000 ) HO2 ( 1.000 ) ---- PARTICIPATION INDEX ---- Mode 1 Eigenvalue: -1.92802E+08 ( Amplitude: -8.02841E-10) Contributing reactions: 49.17 % 20 2OH(+M)=>H2O2(+M) 49.11 % 19 H2O2(+M)=>2OH(+M) Mode 2 Eigenvalue: -7.45368E+06 ( Amplitude: -1.46648E-08) Contributing reactions: 34.60 % 40 O+H2O=>2OH 34.31 % 39 2OH=>O+H2O 8.49 % 3 H2+OH=>H2O+H 8.45 % 4 H2O+H=>H2+OH 5.05 % 2 OH+H=>H2+O 4.80 % 1 H2+O=>OH+H 2.10 % 10 OH+O=>O2+H 2.10 % 9 O2+H=>OH+O Mode 3 Eigenvalue: -5.41856E+06 ( Amplitude: 1.39346E-08) Contributing reactions: 42.48 % 3 H2+OH=>H2O+H 42.29 % 4 H2O+H=>H2+OH 4.02 % 2 OH+H=>H2+O 3.82 % 1 H2+O=>OH+H 2.61 % 10 OH+O=>O2+H 2.60 % 9 O2+H=>OH+O 1.02 % 40 O+H2O=>2OH 1.02 % 39 2OH=>O+H2O Mode 4 Eigenvalue: -3.50517E+06 ( Amplitude: -5.68638E-11) Contributing reactions: 12.43 % 42 H2O+O2=>OH+HO2 11.53 % 41 OH+HO2=>H2O+O2 11.02 % 3 H2+OH=>H2O+H 10.97 % 4 H2O+H=>H2+OH 9.54 % 31 H+HO2=>2OH 7.62 % 32 2OH=>H+HO2 5.75 % 8 HO2+H2O=>O2+H+H2O 5.74 % 7 O2+H+H2O=>HO2+H2O 3.22 % 6 HO2+M=>O2+H+M 3.21 % 5 O2+H+M=>HO2+M 2.19 % 30 H2+O2=>H+HO2 2.16 % 29 H+HO2=>H2+O2 1.46 % 20 2OH(+M)=>H2O2(+M) 1.46 % 19 H2O2(+M)=>2OH(+M) 1.42 % 33 H+HO2=>H2O+O 1.39 % 40 O+H2O=>2OH 1.38 % 39 2OH=>O+H2O 1.35 % 17 H2O2+OH=>H2O+HO2 1.14 % 34 H2O+O=>H+HO2 .97 % 38 O2+OH=>O+HO2 .91 % 37 O+HO2=>O2+OH .76 % 2 OH+H=>H2+O .73 % 1 H2+O=>OH+H .67 % 10 OH+O=>O2+H .67 % 9 O2+H=>OH+O ^^^^^^^^^^^^^^^^ FAST TIMESCALES ^^^^^^^^^^^^^^^^^^^^^ ______________________________________________________ vvvvvvvvvvvvvvvv SLOW TIMESCALES vvvvvvvvvvvvvvvvvvvvv Mode 5 Eigenvalue: -1.43717E+05 ( Amplitude: 1.20006E-08) Contributing reactions: 17.95 % 10 OH+O=>O2+H 17.94 % 9 O2+H=>OH+O 17.52 % 3 H2+OH=>H2O+H 17.44 % 4 H2O+H=>H2+OH 10.94 % 40 O+H2O=>2OH 10.85 % 39 2OH=>O+H2O 3.43 % 2 OH+H=>H2+O 3.26 % 1 H2+O=>OH+H Mode 6 Eigenvalue: -1.30714E+03 ( Amplitude: -1.76672E-07) Contributing reactions: 16.87 % 3 H2+OH=>H2O+H 16.80 % 4 H2O+H=>H2+OH 9.83 % 28 H2O+M=>H+OH+M 9.09 % 27 H+OH+M=>H2O+M 6.10 % 10 OH+O=>O2+H 6.10 % 9 O2+H=>OH+O 4.61 % 40 O+H2O=>2OH 4.57 % 39 2OH=>O+H2O 2.70 % 8 HO2+H2O=>O2+H+H2O 2.69 % 7 O2+H+H2O=>HO2+H2O 2.31 % 2 OH+H=>H2+O 2.19 % 1 H2+O=>OH+H 2.07 % 42 H2O+O2=>OH+HO2 1.92 % 41 OH+HO2=>H2O+O2 1.64 % 31 H+HO2=>2OH 1.51 % 6 HO2+M=>O2+H+M 1.51 % 5 O2+H+M=>HO2+M 1.31 % 32 2OH=>H+HO2 .84 % 26 OH+M=>H+O+M .79 % 25 H+O+M=>OH+M .78 % 20 2OH(+M)=>H2O2(+M) .78 % 19 H2O2(+M)=>2OH(+M) .63 % 17 H2O2+OH=>H2O+HO2 Mode 7 Eigenvalue: -8.23401E-07 ( Amplitude: 5.60037E-16) Contributing reactions: 21.70 % 20 2OH(+M)=>H2O2(+M) 21.67 % 19 H2O2(+M)=>2OH(+M) 12.05 % 10 OH+O=>O2+H 12.04 % 9 O2+H=>OH+O 4.81 % 3 H2+OH=>H2O+H 4.78 % 4 H2O+H=>H2+OH 2.74 % 40 O+H2O=>2OH 2.71 % 39 2OH=>O+H2O 2.40 % 42 H2O+O2=>OH+HO2 2.35 % 28 H2O+M=>H+OH+M 2.23 % 41 OH+HO2=>H2O+O2 2.17 % 27 H+OH+M=>H2O+M 1.93 % 31 H+HO2=>2OH 1.54 % 32 2OH=>H+HO2 .90 % 2 OH+H=>H2+O .85 % 1 H2+O=>OH+H Mode 8 Eigenvalue: 0.00000E+00 ( Amplitude: 0.00000E+00) Contributing reactions: No participating reactions! Mode 9 Eigenvalue: 0.00000E+00 ( Amplitude: 0.00000E+00) Contributing reactions: No participating reactions! Mode 10 Eigenvalue: 5.23003E-06 ( Amplitude: 5.45314E-15) Contributing reactions: 12.03 % 3 H2+OH=>H2O+H 11.99 % 28 H2O+M=>H+OH+M 11.97 % 4 H2O+H=>H2+OH 11.07 % 27 H+OH+M=>H2O+M 6.55 % 20 2OH(+M)=>H2O2(+M) 6.55 % 19 H2O2(+M)=>2OH(+M) 5.83 % 40 O+H2O=>2OH 5.78 % 39 2OH=>O+H2O 3.07 % 8 HO2+H2O=>O2+H+H2O 3.06 % 7 O2+H+H2O=>HO2+H2O 3.00 % 42 H2O+O2=>OH+HO2 2.78 % 41 OH+HO2=>H2O+O2 2.29 % 31 H+HO2=>2OH 1.83 % 32 2OH=>H+HO2 1.72 % 6 HO2+M=>O2+H+M 1.72 % 5 O2+H+M=>HO2+M 1.31 % 10 OH+O=>O2+H 1.31 % 9 O2+H=>OH+O 1.03 % 26 OH+M=>H+O+M .96 % 25 H+O+M=>OH+M .73 % 17 H2O2+OH=>H2O+HO2 .53 % 30 H2+O2=>H+HO2 .52 % 29 H+HO2=>H2+O2 ---- IMPORTANCE INDEX ---- *** For 1 species assumed at QSS: H2 50.10 % 2 OH+H=>H2+O 22.93 % 3 H2+OH=>H2O+H 22.82 % 4 H2O+H=>H2+OH 4.14 % 1 H2+O=>OH+H O2 55.76 % 2 OH+H=>H2+O 41.44 % 1 H2+O=>OH+H 1.37 % 10 OH+O=>O2+H 1.37 % 9 O2+H=>OH+O H2O 55.24 % 2 OH+H=>H2+O 14.25 % 3 H2+OH=>H2O+H 14.19 % 4 H2O+H=>H2+OH 7.68 % 40 O+H2O=>2OH 7.61 % 39 2OH=>O+H2O .98 % 1 H2+O=>OH+H H2O2 50.41 % 1 H2+O=>OH+H 18.23 % 2 OH+H=>H2+O 7.97 % 40 O+H2O=>2OH 7.91 % 39 2OH=>O+H2O 7.38 % 3 H2+OH=>H2O+H 7.35 % 4 H2O+H=>H2+OH H 57.77 % 2 OH+H=>H2+O 13.89 % 3 H2+OH=>H2O+H 13.83 % 4 H2O+H=>H2+OH 13.03 % 1 H2+O=>OH+H .71 % 10 OH+O=>O2+H .71 % 9 O2+H=>OH+O O 48.81 % 2 OH+H=>H2+O 37.07 % 1 H2+O=>OH+H 6.47 % 40 O+H2O=>2OH 6.41 % 39 2OH=>O+H2O .62 % 10 OH+O=>O2+H .61 % 9 O2+H=>OH+O OH 46.74 % 1 H2+O=>OH+H 21.34 % 2 OH+H=>H2+O 8.09 % 40 O+H2O=>2OH 8.02 % 39 2OH=>O+H2O 7.51 % 3 H2+OH=>H2O+H 7.48 % 4 H2O+H=>H2+OH HO2 99.85 % 1 H2+O=>OH+H N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 2 species assumed at QSS: H2 35.67 % 1 H2+O=>OH+H 23.25 % 3 H2+OH=>H2O+H 23.14 % 4 H2O+H=>H2+OH 15.16 % 2 OH+H=>H2+O 1.31 % 40 O+H2O=>2OH 1.29 % 39 2OH=>O+H2O O2 66.15 % 1 H2+O=>OH+H 25.88 % 2 OH+H=>H2+O 2.35 % 10 OH+O=>O2+H 2.35 % 9 O2+H=>OH+O 1.28 % 40 O+H2O=>2OH 1.27 % 39 2OH=>O+H2O H2O 27.95 % 3 H2+OH=>H2O+H 27.82 % 4 H2O+H=>H2+OH 27.43 % 1 H2+O=>OH+H 12.47 % 2 OH+H=>H2+O 1.13 % 10 OH+O=>O2+H 1.12 % 9 O2+H=>OH+O 1.00 % 40 O+H2O=>2OH .99 % 39 2OH=>O+H2O H2O2 63.42 % 1 H2+O=>OH+H 10.93 % 3 H2+OH=>H2O+H 10.88 % 4 H2O+H=>H2+OH 10.80 % 2 OH+H=>H2+O 1.67 % 10 OH+O=>O2+H 1.67 % 9 O2+H=>OH+O H 31.09 % 1 H2+O=>OH+H 28.35 % 3 H2+OH=>H2O+H 28.22 % 4 H2O+H=>H2+OH 7.60 % 2 OH+H=>H2+O 1.51 % 10 OH+O=>O2+H 1.51 % 9 O2+H=>OH+O .81 % 40 O+H2O=>2OH .80 % 39 2OH=>O+H2O O 59.17 % 1 H2+O=>OH+H 12.78 % 3 H2+OH=>H2O+H 12.72 % 4 H2O+H=>H2+OH 11.29 % 2 OH+H=>H2+O 1.77 % 10 OH+O=>O2+H 1.76 % 9 O2+H=>OH+O OH 62.43 % 1 H2+O=>OH+H 11.37 % 2 OH+H=>H2+O 11.07 % 3 H2+OH=>H2O+H 11.02 % 4 H2O+H=>H2+OH 1.73 % 10 OH+O=>O2+H 1.72 % 9 O2+H=>OH+O HO2 99.61 % 1 H2+O=>OH+H N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 3 species assumed at QSS: H2 64.80 % 1 H2+O=>OH+H 24.79 % 2 OH+H=>H2+O 1.99 % 10 OH+O=>O2+H 1.99 % 9 O2+H=>OH+O 1.97 % 3 H2+OH=>H2O+H 1.96 % 4 H2O+H=>H2+OH 1.21 % 40 O+H2O=>2OH 1.20 % 39 2OH=>O+H2O O2 63.75 % 1 H2+O=>OH+H 25.12 % 2 OH+H=>H2+O 2.14 % 10 OH+O=>O2+H 2.14 % 9 O2+H=>OH+O 2.09 % 3 H2+OH=>H2O+H 2.08 % 4 H2O+H=>H2+OH 1.31 % 40 O+H2O=>2OH 1.29 % 39 2OH=>O+H2O H2O 57.96 % 1 H2+O=>OH+H 33.20 % 2 OH+H=>H2+O 1.67 % 3 H2+OH=>H2O+H 1.67 % 4 H2O+H=>H2+OH 1.58 % 10 OH+O=>O2+H 1.58 % 9 O2+H=>OH+O .97 % 40 O+H2O=>2OH .96 % 39 2OH=>O+H2O H2O2 80.55 % 1 H2+O=>OH+H 13.52 % 2 OH+H=>H2+O 1.14 % 10 OH+O=>O2+H 1.14 % 9 O2+H=>OH+O 1.10 % 3 H2+OH=>H2O+H 1.10 % 4 H2O+H=>H2+OH .69 % 40 O+H2O=>2OH .69 % 39 2OH=>O+H2O H 75.12 % 1 H2+O=>OH+H 21.29 % 2 OH+H=>H2+O .68 % 10 OH+O=>O2+H .68 % 9 O2+H=>OH+O .66 % 3 H2+OH=>H2O+H .65 % 4 H2O+H=>H2+OH O 79.14 % 1 H2+O=>OH+H 14.77 % 2 OH+H=>H2+O 1.17 % 10 OH+O=>O2+H 1.17 % 9 O2+H=>OH+O 1.13 % 3 H2+OH=>H2O+H 1.13 % 4 H2O+H=>H2+OH .71 % 40 O+H2O=>2OH .71 % 39 2OH=>O+H2O OH 79.53 % 1 H2+O=>OH+H 14.24 % 2 OH+H=>H2+O 1.20 % 10 OH+O=>O2+H 1.20 % 9 O2+H=>OH+O 1.16 % 3 H2+OH=>H2O+H 1.16 % 4 H2O+H=>H2+OH .73 % 40 O+H2O=>2OH .72 % 39 2OH=>O+H2O HO2 99.51 % 1 H2+O=>OH+H N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 4 species assumed at QSS: H2 61.35 % 1 H2+O=>OH+H 27.22 % 2 OH+H=>H2+O 2.18 % 10 OH+O=>O2+H 2.18 % 9 O2+H=>OH+O 2.16 % 3 H2+OH=>H2O+H 2.15 % 4 H2O+H=>H2+OH 1.33 % 40 O+H2O=>2OH 1.32 % 39 2OH=>O+H2O O2 71.62 % 1 H2+O=>OH+H 19.67 % 2 OH+H=>H2+O 1.67 % 10 OH+O=>O2+H 1.67 % 9 O2+H=>OH+O 1.65 % 3 H2+OH=>H2O+H 1.64 % 4 H2O+H=>H2+OH 1.02 % 40 O+H2O=>2OH 1.01 % 39 2OH=>O+H2O H2O 73.35 % 1 H2+O=>OH+H 21.11 % 2 OH+H=>H2+O 1.05 % 3 H2+OH=>H2O+H 1.04 % 4 H2O+H=>H2+OH 1.01 % 10 OH+O=>O2+H 1.01 % 9 O2+H=>OH+O .62 % 40 O+H2O=>2OH .61 % 39 2OH=>O+H2O H2O2 79.14 % 1 H2+O=>OH+H 14.50 % 2 OH+H=>H2+O 1.22 % 10 OH+O=>O2+H 1.22 % 9 O2+H=>OH+O 1.19 % 3 H2+OH=>H2O+H 1.18 % 4 H2O+H=>H2+OH .74 % 40 O+H2O=>2OH .74 % 39 2OH=>O+H2O H 79.12 % 1 H2+O=>OH+H 17.90 % 2 OH+H=>H2+O .57 % 10 OH+O=>O2+H .57 % 9 O2+H=>OH+O .54 % 3 H2+OH=>H2O+H .54 % 4 H2O+H=>H2+OH O 79.23 % 1 H2+O=>OH+H 14.72 % 2 OH+H=>H2+O 1.16 % 10 OH+O=>O2+H 1.16 % 9 O2+H=>OH+O 1.13 % 3 H2+OH=>H2O+H 1.12 % 4 H2O+H=>H2+OH .71 % 40 O+H2O=>2OH .70 % 39 2OH=>O+H2O OH 79.14 % 1 H2+O=>OH+H 14.51 % 2 OH+H=>H2+O 1.22 % 10 OH+O=>O2+H 1.22 % 9 O2+H=>OH+O 1.18 % 3 H2+OH=>H2O+H 1.18 % 4 H2O+H=>H2+OH .74 % 40 O+H2O=>2OH .74 % 39 2OH=>O+H2O HO2 77.69 % 1 H2+O=>OH+H 18.53 % 2 OH+H=>H2+O .72 % 10 OH+O=>O2+H .72 % 9 O2+H=>OH+O .72 % 3 H2+OH=>H2O+H .71 % 4 H2O+H=>H2+OH N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 5 species assumed at QSS: H2 78.18 % 1 H2+O=>OH+H 21.64 % 2 OH+H=>H2+O O2 82.54 % 1 H2+O=>OH+H 17.39 % 2 OH+H=>H2+O H2O 70.87 % 1 H2+O=>OH+H 28.24 % 2 OH+H=>H2+O H2O2 80.62 % 1 H2+O=>OH+H 19.26 % 2 OH+H=>H2+O H 79.48 % 1 H2+O=>OH+H 20.37 % 2 OH+H=>H2+O O 80.64 % 1 H2+O=>OH+H 19.24 % 2 OH+H=>H2+O OH 80.61 % 1 H2+O=>OH+H 19.27 % 2 OH+H=>H2+O HO2 82.42 % 1 H2+O=>OH+H 17.51 % 2 OH+H=>H2+O N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 6 species assumed at QSS: H2 86.62 % 1 H2+O=>OH+H 13.38 % 2 OH+H=>H2+O O2 85.05 % 1 H2+O=>OH+H 14.95 % 2 OH+H=>H2+O H2O 78.88 % 1 H2+O=>OH+H 21.12 % 2 OH+H=>H2+O H2O2 84.25 % 1 H2+O=>OH+H 15.75 % 2 OH+H=>H2+O H 86.57 % 1 H2+O=>OH+H 13.43 % 2 OH+H=>H2+O O 85.03 % 1 H2+O=>OH+H 14.97 % 2 OH+H=>H2+O OH 83.95 % 1 H2+O=>OH+H 16.05 % 2 OH+H=>H2+O HO2 84.66 % 1 H2+O=>OH+H 15.34 % 2 OH+H=>H2+O N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 7 species assumed at QSS: H2 83.24 % 1 H2+O=>OH+H 16.76 % 2 OH+H=>H2+O O2 83.55 % 1 H2+O=>OH+H 16.45 % 2 OH+H=>H2+O H2O 84.03 % 1 H2+O=>OH+H 15.97 % 2 OH+H=>H2+O H2O2 83.65 % 1 H2+O=>OH+H 16.35 % 2 OH+H=>H2+O H 83.25 % 1 H2+O=>OH+H 16.75 % 2 OH+H=>H2+O O 83.55 % 1 H2+O=>OH+H 16.45 % 2 OH+H=>H2+O OH 83.69 % 1 H2+O=>OH+H 16.31 % 2 OH+H=>H2+O HO2 83.60 % 1 H2+O=>OH+H 16.40 % 2 OH+H=>H2+O N2 100.00 % 1 H2+O=>OH+H AR 100.00 % 1 H2+O=>OH+H *** For 8 species assumed at QSS: H2 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O O2 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O H2O 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O H2O2 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O H 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O O 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O OH 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O HO2 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O N2 No participating reactions! AR 100.00 % 1 H2+O=>OH+H *** For 9 species assumed at QSS: H2 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O O2 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O H2O 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O H2O2 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O H 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O O 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O OH 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O HO2 83.67 % 1 H2+O=>OH+H 16.33 % 2 OH+H=>H2+O N2 No participating reactions! AR No participating reactions! *** For 10 species assumed at QSS: H2 56.61 % 1 H2+O=>OH+H 14.16 % 2 OH+H=>H2+O 9.65 % 3 H2+OH=>H2O+H 9.61 % 4 H2O+H=>H2+OH 4.91 % 40 O+H2O=>2OH 4.86 % 39 2OH=>O+H2O O2 26.83 % 1 H2+O=>OH+H 26.10 % 3 H2+OH=>H2O+H 25.98 % 4 H2O+H=>H2+OH 6.68 % 40 O+H2O=>2OH 6.63 % 39 2OH=>O+H2O 5.26 % 2 OH+H=>H2+O 1.02 % 20 2OH(+M)=>H2O2(+M) 1.02 % 19 H2O2(+M)=>2OH(+M) H2O 31.47 % 1 H2+O=>OH+H 21.68 % 3 H2+OH=>H2O+H 21.58 % 4 H2O+H=>H2+OH 9.24 % 2 OH+H=>H2+O 6.94 % 40 O+H2O=>2OH 6.89 % 39 2OH=>O+H2O .95 % 10 OH+O=>O2+H .95 % 9 O2+H=>OH+O H2O2 34.58 % 1 H2+O=>OH+H 25.80 % 40 O+H2O=>2OH 25.59 % 39 2OH=>O+H2O 11.73 % 2 OH+H=>H2+O .66 % 20 2OH(+M)=>H2O2(+M) .66 % 19 H2O2(+M)=>2OH(+M) H 31.55 % 3 H2+OH=>H2O+H 31.41 % 4 H2O+H=>H2+OH 26.53 % 1 H2+O=>OH+H 2.60 % 2 OH+H=>H2+O 1.71 % 10 OH+O=>O2+H 1.71 % 9 O2+H=>OH+O 1.37 % 40 O+H2O=>2OH 1.36 % 39 2OH=>O+H2O .83 % 20 2OH(+M)=>H2O2(+M) .82 % 19 H2O2(+M)=>2OH(+M) O 51.03 % 1 H2+O=>OH+H 13.28 % 2 OH+H=>H2+O 8.65 % 40 O+H2O=>2OH 8.58 % 39 2OH=>O+H2O 8.56 % 3 H2+OH=>H2O+H 8.52 % 4 H2O+H=>H2+OH OH 35.83 % 1 H2+O=>OH+H 18.62 % 40 O+H2O=>2OH 18.47 % 39 2OH=>O+H2O 13.78 % 2 OH+H=>H2+O 2.24 % 20 2OH(+M)=>H2O2(+M) 2.24 % 19 H2O2(+M)=>2OH(+M) 2.22 % 10 OH+O=>O2+H 2.21 % 9 O2+H=>OH+O 2.18 % 3 H2+OH=>H2O+H 2.17 % 4 H2O+H=>H2+OH HO2 99.37 % 1 H2+O=>OH+H N2 No participating reactions! AR No participating reactions! === ILDM ====================================== Intrinsic Low Dimensional Manifold analysis enthalpy H = -2.159E+04 J/kg Cp = 1.712E+03 J/(kg*K) H/Cp = -12.6 K rho = 1.262E-04 gm/cm3 Specific mole fractions (Y/rho): H2 4.41356E-04 O2 3.64101E-04 H2O 1.31255E-02 H2O2 4.91689E-08 H 5.44201E-05 O 2.28303E-05 OH 2.86863E-04 HO2 7.69358E-08 N2 2.66192E-02 AR 1.69277E-15 1 eigenvalue= -1.93E+08 amplitude = .00 fast mode, relaxed 2 eigenvalue= -7.45E+06 amplitude = .00 fast mode, relaxed 3 eigenvalue= -5.42E+06 amplitude = .00 fast mode, relaxed 4 eigenvalue= -3.51E+06 amplitude = .00 fast mode, relaxed 5 eigenvalue= -1.44E+05 amplitude = .00 fast mode, relaxed 6 eigenvalue= -1.30E+03 amplitude = -.01 slow mode, relaxed 7 eigenvalue= 0.00E+00 amplitude = .00 conservation relation 8 eigenvalue= 0.00E+00 amplitude = .00 conservation relation 9 eigenvalue= 1.90E-08 amplitude = .00 conservation relation 10 eigenvalue= 1.16E-07 amplitude = .00 conservation relation Summary: No of trajectories on the manifold : 10 (if FLIMIT= 1.000E+00) No of conserved quantities : 4 (if ZLIMIT= 1.000E+00) (number of elements= 4) No of fast time scales : 5 (if XLIMIT= -1.000E+05) => dimension of the manifold : 0 PROJECTION MATRIX: a chemical interpretation Adding one unit of H2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .72 O2 -.17 H2O .14 H2O2 .00 H .12 O .03 OH .16 HO2 .00 N2 .00 AR .00 Adding one unit of O2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -.20 O2 .82 H2O .06 H2O2 .00 H .02 O .04 OH .26 HO2 .00 N2 .00 AR .00 Adding one unit of H2O changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .00 O2 .00 H2O 1.00 H2O2 .00 H .00 O .00 OH .00 HO2 .00 N2 .00 AR .00 Adding one unit of H2O2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .51 O2 .65 H2O .22 H2O2 .00 H .14 O .07 OH .41 HO2 .00 N2 .00 AR .00 Adding one unit of H changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .96 O2 .16 H2O -.74 H2O2 .00 H .19 O .06 OH .37 HO2 .00 N2 .00 AR .00 Adding one unit of O changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .50 O2 .65 H2O -.78 H2O2 .00 H .14 O .07 OH .41 HO2 .00 N2 .00 AR .00 Adding one unit of OH changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .25 O2 .33 H2O .11 H2O2 .00 H .07 O .03 OH .21 HO2 .00 N2 .00 AR .00 Adding one unit of HO2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 -.13 O2 .62 H2O .52 H2O2 .00 H .02 O .03 OH .20 HO2 .00 N2 .00 AR .00 Adding one unit of N2 changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .00 O2 .00 H2O .00 H2O2 .00 H .00 O .00 OH .00 HO2 .00 N2 1.00 AR .00 Adding one unit of AR changes in 1.000E-05 s the concentration of the SPECIES by UNITS H2 .00 O2 .00 H2O .00 H2O2 .00 H .00 O .00 OH .00 HO2 .00 N2 .00 AR 1.00 === THEDYM ================================= Mean thermodynamic properties : mean molecular weight : 24.441 gm/mole density : 1.262E-04 gm/cm3 enthalpy H =-5.276E+09 ergs/mole = -5.276E+02 J/mole internal energy U =-2.016E+11 ergs/mole = -2.016E+04 J/mole entropy S = 2.687E+09 ergs/(mole*K) = 2.687E+02 J/(mole*K) Gibbs free energy G =-6.349E+12 ergs/mole = -6.349E+05 J/mole Helmholtz free energy A =-6.545E+12 ergs/mole = -6.545E+05 J/mole specific heat at constant p Cp = 4.184E+08 ergs/(mole*K) = 4.184E+01 J/(mole*K) specific heat at constant V Cv = 3.353E+08 ergs/(mole*K) = 3.353E+01 J/(mole*K) enthalpy H =-2.159E+08 ergs/gm = -2.159E+04 J/kg internal energy U =-8.248E+09 ergs/gm = -8.248E+05 J/kg entropy S = 1.099E+08 ergs/(gm*K) = 1.099E+04 J/(kg*K) Gibbs free energy G =-2.598E+11 ergs/gm = -2.598E+07 J/kg Helmholtz free energy A =-2.678E+11 ergs/gm = -2.678E+07 J/kg specific heat at constant p Cp = 1.712E+07 ergs/(gm*K) = 1.712E+03 J/(kg*K) specific heat at constant V Cv = 1.372E+07 ergs/(gm*K) = 1.372E+03 J/(kg*K) === SUMMARY ================================ Important reactions at each reaction time based on the ROPA analysis reaction times S 1234 1 H2+O=>OH+H * **** 2 OH+H=>H2+O * **** 3 H2+OH=>H2O+H * **** 4 H2O+H=>H2+OH * *** 5 O2+H+M=>HO2+M * **** 6 HO2+M=>O2+H+M * * 7 O2+H+H2O=>HO2+H2O * **** 8 HO2+H2O=>O2+H+H2O * * 9 O2+H=>OH+O * **** 10 OH+O=>O2+H * **** 11 H2O2+H=>HO2+H2 * ** 12 HO2+H2=>H2O2+H 13 H2O2+H=>OH+H2O * ** 14 OH+H2O=>H2O2+H 15 H2O2+O=>OH+HO2 16 OH+HO2=>H2O2+O 17 H2O2+OH=>H2O+HO2 * **** 18 H2O+HO2=>H2O2+OH 19 H2O2(+M)=>2OH(+M) * *** 20 2OH(+M)=>H2O2(+M) * **** 21 2H+M=>H2+M 22 H2+M=>2H+M 23 2H+H2=>2H2 24 2H2=>2H+H2 25 H+O+M=>OH+M 26 OH+M=>H+O+M 27 H+OH+M=>H2O+M 28 H2O+M=>H+OH+M 29 H+HO2=>H2+O2 * **** 30 H2+O2=>H+HO2 * * 31 H+HO2=>2OH * **** 32 2OH=>H+HO2 * * 33 H+HO2=>H2O+O * **** 34 H2O+O=>H+HO2 * * 35 2O+M=>O2+M 36 O2+M=>2O+M 37 O+HO2=>O2+OH * *** 38 O2+OH=>O+HO2 * * 39 2OH=>O+H2O * **** 40 O+H2O=>2OH * *** 41 OH+HO2=>H2O+O2 * *** 42 H2O+O2=>OH+HO2 * * 43 2HO2=>H2O2+O2 44 H2O2+O2=>2HO2 45 2HO2=>H2O2+O2 46 H2O2+O2=>2HO2 Reactions, denoted by * below a reaction time number are important at this reaction time. Reactions, denoted by * below letter S are important at least at one reaction time. Rate-of-production analysis has been used since the early days of chemical kinetics. The consequence is that it is not easy to find a citation which clearly defines the rules. As a possible source see the following article: J. Warnatz, Ber.Bunsenges.Phys.Chem.,87,1008-1022(1983), eq.(11) === SUMMARY ================================ Important reactions at each reaction time based on the RIMP analysis reaction times S 1234 1 H2+O=>OH+H * **** 2 OH+H=>H2+O * **** 3 H2+OH=>H2O+H * **** 4 H2O+H=>H2+OH * *** 5 O2+H+M=>HO2+M * **** 6 HO2+M=>O2+H+M * ** 7 O2+H+H2O=>HO2+H2O * **** 8 HO2+H2O=>O2+H+H2O * ** 9 O2+H=>OH+O * **** 10 OH+O=>O2+H * **** 11 H2O2+H=>HO2+H2 * *** 12 HO2+H2=>H2O2+H * * 13 H2O2+H=>OH+H2O * ** * 14 OH+H2O=>H2O2+H * * 15 H2O2+O=>OH+HO2 * ** 16 OH+HO2=>H2O2+O * * 17 H2O2+OH=>H2O+HO2 * *** 18 H2O+HO2=>H2O2+OH * * 19 H2O2(+M)=>2OH(+M) * *** 20 2OH(+M)=>H2O2(+M) * **** 21 2H+M=>H2+M * * 22 H2+M=>2H+M * * 23 2H+H2=>2H2 24 2H2=>2H+H2 25 H+O+M=>OH+M * * 26 OH+M=>H+O+M * * 27 H+OH+M=>H2O+M * * * 28 H2O+M=>H+OH+M * * 29 H+HO2=>H2+O2 * **** 30 H2+O2=>H+HO2 * ** 31 H+HO2=>2OH * **** 32 2OH=>H+HO2 * ** 33 H+HO2=>H2O+O * **** 34 H2O+O=>H+HO2 * ** 35 2O+M=>O2+M 36 O2+M=>2O+M * * 37 O+HO2=>O2+OH * **** 38 O2+OH=>O+HO2 * ** 39 2OH=>O+H2O * **** 40 O+H2O=>2OH * *** 41 OH+HO2=>H2O+O2 * **** 42 H2O+O2=>OH+HO2 * ** 43 2HO2=>H2O2+O2 * * 44 H2O2+O2=>2HO2 * ** 45 2HO2=>H2O2+O2 46 H2O2+O2=>2HO2 * * Reactions, denoted by * below a reaction time number are important at this reaction time. Reactions, denoted by * below letter S are important at least at one reaction time. A correct application of the classic rate-of-production analysis requires the usage of different limits for each species when the significance of reaction contributions to the production rates of species are investigated. Application of a uniform limit (like TROPA% in ROPA) may lead to erroneous conclusions in some cases. Matrix F (also known as the "rate sensitivity matrix") is a matrix of normed reaction contributions. Here, each contribution is normed by the corresponding production rate. An importance value for each reaction is calculated as a sum of squares of these normed contributions (also referred to as overall rate sensitivity values). In most cases, reactions having a low importance value at each reaction time can be eliminated without any consequence. For further information, see: Turanyi T.,Vajda S.,Berces T.: Int.J.Chem.Kinet.,21,83-99(1989) === SUMMARY ================================ Important reactions at each reaction time based on the PCAF analysis reaction times S 1234 1 H2+O=>OH+H * **** 2 OH+H=>H2+O * *** 3 H2+OH=>H2O+H * **** 4 H2O+H=>H2+OH * *** 5 O2+H+M=>HO2+M * **** 6 HO2+M=>O2+H+M * * 7 O2+H+H2O=>HO2+H2O * **** 8 HO2+H2O=>O2+H+H2O * * 9 O2+H=>OH+O * **** 10 OH+O=>O2+H * **** 11 H2O2+H=>HO2+H2 12 HO2+H2=>H2O2+H 13 H2O2+H=>OH+H2O * *** 14 OH+H2O=>H2O2+H 15 H2O2+O=>OH+HO2 16 OH+HO2=>H2O2+O 17 H2O2+OH=>H2O+HO2 * *** 18 H2O+HO2=>H2O2+OH 19 H2O2(+M)=>2OH(+M) * *** 20 2OH(+M)=>H2O2(+M) * **** 21 2H+M=>H2+M * ** 22 H2+M=>2H+M 23 2H+H2=>2H2 24 2H2=>2H+H2 25 H+O+M=>OH+M * ** 26 OH+M=>H+O+M 27 H+OH+M=>H2O+M * **** 28 H2O+M=>H+OH+M * * 29 H+HO2=>H2+O2 * *** 30 H2+O2=>H+HO2 31 H+HO2=>2OH * **** 32 2OH=>H+HO2 * * 33 H+HO2=>H2O+O * * * 34 H2O+O=>H+HO2 35 2O+M=>O2+M 36 O2+M=>2O+M 37 O+HO2=>O2+OH 38 O2+OH=>O+HO2 39 2OH=>O+H2O * **** 40 O+H2O=>2OH * *** 41 OH+HO2=>H2O+O2 * ** 42 H2O+O2=>OH+HO2 * * 43 2HO2=>H2O2+O2 44 H2O2+O2=>2HO2 * * 45 2HO2=>H2O2+O2 * * 46 H2O2+O2=>2HO2 Reactions, denoted by * below a reaction time number are important at this reaction time. Reactions, denoted by * below letter S are important at least at one reaction time. The principal component analysis of matrix F sorts the reactions into reaction groups based on the information of normed contributions. You can select the important groups by choosing an appropriate threshold for eigenvalues and you can define the important reactions in the groups by choosing the threshold for eigenvectors. Therefore, via a suitable selection of these two thresholds a reduced mechanism can be obtained. For further information, see: Turanyi T.,Vajda S.,Berces T.: Int.J.Chem.Kinet.,21,83-99(1989) This method has been previously applied for mechanism reduction as discussed in, e.g.: T. Turanyi, New J. Chem.,14,795-803(1990) L. Gyorgyi, R.J. Field, J.Phys.Chem.,95,6594-6602(1991) A.S. Tomlin et al., Combust.Flame,91,107-130(1992) P. Ibison, J.Phys.Chem.,96,6321-6325(1992) T. Turanyi et al., J.Phys.Chem.,97,1931-1941(1993) ************************************************************ General comments KINALC can be used for finding a subset of a large reaction mechanism that well describes the concentration changes of the important species. These important species are defined by the modeller. The reduced mechanism has to contain the important species and also some other species, called necessary species, and all the important reactions of these two categories of species. A possible algorithm for this type of mechanism reduction: Using the CONNECT option of KINALC find out which species are most losely connected to the important species. Using the KILL option of MECHMOD, find all the redundant species in the mechanism via a series of simulations. Elimination of the redundant species does not change significantly the calculated concentrations of important species. The next step is the study of this partly reduced model, which contains important and necessary species only, by KINALC. Options RIMP, ROPA, PCAF, or PCAS can be used for finding the important reactions. The reduction of the mechanism can be continued on the basis of the quasi-steady-state approximation. The QSSA species can be identified using options QSSAS and QSSAG. A more detailed time scale analysis can be based on options CSP and ILDM. Another branch of application of KINALC is finding out which rate parameters have to be known more accurately for better modelling or which parameters can be determined from some kinetic experiments. This information can be obtained using options PCAS, SENS and SENG. UNC_ANAL calculates the uncertainty of results based on the uncertainty of reactions and local sensitivities. The interaction of reactions and species can be understood using options RALI, ATOMFLOW, LIFETIME and also from the results of almost all the other options. Elapsed CPU time: 2.67 seconds Date : Fri Nov 1, 1996 Time : 14:51:13