Chapman mechanism DTEST number of species : 3 number of reactions : 4 number of time points : 5 listing of reactions :yes Mode : 0 Output onto disc is forbidden Rate coefficients : 1. 1.630E-16 2. 4.660E-16 3. 5.000E-11 4. 2.500E-04 h : 1.0000D+00 hmax : 1.0000D+07 tol : 1.0000D-03 Time points : 1. 0.000E+00 2. 2.500E+00 3. 2.500E+03 4. 2.500E+06 5. 2.500E+07 Concentrations : O = 1.00000D+06 O3 = 1.00000D+12 O2 = 3.70000D+16 1. O + O2 --> 1.00 O3 2. O + O3 --> 2.00 O2 3. O2 --> 2.00 O 4. O3 --> 1.00 O + 1.00 O2 Date : 08-25-88 Time : 15:41:35 Time : 2.5000D+00 Concentrations : O = 4.20614D+07 O3 = 9.99968D+11 O2 = 3.70000D+16 number of steps : 11 number of backsteps : 0 Time : 2.5000D+03 Concentrations : O = 4.24403D+07 O3 = 1.00911D+12 O2 = 3.70000D+16 number of steps : 30 number of backsteps : 0 Time : 2.5000D+06 Concentrations : O = 3.17065D+08 O3 = 7.63655D+12 O2 = 3.69900D+16 number of steps : 54 number of backsteps : 0 Time : 2.5000D+07 Concentrations : O = 4.05818D+08 O3 = 9.77909D+12 O2 = 3.69868D+16 number of steps : 62 number of backsteps : 0 Date : 08-25-88 Time : 15:42:07 ------------------------------------------------------------------------------ Chapman mechanism STEST number of species : 3 number of reactions : 4 number of parameters : 7 number of time points : 5 first sens. matrix : 0 listing of reactions : no Rate coefficients : 1. 1.630E-16 2. 4.660E-16 3. 5.000E-11 4. 2.500E-04 h : 1.0000D-05 hmax : 1.0000D+06 tol : 1.0000D-04 tols : 1.0000D-04 Time points : 1. 0.000E+00 2. 2.500E+00 3. 2.500E+03 4. 2.500E+06 5. 2.500E+07 Concentrations : O = 1.00000D+06 O3 = 1.00000D+12 O2 = 3.70000D+16 Sens. calculation for the following rate coefficients : 1 2 3 4 Sens. calculation for the initial conc. of following species : O O3 O2 Date : 08-25-88 Time : 15:44:43 Time : 2.5000D+00 Concentrations : O = 4.20614D+07 O3 = 9.99968D+11 O2 = 3.70000D+16 number of steps : 68 number of backsteps : 0 1 2 3 4 5 1 -2.5801E+23 -6.9807E+18 1.2276E+16 1.6578E+11 4.1722E-05 2 2.5854E+23 -1.8969E+20 1.7270E+17 -1.6615E+11 9.9980E-01 3 -2.5880E+23 2.8802E+20 -2.6518E+17 1.6633E+11 -9.9973E-01 6 7 1 4.1444E-05 -1.1201E-09 2 9.9996E-01 1.3723E-09 3 4.1717E-05 1.0000E+00 Time : 2.5000D+03 Concentrations : O = 4.24403D+07 O3 = 1.00911D+12 O2 = 3.70000D+16 number of steps : 92 number of backsteps : 0 1 2 3 4 5 1 -2.6031E+23 -1.5893E+19 1.9934E+16 1.6728E+11 4.1431E-05 2 8.6677E+23 -2.1215E+23 1.8493E+20 -5.5701E+11 9.9961E-01 3 -1.1700E+24 3.1823E+23 -2.7741E+20 7.5187E+11 -9.9943E-01 6 7 1 4.1436E-05 -1.1198E-09 2 9.9976E-01 2.5373E-07 3 3.3455E-04 1.0000E+00 Time : 2.5000D+06 Concentrations : O = 3.17095D+08 O3 = 7.63726D+12 O2 = 3.69900D+16 number of steps : 122 number of backsteps : 0 1 2 3 4 5 1 -1.4815E+24 -1.6223E+23 4.5042E+18 9.6485E+11 1.6314E-05 2 1.1169E+28 -3.9063E+27 1.0843E+23 -7.2676E+15 3.9391E-01 3 -1.6752E+28 5.8595E+27 -1.6264E+23 1.0901E+16 -9.0873E-02 6 7 1 1.6317E-05 -4.4080E-10 2 3.9417E-01 1.9576E-04 3 9.0874E-01 9.9971E-01 Time : 2.5000D+07 Concentrations : O = 4.05819D+08 O3 = 9.77910D+12 O2 = 3.69868D+16 number of steps : 481 number of backsteps : 157 1 2 3 4 5 1 -1.2453E+24 -4.3526E+23 4.0597E+18 8.1133E+11 8.4556E-13 2 2.9997E+28 -1.0492E+28 9.7715E+22 -1.9543E+16 1.3217E-04 3 -4.4994E+28 1.5739E+28 -1.4657E+23 2.9314E+16 4.9980E-01 6 7 1 8.4567E-13 -2.2771E-17 2 3.9645E-04 2.6429E-04 3 1.4994E+00 9.9960E-01 Date : 08-25-88 Time : 16:13:29 ------------------------------------------------------------------------------ Chapman mechanism PTEST S matrix investigation Original data file : number of species : 3 number of reactions : 4 number of parameters : 7 number of time points : 5 "Observed" data : number of species : 3 number of parameters : 4 number of time points : 3 list of reactions : no Rate coefficients : 1. 1.630E-16 2. 4.660E-16 3. 5.000E-11 4. 2.500E-04 Time points : 1. 2.500E+00 2. 2.500E+03 3. 2.500E+06 Observed concentrations : O O3 O2 Date : 07-09-92 Time : 17:44:56 Reading data no. 1 Time : 2.500E+00 Concentrations : O = 4.20610D+07 O3 = 9.99970D+11 O2 = 3.70000D+16 Production rates of species : O = 3.00916D+03 O3 = 3.65779D+06 O2 = -5.48819D+06 Reading data no. 2 Time : 2.500E+03 Concentrations : O = 4.24400D+07 O3 = 1.00910D+12 O2 = 3.70000D+16 Production rates of species : O = -5.97011D+02 O3 = 3.66068D+06 O2 = -5.49073D+06 Reading data no. 3 Time : 2.500E+06 Concentrations : O = 3.17100D+08 O3 = 7.63730D+12 O2 = 3.69900D+16 Production rates of species : O = -1.77801D+04 O3 = 1.45967D+06 O2 = -2.18062D+06 No overall sens. reaction rates 1 1 2.64E+00 1 1.91E+09 2 4 2.58E+00 4 1.91E+09 3 3 1.01E+00 3 1.85E+06 4 2 1.14E-01 2 1.13E+06 Principal component analysis : No 1 eigenvalue : 5.30083E+00 eigenvector : 1. 1 .704 2. 4 -.696 3. 3 -.137 No 2 eigenvalue : 1.03515E+00 eigenvector : 1. 3 .938 2. 2 -.317 3. 1 .104 4. 4 -.099 No 3 eigenvalue : 5.33456E-05 eigenvector : 1. 2 .598 2. 4 -.553 3. 1 -.543 4. 3 .204 No 4 eigenvalue : 7.83773E-06 eigenvector : 1. 2 -.735 2. 4 -.447 3. 1 -.446 4. 3 -.246 Proposal for mechanism reduction : Threshold value for eigenvalues : 1.00000E-04 Threshold value for eigenvectors : .10000 1 1 2 2 2 3 1 2 4 1 Proposal for mechanism reduction : Threshold value for eigenvalues : 1.00000E-04 Threshold value for eigenvectors : .20000 1 1 2 2 3 2 4 1 Date : 07-09-92 Time : 17:45:29 ------------------------------------------------------------------------------- Chapman mechanism YTEST number of species : 3 number of reactions : 4 number of time points : 5 number of important species : 1 list of reactions : no Important species : O3 Rate coefficients : 1. 1.630E-16 2. 4.660E-16 3. 5.000E-11 4. 2.500E-04 Date : 08-25-88 Time : 16:20:40 Reading data No. 3 Time : 2.500E+06 Concentrations : O = 3.17070D+08 O3 = 7.63660D+12 O2 = 3.69900D+16 Production rates of species : O = -1.16888D+04 O3 = 1.45400D+06 O2 = -2.17516D+06 **************** Cycle 1 **************** necessary species : O3 Estimated effect of species for the rate of necessary species (log units) : 1 O2 6.24 2 O 6.24 3 O3 * 6.24 Threshold value : 6.00 New necessary species : O O2 **************** Cycle 2 **************** necessary species : O O3 O2 Estimated effect of species for the rate of necessary species (log units) : 1 O * 10.43 2 O2 * 10.43 3 O3 * 10.43 Threshold value : 10.00 No new necessary species ! **************** ITERATION TERMINATED **************** necessary species : O O3 O2 Redundant species : none Date : 08-25-88 Time : 16:20:55 ------------------------------------------------------------------------------- Chapman mechanism RTEST List of contributions number of species : 3 number of reactions : 4 number of time points : 5 No of obs.time points : 2 list of reactions : no Rate coefficients : 1. 1.630E-16 2. 4.660E-16 3. 5.000E-11 4. 2.500E-04 Time points : 1. 0.000E+00 2. 2.500E+00 3. 2.500E+03 4. 2.500E+06 5. 2.500E+07 Date : 09-25-90 Time : 13:38:18 Time No: 2 Time : 2.500E+03 Concentrations : O = 4.24400D+07 O3 = 1.00910D+12 O2 = 3.70000D+16 O Rate : -5.970E+02 No Contribution: 1 -2.560E+08 4 2.523E+08 3 3.700E+06 O3 Rate : 3.661E+06 No Contribution: 1 2.560E+08 4 -2.523E+08 O2 Rate : -5.491E+06 No Contribution: 1 -2.560E+08 4 2.523E+08 3 -1.850E+06 Time No: 4 Time : 2.500E+07 Concentrations : O = 4.05820D+08 O3 = 9.77910D+12 O2 = 3.69870D+16 O Rate : -1.613E+04 No Contribution: 1 -2.447E+09 4 2.445E+09 3 3.699E+06 O3 Rate : 1.614E+04 No Contribution: 1 2.447E+09 4 -2.445E+09 O2 Rate : -1.614E+04 No Contribution: 1 -2.447E+09 4 2.445E+09 2 3.699E+06 Date : 09-25-90 Time : 13:38:19