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cantera/test_problems/cxx_ex/kin1_blessed.csv
Harry Moffat d46d6d15ac Rebaselined these three tests. The results had changed in the 
3rd significant digit.

The changes, according to Goodwin, were most likely due to the change
in the method of inclusion of the activation energies. Basically,
a non standard kcal/mole conversion method was used to convert
activation energies to temperatures internally.
2003-08-07 00:22:11 +00:00

53 KiB
Raw Blame History

1kinetics example 1: constant-pressure ignition,
2time (s),Temperature (K),Density (kg/m3),Pressure (Pa),H2,H,O,O2,OH,H2O,HO2,H2O2,C,CH,CH2,CH2(S),CH3,CH4,CO,CO2,HCO,CH2O,CH2OH,CH3O,CH3OH,C2H,C2H2,C2H3,C2H4,C2H5,C2H6,HCCO,CH2CO,HCCOH,N,NH,NH2,NH3,NNH,NO,NO2,N2O,HNO,CN,HCN,H2CN,HCNN,HCNO,HOCN,HNCO,NCO,N2,AR,C3H7,C3H8,CH2CHO,CH3CHO,
30,1001,0.257563,101325,0.285714,0,0,0.142857,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
41e-05,1001,0.257563,101325,0.285714,3.17707e-10,3.1286e-11,0.142857,1.0677e-11,2.13878e-10,4.83547e-10,4.75841e-13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.87192e-25,6.34367e-24,2.68631e-25,1.13018e-25,1.05385e-16,1.43883e-23,4.29427e-31,1.37004e-17,3.19461e-25,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
52e-05,1001,0.257563,101325,0.285714,7.98157e-10,8.42038e-11,0.142857,2.80194e-11,1.06502e-09,1.41998e-09,2.51233e-12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.95412e-24,6.62604e-23,4.1649e-24,3.52187e-24,2.64781e-16,1.49958e-22,2.28666e-29,7.13021e-17,4.95056e-24,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
63e-05,1001,0.257563,101325,0.285714,1.53972e-09,1.65879e-10,0.142857,5.47872e-11,2.90329e-09,3.05361e-09,7.38071e-12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.99247e-24,3.01374e-22,2.20225e-23,2.70138e-23,5.10808e-16,7.25173e-22,3.1838e-28,1.97438e-16,2.61698e-23,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
74e-05,1001,0.257563,101325,0.285714,2.68473e-09,2.91984e-10,0.142857,9.61185e-11,6.26537e-09,5.76303e-09,1.70414e-11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.06841e-23,1.01371e-21,7.96454e-23,1.22774e-22,8.90681e-16,2.58902e-21,2.55729e-27,4.29634e-16,9.46301e-23,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
85e-05,1001,0.257563,101325,0.285714,4.45318e-09,4.86746e-10,0.142857,1.59957e-10,1.19809e-08,1.01334e-08,3.45229e-11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.79329e-23,2.9522e-21,2.41249e-22,4.31482e-22,1.47739e-15,7.90625e-21,1.54756e-26,8.25895e-16,2.86612e-22,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
96e-05,1001,0.257563,101325,0.285714,7.18505e-09,7.87605e-10,0.142857,2.58584e-10,2.13321e-08,1.70686e-08,6.45056e-11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.91429e-23,7.94741e-21,6.64359e-22,1.31183e-21,2.38373e-15,2.20458e-20,7.88427e-26,1.47584e-15,7.89236e-22,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
107e-05,1001,0.257563,101325,0.285714,1.14058e-08,1.25242e-09,0.142857,4.10984e-10,3.63003e-08,2.79652e-08,1.14228e-10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.65107e-23,2.0439e-20,1.73194e-21,3.65403e-21,3.78402e-15,5.81327e-20,3.60132e-25,2.51795e-15,2.0574e-21,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
118e-05,1001,0.257563,101325,0.285714,1.79276e-08,1.97064e-09,0.142857,6.46531e-10,5.99494e-08,4.49805e-08,1.94903e-10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.35344e-23,5.11411e-20,4.36999e-21,9.6381e-21,5.94775e-15,1.48009e-19,1.53362e-24,4.16625e-15,5.19099e-21,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
129e-05,1001,0.257563,101325,0.285714,2.80068e-08,3.08061e-09,0.142857,1.0107e-09,9.70178e-08,7.14476e-08,3.23918e-10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.16004e-22,1.25808e-19,1.08066e-20,2.45515e-20,9.2917e-15,3.68459e-19,6.23081e-24,6.75155e-15,1.28364e-20,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
130.0001,1001,0.257563,101325,0.285714,4.3587e-08,4.79631e-09,0.142857,1.57395e-09,1.54838e-07,1.12514e-07,5.28306e-10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.84296e-22,3.06232e-19,2.63911e-20,6.11493e-20,1.44607e-14,9.0407e-19,2.45269e-23,1.07853e-14,3.13464e-20,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
140.00011,1001,0.257563,101325,0.285714,6.76771e-08,7.44906e-09,0.142857,2.44566e-09,2.44764e-07,1.76131e-07,8.50228e-10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.99744e-22,7.40514e-19,6.39467e-20,1.50093e-19,2.2453e-14,2.19771e-18,9.44981e-23,1.70585e-14,7.59485e-20,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
150.00012,1001,0.257563,101325,0.285714,1.04942e-07,1.15524e-08,0.142857,3.79601e-09,3.84405e-07,2.74573e-07,1.35579e-09,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.14956e-22,1.7836e-18,1.54209e-19,3.64978e-19,3.48163e-14,5.31133e-18,3.58969e-22,2.67952e-14,1.83132e-19,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
160.00013,1001,0.257563,101325,0.285714,1.62625e-07,1.79034e-08,0.142856,5.89084e-09,6.01118e-07,4.26786e-07,2.1494e-09,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.84127e-22,4.28654e-18,3.7085e-19,8.82287e-19,5.39538e-14,1.27913e-17,1.35074e-21,4.18908e-14,4.40338e-19,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
170.00014,1001.01,0.257562,101325,0.285713,2.52003e-07,2.77432e-08,0.142856,9.14771e-09,9.37535e-07,6.61996e-07,3.39784e-09,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.21662e-21,1.02928e-17,8.90666e-19,2.12528e-18,8.36072e-14,3.07487e-17,5.05084e-21,6.52848e-14,1.0573e-18,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
180.00015,1001.01,0.257562,101325,0.285712,3.9071e-07,4.30108e-08,0.142856,1.42283e-08,1.4604e-06,1.02524e-06,5.37182e-09,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.01146e-21,2.47214e-17,2.13879e-18,5.11001e-18,1.29627e-13,7.38786e-17,1.88109e-20,1.01544e-13,2.53799e-18,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
190.00016,1001.01,0.257561,101325,0.285711,6.06488e-07,6.67553e-08,0.142855,2.21947e-08,2.27493e-06,1.58582e-06,8.52047e-09,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.89486e-20,5.94617e-17,5.14118e-18,1.22809e-17,2.01219e-13,1.77637e-16,6.98947e-20,1.57785e-13,6.09724e-18,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0,
200.00017,1001.02,0.257559,101325,0.28571,9.43399e-07,1.03814e-07,0.142853,3.47838e-08,3.54872e-06,2.45014e-06,1.36111e-08,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.5599e-20,1.43435e-16,1.23872e-17,2.95392e-17,3.13005e-13,4.28031e-16,2.59422e-19,2.45149e-13,1.46775e-17,0,0,0,0,0,0,0,0,0.57143,0,0,0,0,0,
210.00018,1001.03,0.257557,101325,0.285707,1.47242e-06,1.61967e-07,0.142851,5.49126e-08,5.55292e-06,3.78089e-06,2.20022e-08,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.3931e-19,3.47688e-16,2.99685e-17,7.1213e-17,4.88544e-13,1.03544e-15,9.62861e-19,3.81202e-13,3.54601e-17,0,0,0,0,0,0,0,0,0.571431,0,0,0,0,0,
220.00019,1001.05,0.257553,101325,0.285703,2.31029e-06,2.5398e-07,0.142848,8.76611e-08,8.73614e-06,5.82526e-06,3.61992e-08,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.01905e-19,8.49383e-16,7.29871e-17,1.72397e-16,7.66583e-13,2.52116e-15,3.57743e-18,5.93933e-13,8.61731e-17,0,0,0,0,0,0,0,0,0.571432,0,0,0,0,0,
230.0002,1001.08,0.257546,101325,0.285697,3.65466e-06,4.01404e-07,0.142842,1.42305e-07,1.38645e-05,8.95444e-06,6.10152e-08,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.49538e-18,2.10031e-15,1.79621e-16,4.20226e-16,1.21276e-12,6.20255e-15,1.33213e-17,9.2865e-13,2.11341e-16,0,0,0,0,0,0,0,0,0.571434,0,0,0,0,0,
240.00021,1001.12,0.257536,101325,0.285686,5.85406e-06,6.42081e-07,0.142834,2.36791e-07,2.23033e-05,1.3714e-05,1.06029e-07,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.4004e-17,5.29124e-15,4.49218e-16,1.0355e-15,1.94289e-12,1.55092e-14,4.97809e-17,1.46044e-12,5.25651e-16,0,0,0,0,0,0,0,0,0.571437,0,0,0,0,0,
250.00022,1001.2,0.257518,101325,0.285669,9.55637e-06,1.04599e-06,0.14282,4.08245e-07,3.66245e-05,2.08714e-05,1.90732e-07,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.87735e-17,1.37132e-14,1.15139e-15,2.5951e-15,3.17239e-12,3.97742e-14,1.86929e-16,2.31798e-12,1.33535e-15,0,0,0,0,0,0,0,0,0.571442,0,0,0,0,0,
260.00023,1001.34,0.257485,101325,0.285639,1.60468e-05,1.75116e-06,0.142799,7.3908e-07,6.20041e-05,3.14033e-05,3.54718e-07,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.63993e-16,3.70799e-14,3.06209e-15,6.67494e-15,5.32928e-12,1.06096e-13,7.05612e-16,3.73233e-12,3.49948e-15,0,0,0,0,0,0,0,0,0.57145,0,0,0,0,0,
270.00024,1001.61,0.257422,101325,0.285584,2.80697e-05,3.05067e-06,0.142762,1.42462e-06,0.000109645,4.6232e-05,6.74852e-07,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.30816e-15,1.06636e-13,8.59609e-15,1.78599e-14,9.32969e-12,3.0073e-13,2.66905e-15,6.14479e-12,9.58151e-15,0,0,0,0,0,0,0,0,0.571465,0,0,0,0,0,
280.00025,1002.16,0.257293,101325,0.285478,5.19229e-05,5.61475e-06,0.142699,2.94745e-06,0.00020548,6.52183e-05,1.28066e-06,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.41952e-15,3.33647e-13,2.60124e-14,5.06504e-14,1.72863e-11,9.34399e-13,9.9758e-15,1.04643e-11,2.77542e-14,0,0,0,0,0,0,0,0,0.57149,0,0,0,0,0,
290.00026,1003.34,0.257012,101325,0.285258,0.000102828,1.10663e-05,0.142583,6.47952e-06,0.000411901,8.48487e-05,2.31401e-06,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.96165e-14,1.15446e-12,8.63031e-14,1.55609e-13,3.43557e-11,3.31026e-12,3.53943e-14,1.87242e-11,8.51825e-14,0,0,0,0,0,0,0,0,0.571539,0,0,0,0,0,
300.00027,1006.01,0.256376,101325,0.284775,0.000218002,2.34197e-05,0.142352,1.46317e-05,0.00087646,9.73805e-05,3.72595e-06,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.86939e-13,4.35422e-12,3.10782e-13,5.2433e-13,7.34197e-11,1.38293e-11,1.10829e-13,3.58268e-11,2.68e-13,0,0,0,0,0,0,0,0,0.57164,0,0,0,0,0,
310.00028,1012.03,0.254948,101325,0.283672,0.000490552,5.29141e-05,0.141846,3.35031e-05,0.00193998,0.000100061,5.05153e-06,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.27186e-12,1.68341e-11,1.13675e-12,1.89025e-12,1.68183e-10,6.85502e-11,3.00234e-13,7.44675e-11,8.02503e-13,0,0,0,0,0,0,0,0,0.571859,0,0,0,0,0,
320.00029,1026.05,0.251687,101325,0.280986,0.00120095,0.000131164,0.14063,8.25304e-05,0.00449992,9.87388e-05,5.50937e-06,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.86265e-11,6.40731e-11,3.8466e-12,6.79683e-12,4.28765e-10,4.06427e-10,7.90629e-13,1.72852e-10,2.26642e-12,0,0,0,0,0,0,0,0,0.572365,0,0,0,0,0,
330.0003,1062.66,0.243575,101325,0.273103,0.00358714,0.000404847,0.13711,0.000251823,0.0117659,9.44819e-05,4.01045e-06,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.03872e-10,2.7401e-10,1.20632e-11,2.3188e-11,1.41465e-09,3.31042e-09,2.29748e-12,4.99127e-10,7.68296e-12,0,0,0,0,0,0,0,0,0.573679,0,0,0,0,0,
340.00031,1197.57,0.21793,101325,0.232116,0.0195447,0.00247568,0.119244,0.00160011,0.0464912,8.10669e-05,2.07526e-06,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.99315e-09,2.45881e-09,5.14799e-11,8.03421e-11,1.04103e-08,7.4992e-08,1.28893e-11,3.0154e-09,6.96863e-11,0,0,0,0,0,0,0,0,0.578445,0,0,0,0,0,
350.00032,1706.23,0.158202,101325,0.0541842,0.0821423,0.0198226,0.0336956,0.0159986,0.195865,2.13618e-05,1.83268e-06,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.53024e-07,3.2056e-08,2.29836e-10,5.58617e-11,8.65127e-08,8.416e-06,7.69114e-10,5.50193e-08,2.2745e-09,0,0,0,0,0,0,0,0,0.59826,0,0,0,0,0,
360.00033,1945.82,0.14142,101325,0.0544419,0.0591656,0.0167862,0.0284305,0.020666,0.210584,1.36152e-05,7.48181e-07,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.06104e-08,2.94305e-08,5.06071e-10,1.57273e-10,7.88731e-08,2.33524e-05,1.92215e-09,6.36196e-08,3.87722e-09,0,0,0,0,0,0,0,0,0.609888,0,0,0,0,0,
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