**** WARNING **** For species SI2H6, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 49.5493. Value computed using high-temperature polynomial: 49.7214. **** WARNING **** For species SI3H8, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 65.9731. Value computed using high-temperature polynomial: 66.2781. **** WARNING **** For species SI2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 32.8813. Value computed using high-temperature polynomial: 32.9489. setInitialMoles: Estimated Mole Fractions Temperature = 1500 Pressure = 100 H2 0.99668 H 9.8681e-23 HE 0 SIH4 9.8681e-23 SI 9.7694e-07 SIH 9.6727e-09 SIH2 9.6727e-09 SIH3 9.7704e-19 H3SISIH 9.722e-19 SI2H6 4.8847e-15 H2SISIH2 4.7885e-07 SI3H8 1.3125e-22 SI2 9.6727e-05 SI3 0.0032242 Element_Name ElementGoal ElementMF Si 0.0049261 0.0049261 H 0.99507 0.99507 He 0 4.9261e-33 isp = 0, H2 isp = 13, SI3 isp = 2, HE Pressure = 100 Temperature = 1500 id Name MF mu/RT 0 H2 0.99668 -25.526 1 H 1e-20 -51.327 2 HE 1e-08 -42.537 3 SIH4 1e-20 -80.97 4 SI 9.7694e-07 -6.913 5 SIH 9.6727e-09 -19.865 6 SIH2 9.6727e-09 -32.567 7 SIH3 9.7704e-19 -63.745 8 H3SISIH 9.722e-19 -66.701 9 SI2H6 4.8847e-15 -77.664 10 H2SISIH2 4.7885e-07 -43.018 11 SI3H8 1e-20 -101.54 12 SI2 9.6727e-05 -0.076187 13 SI3 0.0032242 0.33867 id CompSpecies ChemPot EstChemPot Diff 0 H2 -25.526 -25.526 0 1 SI3 0.33867 0.33867 0 2 HE -42.537 -42.537 0 id ElName Lambda_RT 0 Si 0.11289 1 H -12.763 2 He -42.537 estimateEP_Brinkley:: temp = 1500 pres = 100 Initial mole numbers and mu_SS: Name MoleNum mu_SS actCoeff H2 0.99668 -25.523 1 H 1e-20 -5.2748 1 HE 1e-08 -24.116 1 SIH4 1e-20 -34.919 1 SI 9.7694e-07 6.9258 1 SIH 9.6727e-09 -1.4113 1 SIH2 9.6727e-09 -14.113 1 SIH3 9.7704e-19 -22.275 1 H3SISIH 9.722e-19 -25.226 1 SI2H6 4.8847e-15 -44.712 1 H2SISIH2 4.7885e-07 -28.466 1 SI3H8 1e-20 -55.486 1 SI2 9.6727e-05 9.1674 1 SI3 0.0032242 6.0757 1 Initial n_t = 1.0017 Comparison of Goal Element Abundance with Initial Guess: eName eCurrent eGoal Si 0.0098681 0.0049261 H 1.9934 0.99507 He 1e-08 0 START ITERATION 0: Species: Calculated_Moles Calculated_Mole_Fraction H2: 0.99839 0.99497 H: 0.00056051 0.00055859 HE: 4.1247e-77 4.1106e-77 SIH4: 1.1034e-07 1.0996e-07 SI: 0.0011014 0.0010976 SIH: 1.3173e-05 1.3128e-05 SIH2: 1.2392e-05 1.235e-05 SIH3: 1.244e-07 1.2397e-07 H3SISIH: 7.6248e-12 7.5987e-12 SI2H6: 1.8148e-14 1.8086e-14 H2SISIH2: 1.9469e-10 1.9403e-10 SI3H8: 7.9642e-21 7.9369e-21 SI2: 0.00013105 0.0001306 SI3: 0.0032298 0.0032187 Total Molar Sum: 1.0034 (iter 0) element moles bal: Goal Calculated Si: 0.0049261 0.011079 H: 0.99507 1.9974 He: 0 4.1247e-77 Lump Sum Elements Calculation: Si 0 : 3 13 H 0 : 0 7 He 1 : -1 -1 NOTE: Diagonalizing the analytical Jac row 2 Matrix: [ 0.030719 3.8774e-05 0 0.011079] = -0.0061525 [ 3.8774e-05 3.9942 0 1.9974] = -1.0023 [ 0 0 1 4.1247e-77] = -1 [ 0.011079 1.9974 4.1247e-77 0] = -0.0017203 (it 0) Convergence = 2.57446 Row Summed Matrix: [ 0.73427 0.0009268 0 0.26481] = -0.14706 [ 6.4715e-06 0.66663 0 0.33336] = -0.16728 [ 0 0 1 4.1247e-77] = -1 [ 0.005516 0.99448 2.0537e-77 0] = -0.00085655 Lump summing row 2, due to rank deficiency analysis Row Summed, MODIFIED Matrix: [ 0.73427 0.0009268 0 0.26481] = -0.14706 [ 6.4715e-06 0.66663 0 0.33336] = -0.16728 [ 0 0 1 4.1247e-77] = -1 [ 0.005516 0.99448 2.0537e-77 0] = -0.00085655 (it 0) OLD_SOLUTION NEW SOLUTION (undamped updated) Si 0.11289 0.09304 -0.019849 H -12.763 -12.764 -0.00075121 He -200 -201 -1 n_t 1.0017 0.60739 0.60634 START ITERATION 1: Species: Calculated_Moles Calculated_Mole_Fraction H2: 0.60446 0.99517 H: 0.00033961 0.00055912 HE: 9.2007e-78 1.5148e-77 SIH4: 6.5393e-08 1.0766e-07 SI: 0.00065468 0.0010779 SIH: 7.8247e-06 1.2883e-05 SIH2: 7.3553e-06 1.211e-05 SIH3: 7.3779e-08 1.2147e-07 H3SISIH: 4.43e-12 7.2935e-12 SI2H6: 1.0528e-14 1.7333e-14 H2SISIH2: 1.1312e-10 1.8623e-10 SI3H8: 4.5226e-21 7.446e-21 SI2: 7.6368e-05 0.00012573 SI3: 0.0018451 0.0030378 Total Molar Sum: 0.60739 (iter 1) element moles bal: Goal Calculated Si: 0.0049261 0.0063582 H: 0.99507 1.2093 He: 0 9.2007e-78 Lump Sum Elements Calculation: Si 0 : 3 13 H 0 : 0 7 He 1 : -1 -1 NOTE: Diagonalizing the analytical Jac row 2 Matrix: [ 0.017582 2.3019e-05 0 0.0063582] = -0.0014321 [ 2.3019e-05 2.4182 0 1.2093] = -0.21421 [ 0 0 1 9.2007e-78] = -1 [ 0.0063582 1.2093 9.2007e-78 0] = -4.2829e-06 (it 1) Convergence = 0.130851 Row Summed Matrix: [ 0.73371 0.00096062 0 0.26533] = -0.059761 [ 6.3457e-06 0.66663 0 0.33336] = -0.05905 [ 0 0 1 9.2007e-78] = -1 [ 0.0052303 0.99477 7.5686e-78 0] = -3.5232e-06 Lump summing row 2, due to rank deficiency analysis Row Summed, MODIFIED Matrix: [ 0.73371 0.00096062 0 0.26533] = -0.059761 [ 6.3457e-06 0.66663 0 0.33336] = -0.05905 [ 0 0 1 9.2007e-78] = -1 [ 0.0052303 0.99477 7.5686e-78 0] = -3.5232e-06 (it 1) OLD_SOLUTION NEW SOLUTION (undamped updated) Si 0.09304 0.07571 -0.01733 H -12.764 -12.764 8.7576e-05 He -201 -202 -1 n_t 0.60739 0.5087 0.83752 START ITERATION 2: Species: Calculated_Moles Calculated_Mole_Fraction H2: 0.50633 0.99535 H: 0.00028445 0.00055918 HE: 2.8348e-78 5.5726e-78 SIH4: 5.3846e-08 1.0585e-07 SI: 0.00053889 0.0010593 SIH: 6.4413e-06 1.2662e-05 SIH2: 6.0555e-06 1.1904e-05 SIH3: 6.0746e-08 1.1941e-07 H3SISIH: 3.5851e-12 7.0475e-12 SI2H6: 8.5214e-15 1.6751e-14 H2SISIH2: 9.1541e-11 1.7995e-10 SI3H8: 3.5984e-21 7.0737e-21 SI2: 6.1781e-05 0.00012145 SI3: 0.0014671 0.0028839 Total Molar Sum: 0.5087 (iter 2) element moles bal: Goal Calculated Si: 0.0049261 0.0050762 H: 0.99507 1.013 He: 0 2.8348e-78 Lump Sum Elements Calculation: Si 0 : 3 13 H 0 : 0 7 He 1 : -1 -1 NOTE: Diagonalizing the analytical Jac row 2 Matrix: [ 0.014002 1.8951e-05 0 0.0050762] = -0.00015012 [ 1.8951e-05 2.0257 0 1.013] = -0.017899 [ 0 0 1 2.8348e-78] = -1 [ 0.0050762 1.013 2.8348e-78 0] = -2.1823e-06 (it 2) Convergence = 0.00125221 Row Summed Matrix: [ 0.7332 0.00099232 0 0.26581] = -0.0078606 [ 6.2365e-06 0.66663 0 0.33336] = -0.0058906 [ 0 0 1 2.8348e-78] = -1 [ 0.0049862 0.99501 2.7845e-78 0] = -2.1436e-06 Lump summing row 2, due to rank deficiency analysis Row Summed, MODIFIED Matrix: [ 0.7332 0.00099232 0 0.26581] = -0.0078606 [ 6.2365e-06 0.66663 0 0.33336] = -0.0058906 [ 0 0 1 2.8348e-78] = -1 [ 0.0049862 0.99501 2.7845e-78 0] = -2.1436e-06 (it 2) OLD_SOLUTION NEW SOLUTION (undamped updated) Si 0.07571 0.071409 -0.0043009 H -12.764 -12.764 1.9399e-05 He -202 -203 -1 n_t 0.5087 0.49977 0.98245 START ITERATION 3: Species: Calculated_Moles Calculated_Mole_Fraction H2: 0.49747 0.99539 H: 0.00027946 0.00055919 HE: 1.0246e-78 2.0501e-78 SIH4: 5.2678e-08 1.054e-07 SI: 0.00052715 0.0010548 SIH: 6.3012e-06 1.2608e-05 SIH2: 5.9239e-06 1.1853e-05 SIH3: 5.9427e-08 1.1891e-07 H3SISIH: 3.4923e-12 6.9877e-12 SI2H6: 8.3011e-15 1.661e-14 H2SISIH2: 8.9171e-11 1.7842e-10 SI3H8: 3.4905e-21 6.9842e-21 SI2: 6.0177e-05 0.00012041 SI3: 0.0014228 0.002847 Total Molar Sum: 0.49977 (iter 3) element moles bal: Goal Calculated Si: 0.0049261 0.0049283 H: 0.99507 0.99523 He: 0 1.0246e-78 Lump Sum Elements Calculation: Si 0 : 3 13 H 0 : 0 7 He 1 : -1 -1 NOTE: Diagonalizing the analytical Jac row 2 Matrix: [ 0.013586 1.8539e-05 0 0.0049283] = -2.2162e-06 [ 1.8539e-05 1.9902 0 0.99523] = -0.00015722 [ 0 0 1 1.0246e-78] = -1 [ 0.0049283 0.99523 1.0246e-78 0] = -1.2708e-07 (it 3) Convergence = 2.27368e-07 Row Summed Matrix: [ 0.73307 0.0010003 0 0.26593] = -0.00011959 [ 6.2097e-06 0.66663 0 0.33336] = -5.2661e-05 [ 0 0 1 1.0246e-78] = -1 [ 0.0049275 0.99507 1.0244e-78 0] = -1.2706e-07 Lump summing row 2, due to rank deficiency analysis Row Summed, MODIFIED Matrix: [ 0.73307 0.0010003 0 0.26593] = -0.00011959 [ 6.2097e-06 0.66663 0 0.33336] = -5.2661e-05 [ 0 0 1 1.0246e-78] = -1 [ 0.0049275 0.99507 1.0244e-78 0] = -1.2706e-07 (it 3) OLD_SOLUTION NEW SOLUTION (undamped updated) Si 0.071409 0.071304 -0.00010554 H -12.764 -12.764 3.9494e-07 He -203 -204 -1 n_t 0.49977 0.49969 0.99984 START ITERATION 4: Species: Calculated_Moles Calculated_Mole_Fraction H2: 0.49739 0.99539 H: 0.00027942 0.00055919 HE: 3.7685e-79 7.5418e-79 SIH4: 5.2664e-08 1.0539e-07 SI: 0.00052702 0.0010547 SIH: 6.2996e-06 1.2607e-05 SIH2: 5.9223e-06 1.1852e-05 SIH3: 5.9411e-08 1.189e-07 H3SISIH: 3.491e-12 6.9863e-12 SI2H6: 8.2981e-15 1.6606e-14 H2SISIH2: 8.9138e-11 1.7839e-10 SI3H8: 3.4888e-21 6.982e-21 SI2: 6.0155e-05 0.00012038 SI3: 0.0014222 0.0028461 Total Molar Sum: 0.49969 (iter 4) element moles bal: Goal Calculated Si: 0.0049261 0.0049261 H: 0.99507 0.99507 He: 0 3.7685e-79 Lump Sum Elements Calculation: Si 0 : 3 13 H 0 : 0 7 He 1 : -1 -1 NOTE: Diagonalizing the analytical Jac row 2 Matrix: [ 0.013579 1.8534e-05 0 0.0049261] = -5.093e-10 [ 1.8534e-05 1.9899 0 0.99507] = -1.2417e-08 [ 0 0 1 3.7685e-79] = -1 [ 0.0049261 0.99507 3.7685e-79 0] = -7.5797e-11 (it 4) Convergence = 1.08589e-14 ChemEquil::estimateEP_Brinkley() SUCCESS: equilibrium found at T = 1500, Pres = 100 Residual: ElFracGoal ElFracCurrent Resid 4.9261084E-03 4.9261088E-03 -4.43440E-10 9.9507389E-01 9.9507389E-01 2.23360E-10 0.0000000E+00 0.0000000E+00 0.00000E+00 Goal Xvalue Resid XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 YY(1): 1.0000000E+02 1.0000000E+02 1.51690E-10 Residual: ElFracGoal ElFracCurrent Resid 4.9261084E-03 4.9261088E-03 -4.43440E-10 9.9507389E-01 9.9507389E-01 2.23360E-10 0.0000000E+00 0.0000000E+00 0.00000E+00 Goal Xvalue Resid XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 YY(1): 1.0000000E+02 1.0000000E+02 1.51690E-10 Residual: ElFracGoal ElFracCurrent Resid 4.9261084E-03 4.9261088E-03 -4.43440E-10 9.9507389E-01 9.9507389E-01 2.23360E-10 0.0000000E+00 0.0000000E+00 0.00000E+00 Goal Xvalue Resid XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 YY(1): 1.0000000E+02 1.0000000E+02 1.51690E-10 Residual: ElFracGoal ElFracCurrent Resid 4.9261084E-03 4.9261089E-03 -5.39310E-10 9.9507389E-01 9.9507389E-01 2.71650E-10 0.0000000E+00 0.0000000E+00 0.00000E+00 Goal Xvalue Resid XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 YY(1): 1.0000000E+02 1.0000000E+02 2.21980E-10 Residual: ElFracGoal ElFracCurrent Resid 4.9261084E-03 4.9260963E-03 1.19833E-08 9.9507389E-01 9.9507390E-01 -6.03603E-09 0.0000000E+00 0.0000000E+00 0.00000E+00 Goal Xvalue Resid XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 YY(1): 1.0000000E+02 1.0000025E+02 2.54193E-06 Residual: ElFracGoal ElFracCurrent Resid 4.9261084E-03 4.9261088E-03 -4.43440E-10 9.9507389E-01 9.9507389E-01 2.23360E-10 0.0000000E+00 0.0000000E+00 1.00000E-04 Goal Xvalue Resid XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 YY(1): 1.0000000E+02 1.0000000E+02 1.51690E-10 Residual: ElFracGoal ElFracCurrent Resid 4.9261084E-03 4.9262942E-03 -1.84911E-07 9.9507389E-01 9.9507371E-01 9.31403E-08 0.0000000E+00 0.0000000E+00 0.00000E+00 Goal Xvalue Resid XX : 1.5000000E+03 1.5000011E+03 7.31322E-07 YY(1): 1.0000000E+02 1.0000023E+02 2.27934E-06 Jacobian matrix 1: [ -0.013446 0.0097359 0 -0.25224 ]x_Si = - (-4.4344e-10) [ 0.0098584 1.9914 0 3.1165 ]x_YY = - (1.5169e-10) [ 0 0 1 0 ]x_He = - ( 0) [ 0 0 0 1 ]x_XX = - ( 0) Solution Unknowns: damp = 1 X_new X_old Step 0.071304 0.071304 -3.2916e-08 -12.764 -12.764 8.6779e-11 -1000 -1000 0 7.3132 7.3132 0 Residual: ElFracGoal ElFracCurrent Resid 4.9261084E-03 4.9261084E-03 0.00000E+00 9.9507389E-01 9.9507389E-01 0.00000E+00 0.0000000E+00 0.0000000E+00 0.00000E+00 Goal Xvalue Resid XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 YY(1): 1.0000000E+02 1.0000000E+02 0.00000E+00 silane: temperature 1500 K pressure 100 Pa density 1.8314e-05 kg/m^3 mean mol. weight 2.28407 amu 1 kg 1 kmol ----------- ------------ enthalpy 1.70171e+07 3.887e+07 J internal energy 1.15568e+07 2.64e+07 J entropy 103868 2.372e+05 J/K Gibbs function -1.38785e+08 -3.17e+08 J heat capacity c_p 14161.9 3.235e+04 J/K heat capacity c_v 10521.7 2.403e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ H2 0.995395 0.878516 -25.5277 H 0.000559189 0.000246765 -12.7639 HE 0 0 SIH4 1.05394e-07 1.48198e-06 -50.9842 SI 0.00105469 0.0129687 0.0713036 SIH 1.2607e-05 0.000160581 -12.6926 SIH2 1.1852e-05 0.000156195 -25.4564 SIH3 1.18896e-07 1.61938e-06 -38.2203 H3SISIH 6.98628e-12 1.84142e-10 -50.9129 SI2H6 1.66065e-14 4.52364e-13 -76.4406 H2SISIH2 1.78387e-10 4.70187e-09 -50.9129 SI3H8 6.98199e-21 2.82205e-19 -101.897 SI2 0.000120384 0.00296054 0.142607 SI3 0.00284607 0.104988 0.213911