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Rebaselined. The answer changed slightly

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This commit is contained in:
Harry Moffat 2008-10-13 21:14:57 +00:00
parent a1c9a3b8ca
commit c57463efa4
3 changed files with 375 additions and 7 deletions
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1
test_problems/VPsilane_test/.cvsignore
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@ -10,3 +10,4 @@ silane_equil.ilk
silane_equil.pdb
SunWS_cache
VPsilane_test
runtest

369
test_problems/VPsilane_test/output_blessed.txt
View file

@ -16,6 +16,373 @@ For species SI3H8, discontinuity in s/R detected at Tmid = 1000
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 0.99671
H 0
HE 9.8684e-33
SIH4 0
SI 0
SIH 0
SIH2 0
SIH3 0
H3SISIH 0
SI2H6 0
H2SISIH2 0
SI3H8 0
SI2 4.9705e-19
SI3 0.0032895
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 0.99671 -25.526
1 H 1e-20 -51.327
2 HE 1e-08 -42.537
3 SIH4 1e-20 -80.97
4 SI 1e-20 -39.126
5 SIH 1e-20 -47.463
6 SIH2 1e-20 -60.165
7 SIH3 1e-20 -68.327
8 H3SISIH 1e-20 -71.278
9 SI2H6 1e-20 -90.763
10 H2SISIH2 1e-20 -74.518
11 SI3H8 1e-20 -101.54
12 SI2 4.9705e-19 -32.978
13 SI3 0.0032895 0.3587
id CompSpecies ChemPot EstChemPot Diff
0 H2 -25.526 -25.526 0
1 SI3 0.3587 0.3587 0
2 HE -42.537 -42.537 0
id ElName Lambda_RT
0 Si 0.11957
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 0.99671 -25.523 1
H 1e-20 -5.2748 1
HE 1e-08 -24.116 1
SIH4 1e-20 -34.919 1
SI 1e-20 6.9258 1
SIH 1e-20 -1.4113 1
SIH2 1e-20 -14.113 1
SIH3 1e-20 -22.275 1
H3SISIH 1e-20 -25.226 1
SI2H6 1e-20 -44.712 1
H2SISIH2 1e-20 -28.466 1
SI3H8 1e-20 -55.486 1
SI2 4.9705e-19 9.1674 1
SI3 0.0032895 6.0757 1
Initial n_t = 1.0018
Comparison of Goal Element Abundance with Initial Guess:
eName eCurrent eGoal
Si 0.0098684 0.0049261
H 1.9934 0.99507
He 1e-08 0
START ITERATION 0:
Species: Calculated_Moles Calculated_Mole_Fraction
H2: 0.99853 0.99489
H: 0.00056058 0.00055854
HE: 4.1252e-77 4.1102e-77
SIH4: 1.111e-07 1.107e-07
SI: 0.0011089 0.0011048
SIH: 1.3263e-05 1.3215e-05
SIH2: 1.2477e-05 1.2432e-05
SIH3: 1.2525e-07 1.248e-07
H3SISIH: 7.7287e-12 7.7006e-12
SI2H6: 1.8395e-14 1.8329e-14
H2SISIH2: 1.9734e-10 1.9663e-10
SI3H8: 8.1273e-21 8.0977e-21
SI2: 0.00013283 0.00013234
SI3: 0.0032955 0.0032835
Total Molar Sum: 1.0037
(iter 0) element moles bal: Goal Calculated
Si: 0.0049261 0.011287
H: 0.99507 1.9977
He: 0 4.1252e-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:
[ 0.031325 3.9039e-05 0 0.011287] = -0.0063608
[ 3.9039e-05 3.9947 0 1.9977] = -1.0026
[ 0 0 1 4.1252e-77] = -1
[ 0.011287 1.9977 4.1252e-77 0] = -0.0018282
(it 0) Convergence = 2.68247
Row Summed Matrix:
[ 0.73445 0.00091531 0 0.26463] = -0.14913
[ 6.5148e-06 0.66663 0 0.33336] = -0.16731
[ 0 0 1 4.1252e-77] = -1
[ 0.0056183 0.99438 2.0534e-77 0] = -0.00091004
Lump summing row 2, due to rank deficiency analysis
Row Summed, MODIFIED Matrix:
[ 0.73445 0.00091531 0 0.26463] = -0.14913
[ 6.5148e-06 0.66663 0 0.33336] = -0.16731
[ 0 0 1 4.1252e-77] = -1
[ 0.0056183 0.99438 2.0534e-77 0] = -0.00091004
(it 0) OLD_SOLUTION NEW SOLUTION (undamped updated)
Si 0.11957 0.096778 -0.022788
H -12.763 -12.764 -0.00078643
He -200 -201 -1
n_t 1.0018 0.60745 0.60634
START ITERATION 1:
Species: Calculated_Moles Calculated_Mole_Fraction
H2: 0.6045 0.99513
H: 0.00033964 0.00055911
HE: 9.2017e-78 1.5148e-77
SIH4: 6.564e-08 1.0806e-07
SI: 0.0006572 0.0010819
SIH: 7.8547e-06 1.2931e-05
SIH2: 7.3834e-06 1.2155e-05
SIH3: 7.4059e-08 1.2192e-07
H3SISIH: 4.4634e-12 7.3477e-12
SI2H6: 1.0607e-14 1.7461e-14
H2SISIH2: 1.1397e-10 1.8762e-10
SI3H8: 4.5734e-21 7.5288e-21
SI2: 7.695e-05 0.00012668
SI3: 0.0018662 0.0030721
Total Molar Sum: 0.60746
(iter 1) element moles bal: Goal Calculated
Si: 0.0049261 0.0064249
H: 0.99507 1.2094
He: 0 9.2017e-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:
[ 0.017776 2.3107e-05 0 0.0064249] = -0.0014988
[ 2.3107e-05 2.4184 0 1.2094] = -0.21429
[ 0 0 1 9.2017e-78] = -1
[ 0.0064249 1.2094 9.2017e-78 0] = -5.5737e-06
(it 1) Convergence = 0.138952
Row Summed Matrix:
[ 0.73381 0.00095391 0 0.26523] = -0.061874
[ 6.3695e-06 0.66663 0 0.33336] = -0.05907
[ 0 0 1 9.2017e-78] = -1
[ 0.0052846 0.99472 7.5685e-78 0] = -4.5844e-06
Lump summing row 2, due to rank deficiency analysis
Row Summed, MODIFIED Matrix:
[ 0.73381 0.00095391 0 0.26523] = -0.061874
[ 6.3695e-06 0.66663 0 0.33336] = -0.05907
[ 0 0 1 9.2017e-78] = -1
[ 0.0052846 0.99472 7.5685e-78 0] = -4.5844e-06
(it 1) OLD_SOLUTION NEW SOLUTION (undamped updated)
Si 0.096778 0.076579 -0.020199
H -12.764 -12.764 0.0001027
He -201 -202 -1
n_t 0.60745 0.50871 0.83745
START ITERATION 2:
Species: Calculated_Moles Calculated_Mole_Fraction
H2: 0.50634 0.99534
H: 0.00028446 0.00055917
HE: 2.8349e-78 5.5726e-78
SIH4: 5.3893e-08 1.0594e-07
SI: 0.00053937 0.0010603
SIH: 6.447e-06 1.2673e-05
SIH2: 6.0608e-06 1.1914e-05
SIH3: 6.0799e-08 1.1952e-07
H3SISIH: 3.5913e-12 7.0597e-12
SI2H6: 8.5363e-15 1.678e-14
H2SISIH2: 9.1701e-11 1.8026e-10
SI3H8: 3.6078e-21 7.092e-21
SI2: 6.189e-05 0.00012166
SI3: 0.0014709 0.0028915
Total Molar Sum: 0.50871
(iter 2) element moles bal: Goal Calculated
Si: 0.0049261 0.0050885
H: 0.99507 1.013
He: 0 2.8349e-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:
[ 0.014038 1.8967e-05 0 0.0050885] = -0.0001624
[ 1.8967e-05 2.0257 0 1.013] = -0.017912
[ 0 0 1 2.8349e-78] = -1
[ 0.0050885 1.013 2.8349e-78 0] = -2.9889e-06
(it 2) Convergence = 0.0014108
Row Summed Matrix:
[ 0.73322 0.00099071 0 0.26578] = -0.0084823
[ 6.242e-06 0.66663 0 0.33336] = -0.0058947
[ 0 0 1 2.8349e-78] = -1
[ 0.0049982 0.995 2.7845e-78 0] = -2.9359e-06
Lump summing row 2, due to rank deficiency analysis
Row Summed, MODIFIED Matrix:
[ 0.73322 0.00099071 0 0.26578] = -0.0084823
[ 6.242e-06 0.66663 0 0.33336] = -0.0058947
[ 0 0 1 2.8349e-78] = -1
[ 0.0049982 0.995 2.7845e-78 0] = -2.9359e-06
(it 2) OLD_SOLUTION NEW SOLUTION (undamped updated)
Si 0.076579 0.071437 -0.0051423
H -12.764 -12.764 2.288e-05
He -202 -203 -1
n_t 0.50871 0.49977 0.98243
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: 5.2679e-08 1.0541e-07
SI: 0.00052717 0.0010548
SIH: 6.3014e-06 1.2609e-05
SIH2: 5.924e-06 1.1854e-05
SIH3: 5.9429e-08 1.1891e-07
H3SISIH: 3.4924e-12 6.9881e-12
SI2H6: 8.3016e-15 1.6611e-14
H2SISIH2: 8.9176e-11 1.7843e-10
SI3H8: 3.4908e-21 6.9847e-21
SI2: 6.018e-05 0.00012042
SI3: 0.0014229 0.0028472
Total Molar Sum: 0.49977
(iter 3) element moles bal: Goal Calculated
Si: 0.0049261 0.0049287
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:
[ 0.013587 1.8539e-05 0 0.0049287] = -2.5901e-06
[ 1.8539e-05 1.9902 0 0.99523] = -0.00015744
[ 0 0 1 1.0246e-78] = -1
[ 0.0049287 0.99523 1.0246e-78 0] = -1.8195e-07
(it 3) Convergence = 3.01497e-07
Row Summed Matrix:
[ 0.73307 0.0010003 0 0.26593] = -0.00013975
[ 6.2099e-06 0.66663 0 0.33336] = -5.2735e-05
[ 0 0 1 1.0246e-78] = -1
[ 0.0049279 0.99507 1.0244e-78 0] = -1.8192e-07
Lump summing row 2, due to rank deficiency analysis
Row Summed, MODIFIED Matrix:
[ 0.73307 0.0010003 0 0.26593] = -0.00013975
[ 6.2099e-06 0.66663 0 0.33336] = -5.2735e-05
[ 0 0 1 1.0246e-78] = -1
[ 0.0049279 0.99507 1.0244e-78 0] = -1.8192e-07
(it 3) OLD_SOLUTION NEW SOLUTION (undamped updated)
Si 0.071437 0.071304 -0.00013291
H -12.764 -12.764 4.7538e-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] = -6.9801e-10
[ 1.8534e-05 1.9899 0 0.99507] = -1.2452e-08
[ 0 0 1 3.7685e-79] = -1
[ 0.0049261 0.99507 3.7685e-79 0] = -1.2019e-10
(it 4) Convergence = 2.02486e-14
ChemEquil::estimateEP_Brinkley() SUCCESS: equilibrium found at T = 1500, Pres = 100
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9261090E-03 -6.30127E-10
9.9507389E-01 9.9507389E-01 3.17397E-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 2.40535E-10
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9261090E-03 -6.30127E-10
9.9507389E-01 9.9507389E-01 3.17397E-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 2.40535E-10
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9261090E-03 -6.30127E-10
9.9507389E-01 9.9507389E-01 3.17397E-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 2.40535E-10
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9261091E-03 -7.26002E-10
9.9507389E-01 9.9507389E-01 3.65690E-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 3.10829E-10
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9260965E-03 1.17966E-08
9.9507389E-01 9.9507390E-01 -5.94199E-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 2.54202E-06
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9261090E-03 -6.30127E-10
9.9507389E-01 9.9507389E-01 3.17397E-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 2.40535E-10
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9262944E-03 -1.85097E-07
9.9507389E-01 9.9507371E-01 9.32343E-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 2.27943E-06
Jacobian matrix 1:
[ -0.013446 0.0097359 0 -0.25224 ]x_Si = - (-6.3013e-10)
[ 0.0098584 1.9914 0 3.1165 ]x_YY = - (2.4054e-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 -4.6783e-08
-12.764 -12.764 1.1081e-10
-1000 -1000 0
7.3132 7.3132 0
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9261084E-03 4.44089E-16
9.9507389E-01 9.9507389E-01 -1.11022E-16
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 1.42139E-16
silane:
@ -43,7 +410,7 @@ For species SI2, discontinuity in s/R detected at Tmid = 1000
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 6.98642e-12 1.84145e-10 -50.9129
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

12
test_problems/VPsilane_test/output_debug_blessed.txt
View file

@ -101,7 +101,7 @@ START ITERATION 0:
SIH: 1.3263e-05 1.3215e-05
SIH2: 1.2477e-05 1.2432e-05
SIH3: 1.2525e-07 1.248e-07
H3SISIH: 7.7288e-12 7.7007e-12
H3SISIH: 7.7287e-12 7.7006e-12
SI2H6: 1.8395e-14 1.8329e-14
H2SISIH2: 1.9734e-10 1.9663e-10
SI3H8: 8.1273e-21 8.0977e-21
@ -149,7 +149,7 @@ START ITERATION 1:
SIH: 7.8547e-06 1.2931e-05
SIH2: 7.3834e-06 1.2155e-05
SIH3: 7.4059e-08 1.2192e-07
H3SISIH: 4.4635e-12 7.3478e-12
H3SISIH: 4.4634e-12 7.3477e-12
SI2H6: 1.0607e-14 1.7461e-14
H2SISIH2: 1.1397e-10 1.8762e-10
SI3H8: 4.5734e-21 7.5288e-21
@ -197,7 +197,7 @@ START ITERATION 2:
SIH: 6.447e-06 1.2673e-05
SIH2: 6.0608e-06 1.1914e-05
SIH3: 6.0799e-08 1.1952e-07
H3SISIH: 3.5914e-12 7.0598e-12
H3SISIH: 3.5913e-12 7.0597e-12
SI2H6: 8.5363e-15 1.678e-14
H2SISIH2: 9.1701e-11 1.8026e-10
SI3H8: 3.6078e-21 7.092e-21
@ -245,7 +245,7 @@ START ITERATION 3:
SIH: 6.3014e-06 1.2609e-05
SIH2: 5.924e-06 1.1854e-05
SIH3: 5.9429e-08 1.1891e-07
H3SISIH: 3.4925e-12 6.9883e-12
H3SISIH: 3.4924e-12 6.9881e-12
SI2H6: 8.3016e-15 1.6611e-14
H2SISIH2: 8.9176e-11 1.7843e-10
SI3H8: 3.4908e-21 6.9847e-21
@ -293,7 +293,7 @@ START ITERATION 4:
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 6.9864e-12
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
@ -410,7 +410,7 @@ Residual: ElFracGoal ElFracCurrent Resid
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 6.98642e-12 1.84145e-10 -50.9129
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