419 lines
19 KiB
Text
419 lines
19 KiB
Text
|
|
|
|
**** 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 0.99671
|
|
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:
|
|
|
|
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
|
|
|