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