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RMG_backup.log
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Global RMG Settings:
database.directory = /Users/belinda/Code/RMG-database/input (Default, relative to RMG-Py source code)
RMG execution initiated at Wed Jan 20 13:36:31 2016
#########################################################
# RMG-Py - Reaction Mechanism Generator in Python #
# Version: 0.1.0 #
# Authors: RMG Developers ([email protected]) #
# P.I.s: William H. Green ([email protected]) #
# Richard H. West ([email protected]) #
# Website: http://reactionmechanismgenerator.github.io/ #
#########################################################
The current git HEAD is:
49c19a9069edabca81db399b9b08ada2ded692e9
Mon Jan 11 16:59:40 2016 -0500
Reading input file "/Users/belinda/Code/RMG-Py/examples/rmg/silane/input.py"...
Loading thermodynamics library from primaryThermoLibrary.py in /Users/belinda/Code/RMG-database/input/thermo/libraries...
Loading thermodynamics library from SiliconHydrideLibrary.py in /Users/belinda/Code/RMG-database/input/thermo/libraries...
Loading thermodynamics group database from /Users/belinda/Code/RMG-database/input/thermo/groups...
Loading transport library from GRI-Mech.py in /Users/belinda/Code/RMG-database/input/transport/libraries...
Consistency checking of multiplicity of molecules with more than 2 unpaired electrons is not implemented yet!
Loading transport library from PrimaryTransportLibrary.py in /Users/belinda/Code/RMG-database/input/transport/libraries...
Loading transport group database from /Users/belinda/Code/RMG-database/input/transport/groups...
Loading the user-specified kinetics families from /Users/belinda/Code/RMG-database/input/kinetics/families
Loading kinetics library Silicon_Giunta_1990 from /Users/belinda/Code/RMG-database/input/kinetics/libraries/Silicon_Giunta_1990/reactions.py...
Loading kinetics library DolletSi2H4 from /Users/belinda/Code/RMG-database/input/kinetics/libraries/DolletSi2H4/reactions.py...
Loading frequencies group database from /Users/belinda/Code/RMG-database/input/statmech/groups...
Loading Platts additivity group database from /Users/belinda/Code/RMG-database/input/solvation/groups...
Adding rate rules from training set in kinetics families...
Found thermo for O2 in thermo library: primarythermolibrary
Found thermo for O2 in thermo library: primarythermolibrary
Found thermo for O2 in thermo library: primarythermolibrary
Found thermo for SiH4 in thermo library: siliconhydridelibrary
Found thermo for SiH3 in thermo library: siliconhydridelibrary
Found thermo for H in thermo library: primarythermolibrary
Filling in rate rules in kinetics families by averaging...
Adding reaction library Silicon_Giunta_1990 to model edge...
Found thermo for SiH2 in thermo library: siliconhydridelibrary
Found thermo for H2 in thermo library: primarythermolibrary
Found thermo for Si2H6 in thermo library: siliconhydridelibrary
Found thermo for SiH3SiH in thermo library: siliconhydridelibrary
Found thermo for SiH2SiH2 in thermo library: siliconhydridelibrary
Summary of Model Enlargement
----------------------------
Added 0 new core species
Created 6 new edge species
SiH2(4)
H2(5)
Si2H6(6)
SiH3SiH(7)
Si3H8(8)
SiH2SiH2(9)
Added 0 new core reactions
Created 7 new edge reactions
SiH4(1) <=> SiH2(4) + H2(5)
Si2H6(6) <=> SiH4(1) + SiH2(4)
Si2H6(6) <=> H2(5) + SiH3SiH(7)
Si3H8(8) <=> SiH2(4) + Si2H6(6)
Si3H8(8) <=> SiH4(1) + SiH3SiH(7)
SiH3SiH(7) <=> SiH2SiH2(9)
SiH2(4) + SiH2(4) <=> SiH2SiH2(9)
After model enlargement:
The model core has 0 species and 0 reactions
The model edge has 6 species and 7 reactions
Adding reaction library DolletSi2H4 to model edge...
This library reaction was not new: SiH3SiH(7) => SiH2SiH2(9)
This library reaction was not new: SiH2(4) + SiH2(4) => SiH2SiH2(9)
Found thermo for Si in thermo library: siliconhydridelibrary
Found thermo for SiH in thermo library: siliconhydridelibrary
Found thermo for Si2H2 in thermo library: siliconhydridelibrary
Summary of Model Enlargement
----------------------------
Added 0 new core species
Created 4 new edge species
Si(10)
SiH(11)
SiH2Si(12)
Si2H2(13)
Added 0 new core reactions
Created 15 new edge reactions
SiH3SiH(7) => SiH4(1) + Si(10)
SiH3SiH(7) => SiH3(2) + SiH(11)
SiH3SiH(7) => H2(5) + SiH2Si(12)
SiH3SiH(7) => H2(5) + SiH2Si(12)
SiH3SiH(7) => SiH2(4) + SiH2(4)
SiH4(1) + Si(10) => SiH3SiH(7)
SiH4(1) + Si(10) => SiH2SiH2(9)
SiH4(1) + Si(10) => H2(5) + SiH2Si(12)
SiH4(1) + Si(10) => H2(5) + SiH2Si(12)
SiH4(1) + Si(10) => SiH3(2) + SiH(11)
SiH4(1) + Si(10) => SiH2(4) + SiH2(4)
H2(5) + Si2H2(13) => SiH2SiH2(9)
SiH3(2) + SiH(11) => SiH2SiH2(9)
SiH2(4) + SiH2(4) => H2(5) + Si2H2(13)
SiH3(2) + SiH(11) => H2(5) + Si2H2(13)
After model enlargement:
The model core has 0 species and 0 reactions
The model edge has 10 species and 22 reactions
Found thermo for SiH4 in thermo library: siliconhydridelibrary
Found thermo for SiH3 in thermo library: siliconhydridelibrary
Found thermo for H in thermo library: primarythermolibrary
Found thermo for Ar in thermo library: primarythermolibrary
Found thermo for He in thermo library: primarythermolibrary
Found thermo for Ne in thermo library: primarythermolibrary
Found thermo for N2 in thermo library: primarythermolibrary
NOT generating reactions for unreactive species Ar
Generating thermodynamics for new species...
Generating kinetics for new reactions...
Updating 0 modified unimolecular reaction networks...
Summary of Model Enlargement
----------------------------
Added 1 new core species
Ar
Created 0 new edge species
Added 0 new core reactions
Created 0 new edge reactions
After model enlargement:
The model core has 1 species and 0 reactions
The model edge has 10 species and 22 reactions
NOT generating reactions for unreactive species He
Generating thermodynamics for new species...
Generating kinetics for new reactions...
Updating 0 modified unimolecular reaction networks...
Summary of Model Enlargement
----------------------------
Added 1 new core species
He
Created 0 new edge species
Added 0 new core reactions
Created 0 new edge reactions
After model enlargement:
The model core has 2 species and 0 reactions
The model edge has 10 species and 22 reactions
NOT generating reactions for unreactive species Ne
Generating thermodynamics for new species...
Generating kinetics for new reactions...
Updating 0 modified unimolecular reaction networks...
Summary of Model Enlargement
----------------------------
Added 1 new core species
Ne
Created 0 new edge species
Added 0 new core reactions
Created 0 new edge reactions
After model enlargement:
The model core has 3 species and 0 reactions
The model edge has 10 species and 22 reactions
NOT generating reactions for unreactive species N2
Generating thermodynamics for new species...
Generating kinetics for new reactions...
Updating 0 modified unimolecular reaction networks...
Summary of Model Enlargement
----------------------------
Added 1 new core species
N2
Created 0 new edge species
Added 0 new core reactions
Created 0 new edge reactions
After model enlargement:
The model core has 4 species and 0 reactions
The model edge has 10 species and 22 reactions
Adding species SiH4(1) to model core
Generating thermodynamics for new species...
Generating kinetics for new reactions...
For reaction SiH4(1) <=> SiH3(2) + H(3), Ea raised from 374.2 to 380.7 kJ/mol to match endothermicity of reaction.
Updating 1 modified unimolecular reaction networks...
Warning: Statmech node <Entry index=-1 label="R!Hx0"> and all its parents have data=None
========================================================================
1 network information
---------------------
Isomers:
SiH4(1) 12.704 kJ/mol
Reactant channels:
Product channels:
SiH3(2) + H(3) 393.357 kJ/mol
SiH2(4) + H2(5) 244.507 kJ/mol
Path reactions:
SiH4(1) <=> SiH3(2) + H(3) 393.357 kJ/mol
SiH4(1) <=> SiH2(4) + H2(5) 246.59 kJ/mol
========================================================================
Calculating densities of states for 1 network...
Using 544 grains from 12.70 to 1060.38 kJ/mol in steps of 1.93 kJ/mol to compute densities of states
Calculating phenomenological rate coefficients for SiH4(1) <=> SiH2(4) + H2(5)...
Using 250 grains from 12.70 to 493.95 kJ/mol in steps of 1.93 kJ/mol to compute the k(T,P) values at 302.47 K
Warning: For path reaction SiH4(1) <=> SiH2(4) + H2(5):
Warning: Expected kf(302.47 K) = 7.73503e-27
Warning: Actual kf(302.47 K) = 4.92306e-27
Warning: Expected Keq(302.47 K) = 1.48791e-33
Warning: Actual Keq(302.47 K) = 0
Warning: Significant corrections to k(E) to be consistent with high-pressure limit for path reaction "SiH4(1) <=> SiH2(4) + H2(5)".
Using 250 grains from 12.70 to 500.83 kJ/mol in steps of 1.96 kJ/mol to compute the k(T,P) values at 323.145 K
Warning: For path reaction SiH4(1) <=> SiH3(2) + H(3):
Warning: Expected kf(323.145 K) = 1.15632e-46
Warning: Actual kf(323.145 K) = 8.17499e-47
Warning: Expected Keq(323.145 K) = 5.06329e-55
Warning: Actual Keq(323.145 K) = 0
Warning: Significant corrections to k(E) to be consistent with high-pressure limit for path reaction "SiH4(1) <=> SiH3(2) + H(3)".
Warning: For path reaction SiH4(1) <=> SiH2(4) + H2(5):
Warning: Expected kf(323.145 K) = 2.87279e-24
Warning: Actual kf(323.145 K) = 2.14524e-24
Warning: Expected Keq(323.145 K) = 6.2547e-31
Warning: Actual Keq(323.145 K) = 0
Warning: Significant corrections to k(E) to be consistent with high-pressure limit for path reaction "SiH4(1) <=> SiH2(4) + H2(5)".
Using 250 grains from 12.70 to 516.36 kJ/mol in steps of 2.02 kJ/mol to compute the k(T,P) values at 369.86 K
Warning: For path reaction SiH4(1) <=> SiH3(2) + H(3):
Warning: Expected kf(369.86 K) = 6.83024e-39
Warning: Actual kf(369.86 K) = 5.13916e-39
Warning: Expected Keq(369.86 K) = 3.60903e-47
Warning: Actual Keq(369.86 K) = 0
Warning: Significant corrections to k(E) to be consistent with high-pressure limit for path reaction "SiH4(1) <=> SiH3(2) + H(3)".
Using 256 grains from 12.70 to 546.16 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 455.987 K
Using 280 grains from 12.70 to 596.37 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 609.649 K
Using 324 grains from 12.70 to 688.42 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 885.262 K
Using 399 grains from 12.70 to 845.32 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1353.64 K
Using 485 grains from 12.70 to 1025.23 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1896.74 K
Summary of Model Enlargement
----------------------------
Added 1 new core species
SiH4(1)
Created 2 new edge species
SiH3(2)
H(3)
Added 0 new core reactions
Created 1 new edge reactions
SiH4(1) => SiH2(4) + H2(5)
After model enlargement:
The model core has 5 species and 0 reactions
The model edge has 12 species and 23 reactions
Adding species SiH3(2) to model core
Generating thermodynamics for new species...
Found thermo for [SiH2] in thermo library: siliconhydridelibrary
Generating kinetics for new reactions...
For reaction SiH3(2) + SiH3(2) <=> Si2H6(6) Ea raised from -0.8 to 0 kJ/mol.
Updating 0 modified unimolecular reaction networks...
Summary of Model Enlargement
----------------------------
Added 1 new core species
SiH3(2)
Created 1 new edge species
[SiH2](14)
Added 0 new core reactions
Created 1 new edge reactions
SiH3(2) + SiH3(2) <=> SiH4(1) + [SiH2](14)
After model enlargement:
The model core has 6 species and 0 reactions
The model edge has 12 species and 24 reactions
Adding species H(3) to model core
Exploring isomer SiH4(1) in pressure-dependent network #3
Generating thermodynamics for new species...
Generating kinetics for new reactions...
For reaction SiH4(1) <=> SiH3(2) + H(3), Ea raised from 374.2 to 380.7 kJ/mol to match endothermicity of reaction.
Updating 1 modified unimolecular reaction networks...
Warning: Statmech node <Entry index=-1 label="R!Hx1"> and all its parents have data=None
========================================================================
3 network information
---------------------
Isomers:
SiH4(1) 12.704 kJ/mol
Reactant channels:
SiH3(2) + H(3) 393.357 kJ/mol
Product channels:
SiH2(4) + H2(5) 244.507 kJ/mol
Path reactions:
SiH4(1) <=> SiH3(2) + H(3) 393.357 kJ/mol
SiH4(1) <=> SiH2(4) + H2(5) 246.59 kJ/mol
========================================================================
Calculating densities of states for 3 network...
Using 544 grains from 12.70 to 1060.38 kJ/mol in steps of 1.93 kJ/mol to compute densities of states
Calculating phenomenological rate coefficients for SiH4(1) <=> SiH2(4) + H2(5)...
Using 250 grains from 12.70 to 493.95 kJ/mol in steps of 1.93 kJ/mol to compute the k(T,P) values at 302.47 K
Warning: For path reaction SiH4(1) <=> SiH2(4) + H2(5):
Warning: Expected kf(302.47 K) = 7.73503e-27
Warning: Actual kf(302.47 K) = 4.92306e-27
Warning: Expected Keq(302.47 K) = 1.48791e-33
Warning: Actual Keq(302.47 K) = 0
Warning: Significant corrections to k(E) to be consistent with high-pressure limit for path reaction "SiH4(1) <=> SiH2(4) + H2(5)".
Using 250 grains from 12.70 to 500.83 kJ/mol in steps of 1.96 kJ/mol to compute the k(T,P) values at 323.145 K
Warning: For path reaction SiH4(1) <=> SiH3(2) + H(3):
Warning: Expected kf(323.145 K) = 1.15632e-46
Warning: Actual kf(323.145 K) = 8.17499e-47
Warning: Expected Keq(323.145 K) = 5.06329e-55
Warning: Actual Keq(323.145 K) = 9.77343e-56
Warning: Significant corrections to k(E) to be consistent with high-pressure limit for path reaction "SiH4(1) <=> SiH3(2) + H(3)".
Warning: For path reaction SiH4(1) <=> SiH2(4) + H2(5):
Warning: Expected kf(323.145 K) = 2.87279e-24
Warning: Actual kf(323.145 K) = 2.14524e-24
Warning: Expected Keq(323.145 K) = 6.2547e-31
Warning: Actual Keq(323.145 K) = 0
Warning: Significant corrections to k(E) to be consistent with high-pressure limit for path reaction "SiH4(1) <=> SiH2(4) + H2(5)".
Using 250 grains from 12.70 to 516.36 kJ/mol in steps of 2.02 kJ/mol to compute the k(T,P) values at 369.86 K
Warning: For path reaction SiH4(1) <=> SiH3(2) + H(3):
Warning: Expected kf(369.86 K) = 6.83024e-39
Warning: Actual kf(369.86 K) = 5.13916e-39
Warning: Expected Keq(369.86 K) = 3.60903e-47
Warning: Actual Keq(369.86 K) = 6.88231e-48
Warning: Significant corrections to k(E) to be consistent with high-pressure limit for path reaction "SiH4(1) <=> SiH3(2) + H(3)".
Using 256 grains from 12.70 to 546.16 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 455.987 K
Using 280 grains from 12.70 to 596.37 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 609.649 K
Using 324 grains from 12.70 to 688.42 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 885.262 K
Using 399 grains from 12.70 to 845.32 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1353.64 K
Using 485 grains from 12.70 to 1025.23 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1896.74 K
Summary of Model Enlargement
----------------------------
Added 1 new core species
H(3)
Created 0 new edge species
Moved 1 reactions from edge to core
SiH3(2) + H(3) <=> SiH4(1)
Added 0 new core reactions
Created 3 new edge reactions
SiH4(1) + H(3) <=> SiH3(2) + H2(5)
SiH3(2) + H(3) <=> H2(5) + [SiH2](14)
SiH3(2) + H(3) => SiH2(4) + H2(5)
After model enlargement:
The model core has 7 species and 1 reactions
The model edge has 11 species and 26 reactions
Saving current model core to HTML file...
Saving current model edge to HTML file...
Saving current model core to Chemkin file...
Chemkin file contains 1 reactions.
Saving current model to verbose Chemkin file...
Chemkin file contains 1 reactions.
Saving current model core and edge to Chemkin file...
Chemkin file contains 27 reactions.
Saving current core and edge to verbose Chemkin file...
Chemkin file contains 27 reactions.
Conducting simulation of reaction system 1...
At time 1.0000e-15 s, species SiH2(4) exceeded the minimum rate for moving to model core
Characteristic rate: 1.2717e-12 mol/m^3*s
SiH2(4) rate: 1.2362e-03 mol/m^3*s (9.721e+08)
PDepNetwork #2 leak rate: 7.7109e-48 mol/m^3*s (6.063e-36)
SiH4(1) conversion: 0
At time 1.0000e-15 s, species SiH2(4) exceeded the minimum rate for simulation interruption
Characteristic rate: 1.2717e-12 mol/m^3*s
SiH2(4) rate: 1.2362e-03 mol/m^3*s (9.721e+08)
PDepNetwork #2 leak rate: 7.7109e-48 mol/m^3*s (6.063e-36)
SiH4(1) conversion: 0
Adding species SiH2(4) to model core
Generating thermodynamics for new species...
Generating kinetics for new reactions...
For reaction H(3) + SiH(11) <=> SiH2(4) Ea raised from -0.8 to 0 kJ/mol.
For reaction H2(5) + [SiH4](15) <=> SiH2(4) Ea raised from -1.9 to 0 kJ/mol.
Updating 1 modified unimolecular reaction networks...
Warning: Statmech node <Entry index=-1 label="R!Hx0"> and all its parents have data=None
Warning: Statmech node <Entry index=-1 label="R!Hx1"> and all its parents have data=None
========================================================================
5 network information
---------------------
Isomers:
SiH2(4) 253.111 kJ/mol
Reactant channels:
Product channels:
H(3) + SiH(11) 579.613 kJ/mol
H2(5) + [SiH4](15) 261.681 kJ/mol
Path reactions:
H(3) + SiH(11) <=> SiH2(4) 579.613 kJ/mol
H2(5) + [SiH4](15) <=> SiH2(4) 261.681 kJ/mol
========================================================================
Calculating densities of states for 5 network...
Using 582 grains from 253.11 to 1247.76 kJ/mol in steps of 1.71 kJ/mol to compute densities of states
Calculating phenomenological rate coefficients for H2(5) + [SiH4](15) <=> SiH2(4)...
Using 250 grains from 253.11 to 680.21 kJ/mol in steps of 1.72 kJ/mol to compute the k(T,P) values at 302.47 K
Using 250 grains from 253.11 to 687.08 kJ/mol in steps of 1.74 kJ/mol to compute the k(T,P) values at 323.145 K
Using 250 grains from 253.11 to 702.62 kJ/mol in steps of 1.81 kJ/mol to compute the k(T,P) values at 369.86 K
Using 250 grains from 253.11 to 731.27 kJ/mol in steps of 1.92 kJ/mol to compute the k(T,P) values at 455.987 K
Using 254 grains from 253.11 to 782.39 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 609.649 K
Using 298 grains from 253.11 to 874.43 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 885.262 K
Using 373 grains from 253.11 to 1031.33 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1353.64 K
Using 459 grains from 253.11 to 1211.25 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1896.74 K
Summary of Model Enlargement
----------------------------
Added 1 new core species
SiH2(4)
Created 1 new edge species
[SiH4](15)
Added 0 new core reactions
Created 3 new edge reactions
H(3) + SiH2(4) <=> H2(5) + SiH(11)
SiH2(4) => H(3) + SiH(11)
SiH2(4) => H2(5) + [SiH4](15)
After model enlargement:
The model core has 8 species and 1 reactions
The model edge has 11 species and 29 reactions
Saving current model core to HTML file...
Saving current model edge to HTML file...
Saving current model core to Chemkin file...
Chemkin file contains 1 reactions.
Saving current model to verbose Chemkin file...
Chemkin file contains 1 reactions.
Saving current model core and edge to Chemkin file...
Chemkin file contains 30 reactions.
Saving current core and edge to verbose Chemkin file...
Chemkin file contains 30 reactions.
Updating RMG execution statistics...
Execution time (DD:HH:MM:SS): 00:00:00:06
Memory used: 149.31 MB
Conducting simulation of reaction system 1...
At time 1.0000e-15 s, species H2(5) exceeded the minimum rate for moving to model core
Characteristic rate: 1.2717e-12 mol/m^3*s
H2(5) rate: 1.2362e-03 mol/m^3*s (9.721e+08)
PDepNetwork #2 leak rate: 7.7109e-48 mol/m^3*s (6.063e-36)
SiH4(1) conversion: 0
At time 1.0000e-15 s, species H2(5) exceeded the minimum rate for simulation interruption
Characteristic rate: 1.2717e-12 mol/m^3*s
H2(5) rate: 1.2362e-03 mol/m^3*s (9.721e+08)
PDepNetwork #2 leak rate: 7.7109e-48 mol/m^3*s (6.063e-36)
SiH4(1) conversion: 0
Adding species H2(5) to model core
Exploring isomer H2(5) in pressure-dependent network #4
Exploring isomer SiH4(1) in pressure-dependent network #8
Generating thermodynamics for new species...
Generating kinetics for new reactions...
For reaction SiH4(1) <=> SiH3(2) + H(3), Ea raised from 374.2 to 380.7 kJ/mol to match endothermicity of reaction.
Updating 3 modified unimolecular reaction networks...
========================================================================
4 network information
---------------------
Isomers:
H2(5) -8.60349 kJ/mol
Reactant channels:
H(3) + H(3) 423.609 kJ/mol
Product channels:
Path reactions:
H(3) + H(3) <=> H2(5) 429.885 kJ/mol
========================================================================
Calculating densities of states for 4 network...
Using 529 grains from -8.60 to 1095.97 kJ/mol in steps of 2.09 kJ/mol to compute densities of states
Calculating phenomenological rate coefficients for H(3) + H(3) <=> H2(5)...
Using 259 grains from -8.60 to 531.13 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 302.47 K
Using 262 grains from -8.60 to 537.41 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 323.145 K
Using 270 grains from -8.60 to 554.14 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 369.86 K
Using 284 grains from -8.60 to 583.43 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 455.987 K
Using 308 grains from -8.60 to 633.64 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 609.649 K
Using 352 grains from -8.60 to 725.69 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 885.262 K
Using 426 grains from -8.60 to 880.50 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1353.64 K
Using 513 grains from -8.60 to 1062.50 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1896.74 K
========================================================================
7 network information
---------------------
Isomers:
H2(5) -8.60349 kJ/mol
Reactant channels:
H(3) + H(3) 423.609 kJ/mol
Product channels:
Path reactions:
H(3) + H(3) <=> H2(5) 429.885 kJ/mol
========================================================================
Calculating densities of states for 7 network...
Using 529 grains from -8.60 to 1095.97 kJ/mol in steps of 2.09 kJ/mol to compute densities of states
Calculating phenomenological rate coefficients for H(3) + H(3) <=> H2(5)...
Using 259 grains from -8.60 to 531.13 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 302.47 K
Using 262 grains from -8.60 to 537.41 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 323.145 K
Using 270 grains from -8.60 to 554.14 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 369.86 K
Using 284 grains from -8.60 to 583.43 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 455.987 K
Using 308 grains from -8.60 to 633.64 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 609.649 K
Using 352 grains from -8.60 to 725.69 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 885.262 K
Using 426 grains from -8.60 to 880.50 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1353.64 K
Using 513 grains from -8.60 to 1062.50 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1896.74 K
========================================================================
8 network information
---------------------
Isomers:
SiH4(1) 12.704 kJ/mol
Reactant channels:
SiH2(4) + H2(5) 244.507 kJ/mol
SiH3(2) + H(3) 393.357 kJ/mol
Product channels:
Path reactions:
SiH4(1) <=> SiH2(4) + H2(5) 246.59 kJ/mol
SiH4(1) <=> SiH3(2) + H(3) 393.357 kJ/mol
========================================================================
Calculating densities of states for 8 network...
Using 544 grains from 12.70 to 1060.38 kJ/mol in steps of 1.93 kJ/mol to compute densities of states
Calculating phenomenological rate coefficients for SiH4(1) <=> SiH3(2) + H(3)...
Using 250 grains from 12.70 to 493.95 kJ/mol in steps of 1.93 kJ/mol to compute the k(T,P) values at 302.47 K
Warning: For path reaction SiH4(1) <=> SiH2(4) + H2(5):
Warning: Expected kf(302.47 K) = 7.73503e-27
Warning: Actual kf(302.47 K) = 4.92306e-27
Warning: Expected Keq(302.47 K) = 1.48791e-33
Warning: Actual Keq(302.47 K) = 9.51685e-35
Warning: Significant corrections to k(E) to be consistent with high-pressure limit for path reaction "SiH4(1) <=> SiH2(4) + H2(5)".
Using 250 grains from 12.70 to 500.83 kJ/mol in steps of 1.96 kJ/mol to compute the k(T,P) values at 323.145 K
Warning: For path reaction SiH4(1) <=> SiH2(4) + H2(5):
Warning: Expected kf(323.145 K) = 2.87279e-24
Warning: Actual kf(323.145 K) = 2.14524e-24
Warning: Expected Keq(323.145 K) = 6.2547e-31
Warning: Actual Keq(323.145 K) = 3.46436e-32
Warning: Significant corrections to k(E) to be consistent with high-pressure limit for path reaction "SiH4(1) <=> SiH2(4) + H2(5)".
Warning: For path reaction SiH4(1) <=> SiH3(2) + H(3):
Warning: Expected kf(323.145 K) = 1.15632e-46
Warning: Actual kf(323.145 K) = 8.17499e-47
Warning: Expected Keq(323.145 K) = 5.06329e-55
Warning: Actual Keq(323.145 K) = 9.77343e-56
Warning: Significant corrections to k(E) to be consistent with high-pressure limit for path reaction "SiH4(1) <=> SiH3(2) + H(3)".
Using 250 grains from 12.70 to 516.36 kJ/mol in steps of 2.02 kJ/mol to compute the k(T,P) values at 369.86 K
Warning: For path reaction SiH4(1) <=> SiH3(2) + H(3):
Warning: Expected kf(369.86 K) = 6.83024e-39
Warning: Actual kf(369.86 K) = 5.13916e-39
Warning: Expected Keq(369.86 K) = 3.60903e-47
Warning: Actual Keq(369.86 K) = 6.88231e-48
Warning: Significant corrections to k(E) to be consistent with high-pressure limit for path reaction "SiH4(1) <=> SiH3(2) + H(3)".
Using 256 grains from 12.70 to 546.16 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 455.987 K
Using 280 grains from 12.70 to 596.37 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 609.649 K
Using 324 grains from 12.70 to 688.42 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 885.262 K
Using 399 grains from 12.70 to 845.32 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1353.64 K
Using 485 grains from 12.70 to 1025.23 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1896.74 K
Summary of Model Enlargement
----------------------------
Added 1 new core species
H2(5)
Created 0 new edge species
Moved 3 reactions from edge to core
SiH2(4) + H2(5) <=> SiH4(1)
SiH4(1) + H(3) <=> SiH3(2) + H2(5)
SiH3(2) + H(3) <=> SiH2(4) + H2(5)
Added 1 new core reactions
H(3) + H(3) <=> H2(5)
Created 0 new edge reactions
After model enlargement:
The model core has 9 species and 5 reactions
The model edge has 10 species and 26 reactions
Saving current model core to HTML file...
Saving current model edge to HTML file...
Saving current model core to Chemkin file...
Chemkin file contains 5 reactions.
Saving current model to verbose Chemkin file...
Chemkin file contains 5 reactions.
Saving current model core and edge to Chemkin file...
Chemkin file contains 31 reactions.
Saving current core and edge to verbose Chemkin file...
Chemkin file contains 31 reactions.
Updating RMG execution statistics...
Execution time (DD:HH:MM:SS): 00:00:00:08
Memory used: 153.29 MB
Conducting simulation of reaction system 1...
At time 8.1910e-12 s, species [SiH4](15) exceeded the minimum rate for moving to model core
Characteristic rate: 2.1248e-03 mol/m^3*s
[SiH4](15) rate: 2.2731e-06 mol/m^3*s (0.00107)
PDepNetwork #6 leak rate: 1.6329e-14 mol/m^3*s (7.685e-12)
SiH4(1) conversion: 1.222e-11
At time 6.5535e-11 s, species [SiH4](15) exceeded the minimum rate for simulation interruption
Characteristic rate: 2.1248e-03 mol/m^3*s
[SiH4](15) rate: 1.8188e-05 mol/m^3*s (0.00856)
PDepNetwork #6 leak rate: 1.3066e-13 mol/m^3*s (6.149e-11)
SiH4(1) conversion: 9.78e-11
Adding species [SiH4](15) to model core
Exploring isomer SiH2(4) in pressure-dependent network #10
Generating thermodynamics for new species...
Generating kinetics for new reactions...
For reaction SiH4(1) + [SiH4](15) <=> SiH3SiH(7), Ea raised from -1.9 to 5.2 kJ/mol to match endothermicity of reaction.
Updating 1 modified unimolecular reaction networks...
========================================================================
10 network information
----------------------
Isomers:
SiH2(4) 253.111 kJ/mol
Reactant channels:
H2(5) + [SiH4](15) 261.681 kJ/mol
Product channels:
H(3) + SiH(11) 579.613 kJ/mol
Path reactions:
H2(5) + [SiH4](15) <=> SiH2(4) 261.681 kJ/mol
H(3) + SiH(11) <=> SiH2(4) 579.613 kJ/mol
========================================================================
Calculating densities of states for 10 network...
Using 582 grains from 253.11 to 1247.76 kJ/mol in steps of 1.71 kJ/mol to compute densities of states
Calculating phenomenological rate coefficients for H(3) + SiH(11) <=> SiH2(4)...
Using 250 grains from 253.11 to 680.21 kJ/mol in steps of 1.72 kJ/mol to compute the k(T,P) values at 302.47 K
Using 250 grains from 253.11 to 687.08 kJ/mol in steps of 1.74 kJ/mol to compute the k(T,P) values at 323.145 K
Using 250 grains from 253.11 to 702.62 kJ/mol in steps of 1.81 kJ/mol to compute the k(T,P) values at 369.86 K
Using 250 grains from 253.11 to 731.27 kJ/mol in steps of 1.92 kJ/mol to compute the k(T,P) values at 455.987 K
Using 254 grains from 253.11 to 782.39 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 609.649 K
Using 298 grains from 253.11 to 874.43 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 885.262 K
Using 373 grains from 253.11 to 1031.33 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1353.64 K
Using 459 grains from 253.11 to 1211.25 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1896.74 K
Summary of Model Enlargement
----------------------------
Added 1 new core species
[SiH4](15)
Created 0 new edge species
Moved 1 reactions from edge to core
SiH2(4) <=> H2(5) + [SiH4](15)
Added 0 new core reactions
Created 1 new edge reactions
H2(5) + [SiH4](15) => H(3) + SiH(11)
After model enlargement:
The model core has 10 species and 6 reactions
The model edge has 9 species and 26 reactions
Saving current model core to HTML file...
Saving current model edge to HTML file...
Saving current model core to Chemkin file...
Chemkin file contains 6 reactions.
Saving current model to verbose Chemkin file...
Chemkin file contains 6 reactions.
Saving current model core and edge to Chemkin file...
Chemkin file contains 32 reactions.
Saving current core and edge to verbose Chemkin file...
Chemkin file contains 32 reactions.
Updating RMG execution statistics...
Execution time (DD:HH:MM:SS): 00:00:00:08
Memory used: 150.17 MB
Conducting simulation of reaction system 1...
At time 3.6045e-09 s, PDepNetwork #9 exceeded the minimum rate for exploring
Characteristic rate: 2.4330e-03 mol/m^3*s
SiH2SiH2(9) rate: 2.2871e-15 mol/m^3*s (9.4e-13)
PDepNetwork #9 leak rate: 2.5835e-06 mol/m^3*s (0.001062)
SiH4(1) conversion: 5.379e-09
At time 1.0000e-08 s, PDepNetwork #9 exceeded the minimum rate for simulation interruption
Characteristic rate: 2.8647e-03 mol/m^3*s
SiH2SiH2(9) rate: 6.0111e-15 mol/m^3*s (2.098e-12)
PDepNetwork #9 leak rate: 1.4452e-05 mol/m^3*s (0.005045)
SiH4(1) conversion: 1.492e-08
Exploring isomer SiH3SiH(7) in pressure-dependent network #9
Generating thermodynamics for new species...
Generating kinetics for new reactions...
For reaction H(3) + [SiH2][SiH3](16) <=> SiH3SiH(7) Ea raised from -0.8 to 0 kJ/mol.
For reaction H(3) + [SiH2][SiH3](17) <=> SiH3SiH(7) Ea raised from -0.8 to 0 kJ/mol.
Updating 1 modified unimolecular reaction networks...
Warning: Statmech node <Entry index=-1 label="R!Hx0"> and all its parents have data=None
Warning: Statmech node <Entry index=-1 label="R!Hx0"> and all its parents have data=None
Warning: Maximum number of iterations reached when fitting spectral data for <Molecule "[SiH3][SiH3]">.
Warning: Statmech node <Entry index=-1 label="R!Hx0"> and all its parents have data=None
Warning: Statmech node <Entry index=-1 label="R!Hx1"> and all its parents have data=None
Warning: Statmech node <Entry index=-1 label="R!Hx0"> and all its parents have data=None
Warning: Statmech node <Entry index=-1 label="R!Hx1"> and all its parents have data=None
Warning: Statmech node <Entry index=-1 label="R!Hx0"> and all its parents have data=None
Warning: Statmech node <Entry index=-1 label="R!Hx0"> and all its parents have data=None
========================================================================
9 network information
---------------------
Isomers:
SiH3SiH(7) 288.191 kJ/mol
Reactant channels:
SiH4(1) + [SiH4](15) 282.988 kJ/mol
Product channels:
H(3) + [SiH2][SiH3](16) 684.481 kJ/mol
H(3) + [SiH2][SiH3](17) 684.48 kJ/mol
H2(5) + Si2H2(13) 433.015 kJ/mol
Path reactions:
SiH4(1) + [SiH4](15) <=> SiH3SiH(7) 288.191 kJ/mol
H(3) + [SiH2][SiH3](16) <=> SiH3SiH(7) 684.481 kJ/mol
H(3) + [SiH2][SiH3](17) <=> SiH3SiH(7) 684.48 kJ/mol
H2(5) + Si2H2(13) <=> SiH3SiH(7) 436.362 kJ/mol
========================================================================
Calculating densities of states for 9 network...
Using 531 grains from 282.99 to 1349.94 kJ/mol in steps of 2.01 kJ/mol to compute densities of states
Calculating phenomenological rate coefficients for H2(5) + Si2H2(13) <=> SiH3SiH(7)...
Using 250 grains from 282.99 to 785.08 kJ/mol in steps of 2.02 kJ/mol to compute the k(T,P) values at 302.47 K
Using 250 grains from 282.99 to 791.95 kJ/mol in steps of 2.04 kJ/mol to compute the k(T,P) values at 323.145 K
Using 252 grains from 282.99 to 808.08 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 369.86 K
Using 266 grains from 282.99 to 837.37 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 455.987 K
Using 290 grains from 282.99 to 887.58 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 609.649 K
Using 334 grains from 282.99 to 979.62 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 885.262 K
Using 409 grains from 282.99 to 1136.52 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1353.64 K
Using 495 grains from 282.99 to 1316.44 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1896.74 K
Summary of Model Enlargement
----------------------------
Added 0 new core species
Created 2 new edge species
[SiH2][SiH3](16)
[SiH2][SiH3](17)
Added 0 new core reactions
Created 4 new edge reactions
SiH4(1) + [SiH4](15) => SiH3SiH(7)
SiH4(1) + [SiH4](15) => H(3) + [SiH2][SiH3](16)
SiH4(1) + [SiH4](15) => H(3) + [SiH2][SiH3](17)
SiH4(1) + [SiH4](15) => H2(5) + Si2H2(13)
After model enlargement:
The model core has 10 species and 6 reactions
The model edge has 11 species and 30 reactions
Saving current model core to HTML file...
Saving current model edge to HTML file...
Saving current model core to Chemkin file...
Chemkin file contains 6 reactions.
Saving current model to verbose Chemkin file...
Chemkin file contains 6 reactions.
Saving current model core and edge to Chemkin file...
Chemkin file contains 36 reactions.
Saving current core and edge to verbose Chemkin file...
Chemkin file contains 36 reactions.
Updating RMG execution statistics...
Execution time (DD:HH:MM:SS): 00:00:00:10
Memory used: 155.65 MB
Conducting simulation of reaction system 1...
At time 6.9866e-02 s, species SiH3SiH(7) exceeded the minimum rate for moving to model core
Characteristic rate: 2.7073e-03 mol/m^3*s
SiH3SiH(7) rate: 2.7355e-06 mol/m^3*s (0.00101)
PDepNetwork #6 leak rate: 7.1539e-12 mol/m^3*s (2.642e-09)
SiH4(1) conversion: 0.09901
At time 4.6218e-01 s, species SiH3SiH(7) exceeded the minimum rate for simulation interruption
Characteristic rate: 1.5073e-03 mol/m^3*s
SiH3SiH(7) rate: 7.6638e-06 mol/m^3*s (0.005084)
PDepNetwork #6 leak rate: 2.2242e-12 mol/m^3*s (1.476e-09)
SiH4(1) conversion: 0.4983
Adding species SiH3SiH(7) to model core
Generating thermodynamics for new species...
Generating kinetics for new reactions...
For reaction SiH2(4) + SiH3SiH(7) <=> [SiH3][SiH2][SiH3](18) Ea raised from -1.9 to 0 kJ/mol.
For reaction SiH3SiH(7) + [SiH4](15) <=> [SiH3][SiH2][SiH3](19), Ea raised from -1.9 to 16.5 kJ/mol to match endothermicity of reaction.
For reaction SiH3SiH(7) + SiH3SiH(7) <=> [SiH3][SiH2][SiH2][SiH3](20) Ea raised from -38.1 to 0 kJ/mol.
Updating 1 modified unimolecular reaction networks...
========================================================================
11 network information
----------------------
Isomers:
SiH3SiH(7) 288.191 kJ/mol
Reactant channels:
SiH4(1) + [SiH4](15) 282.988 kJ/mol
Product channels:
H(3) + [SiH2][SiH3](16) 684.481 kJ/mol
H(3) + [SiH2][SiH3](17) 684.48 kJ/mol
H2(5) + Si2H2(13) 433.015 kJ/mol
Path reactions:
H(3) + [SiH2][SiH3](16) <=> SiH3SiH(7) 684.481 kJ/mol
H(3) + [SiH2][SiH3](17) <=> SiH3SiH(7) 684.48 kJ/mol
H2(5) + Si2H2(13) <=> SiH3SiH(7) 436.362 kJ/mol
SiH4(1) + [SiH4](15) <=> SiH3SiH(7) 288.191 kJ/mol
========================================================================
Calculating densities of states for 11 network...
Using 531 grains from 282.99 to 1349.94 kJ/mol in steps of 2.01 kJ/mol to compute densities of states
Calculating phenomenological rate coefficients for SiH4(1) + [SiH4](15) <=> SiH3SiH(7)...
Using 250 grains from 282.99 to 785.08 kJ/mol in steps of 2.02 kJ/mol to compute the k(T,P) values at 302.47 K
Using 250 grains from 282.99 to 791.95 kJ/mol in steps of 2.04 kJ/mol to compute the k(T,P) values at 323.145 K
Using 252 grains from 282.99 to 808.08 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 369.86 K
Using 266 grains from 282.99 to 837.37 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 455.987 K
Using 290 grains from 282.99 to 887.58 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 609.649 K
Using 334 grains from 282.99 to 979.62 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 885.262 K
Using 409 grains from 282.99 to 1136.52 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1353.64 K
Using 495 grains from 282.99 to 1316.44 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1896.74 K
Summary of Model Enlargement
----------------------------
Added 1 new core species
SiH3SiH(7)
Created 3 new edge species
[SiH3][SiH2][SiH3](18)
[SiH3][SiH2][SiH3](19)
[SiH3][SiH2][SiH2][SiH3](20)
Moved 2 reactions from edge to core
SiH3SiH(7) => SiH2(4) + SiH2(4)
SiH3SiH(7) <=> SiH4(1) + [SiH4](15)
Added 0 new core reactions
Created 5 new edge reactions
H(3) + SiH3SiH(7) <=> H2(5) + [SiH2][SiH3](16)
H(3) + SiH3SiH(7) <=> H2(5) + [SiH2][SiH3](17)
SiH3SiH(7) => H(3) + [SiH2][SiH3](16)
SiH3SiH(7) => H(3) + [SiH2][SiH3](17)
SiH3SiH(7) => H2(5) + Si2H2(13)
After model enlargement:
The model core has 11 species and 8 reactions
The model edge has 13 species and 33 reactions
Saving current model core to HTML file...
Saving current model edge to HTML file...
Saving current model core to Chemkin file...
Chemkin file contains 8 reactions.
Saving current model to verbose Chemkin file...
Chemkin file contains 8 reactions.
Saving current model core and edge to Chemkin file...
Chemkin file contains 41 reactions.
Saving current core and edge to verbose Chemkin file...
Chemkin file contains 41 reactions.
Updating RMG execution statistics...
Execution time (DD:HH:MM:SS): 00:00:00:11
Memory used: 151.68 MB
Conducting simulation of reaction system 1...
At time 4.2799e-02 s, species SiH2SiH2(9) exceeded the minimum rate for moving to model core
Characteristic rate: 2.8189e-03 mol/m^3*s
SiH2SiH2(9) rate: 3.1630e-06 mol/m^3*s (0.001122)
PDepNetwork #15 leak rate: 2.3591e-11 mol/m^3*s (8.369e-09)
SiH4(1) conversion: 0.06187
At time 2.1822e-01 s, species SiH2SiH2(9) exceeded the minimum rate for simulation interruption
Characteristic rate: 2.1695e-03 mol/m^3*s
SiH2SiH2(9) rate: 1.0934e-05 mol/m^3*s (0.00504)
PDepNetwork #15 leak rate: 3.6633e-10 mol/m^3*s (1.689e-07)
SiH4(1) conversion: 0.278
Adding species SiH2SiH2(9) to model core
Generating thermodynamics for new species...
Found thermo for [SiH]=[SiH2] in thermo library: siliconhydridelibrary
Generating kinetics for new reactions...
For reaction H(3) + [SiH]=[SiH2](21) <=> SiH2SiH2(9) Ea raised from -0.8 to 0 kJ/mol.
For reaction H2(5) + [SiH2]=[SiH2](22) <=> SiH2SiH2(9) Ea raised from -1.9 to 0 kJ/mol.
Updating 1 modified unimolecular reaction networks...
Warning: Statmech node <Entry index=-1 label="R!Hx0"> and all its parents have data=None
Warning: Statmech node <Entry index=-1 label="R!Hx0"> and all its parents have data=None
Warning: Statmech node <Entry index=-1 label="R!Hx0"> and all its parents have data=None
Warning: Statmech node <Entry index=-1 label="R!Hx1"> and all its parents have data=None
Warning: Statmech node <Entry index=-1 label="R!Hx0"> and all its parents have data=None
Warning: Statmech node <Entry index=-1 label="R!Hx0"> and all its parents have data=None
========================================================================
17 network information
----------------------
Isomers:
SiH2SiH2(9) 255.415 kJ/mol
Reactant channels:
Product channels:
H(3) + [SiH]=[SiH2](21) 595.785 kJ/mol
H2(5) + [SiH2]=[SiH2](22) 392.975 kJ/mol
Path reactions:
H(3) + [SiH]=[SiH2](21) <=> SiH2SiH2(9) 595.785 kJ/mol
H2(5) + [SiH2]=[SiH2](22) <=> SiH2SiH2(9) 392.975 kJ/mol
========================================================================
Calculating densities of states for 17 network...
Using 571 grains from 255.41 to 1262.98 kJ/mol in steps of 1.77 kJ/mol to compute densities of states
Calculating phenomenological rate coefficients for H2(5) + [SiH2]=[SiH2](22) <=> SiH2SiH2(9)...
Using 250 grains from 255.41 to 696.38 kJ/mol in steps of 1.77 kJ/mol to compute the k(T,P) values at 302.47 K
Using 250 grains from 255.41 to 703.26 kJ/mol in steps of 1.80 kJ/mol to compute the k(T,P) values at 323.145 K
Using 250 grains from 255.41 to 718.79 kJ/mol in steps of 1.86 kJ/mol to compute the k(T,P) values at 369.86 K
Using 250 grains from 255.41 to 747.44 kJ/mol in steps of 1.98 kJ/mol to compute the k(T,P) values at 455.987 K
Using 261 grains from 255.41 to 799.33 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 609.649 K
Using 305 grains from 255.41 to 891.38 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 885.262 K
Using 379 grains from 255.41 to 1046.19 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1353.64 K
Using 466 grains from 255.41 to 1228.19 kJ/mol in steps of 2.09 kJ/mol to compute the k(T,P) values at 1896.74 K
Summary of Model Enlargement
----------------------------
Added 1 new core species
SiH2SiH2(9)
Created 2 new edge species
[SiH]=[SiH2](21)
[SiH2]=[SiH2](22)
Moved 2 reactions from edge to core
SiH3SiH(7) <=> SiH2SiH2(9)
SiH2(4) + SiH2(4) <=> SiH2SiH2(9)
Added 0 new core reactions
Created 4 new edge reactions
SiH3(2) + SiH2SiH2(9) <=> SiH4(1) + [SiH]=[SiH2](21)
H(3) + SiH2SiH2(9) <=> H2(5) + [SiH]=[SiH2](21)
SiH2SiH2(9) => H(3) + [SiH]=[SiH2](21)
SiH2SiH2(9) => H2(5) + [SiH2]=[SiH2](22)
After model enlargement:
The model core has 12 species and 10 reactions
The model edge has 14 species and 35 reactions
Saving current model core to HTML file...
Saving current model edge to HTML file...
Saving current model core to Chemkin file...
Chemkin file contains 10 reactions.
Saving current model to verbose Chemkin file...
Chemkin file contains 10 reactions.
Saving current model core and edge to Chemkin file...
Chemkin file contains 45 reactions.
Saving current core and edge to verbose Chemkin file...
Chemkin file contains 45 reactions.
Updating RMG execution statistics...
Execution time (DD:HH:MM:SS): 00:00:00:12
Memory used: 151.81 MB
Conducting simulation of reaction system 1...
At time 1.0000e+00 s, reached target termination time.
SiH4(1) conversion: 0.7768
Saving current model core to HTML file...
Saving current model edge to HTML file...
Saving current model core to Chemkin file...
Chemkin file contains 10 reactions.
Saving current model to verbose Chemkin file...
Chemkin file contains 10 reactions.
Saving current model core and edge to Chemkin file...
Chemkin file contains 45 reactions.
Saving current core and edge to verbose Chemkin file...
Chemkin file contains 45 reactions.
Saving restart file...
Updating RMG execution statistics...
Execution time (DD:HH:MM:SS): 00:00:00:13
Memory used: 170.19 MB
Updating RMG execution statistics...
Execution time (DD:HH:MM:SS): 00:00:00:13
Memory used: 170.19 MB
MODEL GENERATION COMPLETED
The final model core has 12 species and 10 reactions
The final model edge has 14 species and 35 reactions
RMG execution terminated at Wed Jan 20 13:36:44 2016