From c98fec22e851b92e9050a53ca0b828c81aed108e Mon Sep 17 00:00:00 2001 From: Ingmar Schoegl Date: Wed, 25 May 2022 18:41:54 -0500 Subject: [PATCH] [Input] Remove deprecated silane.yaml --- data/silane.yaml | 247 ----------------------------------------------- 1 file changed, 247 deletions(-) delete mode 100644 data/silane.yaml diff --git a/data/silane.yaml b/data/silane.yaml deleted file mode 100644 index 240101278..000000000 --- a/data/silane.yaml +++ /dev/null @@ -1,247 +0,0 @@ -description: |- - Source unknown. Data originially added by Dave Goodwin in an early - version of Cantera. - -generator: ck2yaml -input-files: [silane.inp] -cantera-version: 2.5.0 -date: Wed, 11 Dec 2019 16:59:04 -0500 - -units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} - -phases: -- name: gas - thermo: ideal-gas - elements: [Si, H, He] - species: [H2, H, HE, SIH4, SI, SIH, SIH2, SIH3, H3SISIH, SI2H6, H2SISIH2, - SI3H8, SI2, SI3] - kinetics: gas - state: {T: 300.0, P: 1 atm} - deprecated: >- - The input file 'silane.yaml' is deprecated and will be removed after Cantera 2.6. - The source of the data is unknown, and the NASA polynomials for several species - contain discontinuities. - -species: -- name: H2 - composition: {H: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, - -917.935173, 0.683010238] - - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, - -950.158922, -3.20502331] - note: TPIS78 -- name: H - composition: {H: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, - 2.54736599e+04, -0.446682853] - - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, - 2.54736599e+04, -0.446682914] - note: L7/88 -- name: HE - composition: {He: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.9153488] - - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.9153489] - note: '120186' -- name: SIH4 - composition: {Si: 1, H: 4} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 2000.0] - data: - - [1.4516404, 0.013987363, -4.2345639e-06, -2.3606142e-09, 1.3712089e-12, - 3113.4105, 12.321855] - - [0.7935938, 0.017671899, -1.1398009e-05, 3.5992604e-09, -4.5241571e-13, - 3198.2127, 15.242257] - note: '90784' -- name: SI - composition: {Si: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.1793537, -2.7646992e-03, 4.4784038e-06, -3.2833177e-09, 9.1213631e-13, - 5.3339032e+04, 2.7273204] - - [2.6506014, -3.5763852e-04, 2.9592293e-07, -7.2804829e-11, 5.7963329e-15, - 5.3437054e+04, 5.2204057] - note: J3/67 -- name: SIH - composition: {Si: 1, H: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 2000.0] - data: - - [3.83601, -2.702657e-03, 6.84907e-06, -5.424184e-09, 1.472131e-12, - 4.507593e+04, 0.9350778] - - [3.11043, 1.094946e-03, 2.898629e-08, -2.745104e-10, 7.051799e-14, - 4.516898e+04, 4.193487] - note: '121986' -- name: SIH2 - composition: {Si: 1, H: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 3000.0] - data: - - [3.475092, 2.139338e-03, 7.672306e-07, 5.217668e-10, -9.898824e-13, - 3.147397e+04, 4.436585] - - [4.14239, 2.150191e-03, -2.19073e-07, -2.073725e-10, 4.741018e-14, - 3.110484e+04, 0.2930745] - note: '42489' -- name: SIH3 - composition: {Si: 1, H: 3} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 3000.0] - data: - - [2.946733, 6.466764e-03, 5.991653e-07, -2.218413e-09, 3.05267e-13, - 2.270173e+04, 7.347948] - - [5.015906, 3.73275e-03, -3.609053e-07, -3.729193e-10, 8.46849e-14, - 2.190233e+04, -4.291368] - note: '42489' -- name: H3SISIH - composition: {H: 4, Si: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1500.0, 4000.0] - data: - - [3.698707, 0.0187018, -1.430704e-05, 6.005836e-09, -1.116293e-12, - 3.590825e+04, 8.825191] - - [11.27202, 2.538145e-03, -2.998472e-07, -9.465367e-11, 1.855053e-14, - 3.297169e+04, -32.64598] - note: '111191' -- name: SI2H6 - composition: {Si: 2, H: 6} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 2000.0] - data: - - [0.67347983, 0.040931531, -4.4841255e-05, 2.9952232e-08, -8.9010854e-12, - 7932.7875, 18.627403] - - [3.4074936, 0.027206479, -1.7713204e-05, 5.6391177e-09, -7.1378682e-13, - 7532.1842, 6.1321754] - note: '90784' -- name: H2SISIH2 - composition: {Si: 2, H: 4} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 3000.0] - data: - - [5.133186, 0.01252855, -4.620421e-07, -6.606075e-09, 2.864345e-12, - 2.956915e+04, 0.7605133] - - [8.986817, 5.405047e-03, -5.214022e-07, -5.313742e-10, 1.188727e-13, - 2.832748e+04, -20.04478] - note: '42489' -- name: SI3H8 - composition: {Si: 3, H: 8} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 2000.0] - data: - - [0.77196846, 0.06344274, -7.6726109e-05, 5.4543715e-08, -1.6611729e-11, - 1.2071263e+04, 21.532507] - - [6.0933341, 0.036580112, -2.3892361e-05, 7.6271932e-09, -9.6769384e-13, - 1.1297205e+04, -2.7475654] - note: '90784' -- name: SI2 - composition: {Si: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 2000.0] - data: - - [2.9671976, 6.3119558e-03, -1.097079e-05, 8.927868e-09, -2.7873689e-12, - 6.9870738e+04, 9.2789503] - - [4.1446779, 6.5234677e-04, -5.010852e-07, 1.8062843e-10, -2.5161111e-14, - 6.9694707e+04, 3.8627366] - note: '90784' -- name: SI3 - composition: {Si: 3} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [4.5979129, 0.010715274, -1.6100422e-05, 1.0969207e-08, -2.7832875e-12, - 7.4766324e+04, 3.4421671] - - [7.421336, -1.1709948e-04, 8.9820775e-08, 7.1935964e-12, -2.5670837e-15, - 7.4146699e+04, -10.365274] - note: J3/67 - -reactions: -- equation: SIH4 + H <=> SIH3 + H2 # Reaction 1 - rate-constant: {A: 7.8e+14, b: 0.0, Ea: 2260.0} - note: Roth -- equation: SIH4 + M <=> SIH3 + H + M # Reaction 2 - type: three-body - rate-constant: {A: 3.91e+15, b: 0.0, Ea: 8.9356e+04} - note: 94TAK/MOM tst calc -- equation: SIH3 + H <=> SIH2 + H2 # Reaction 3 - rate-constant: {A: 7.8e+14, b: 0.0, Ea: 2260.0} - note: assume same as SIH4 -- equation: SI + SI + M <=> SI2 + M # Reaction 4 - type: three-body - rate-constant: {A: 2.47e+16, b: 0.0, Ea: 1178.0} - note: 90MAR/RAF -- equation: SIH4 + SIH2 <=> H3SISIH + H2 # Reaction 5 - rate-constant: {A: 1.3e+13, b: 0.0, Ea: 0.0} - note: R8 -- equation: SIH + H2 <=> SIH2 + H # Reaction 6 - rate-constant: {A: 4.8e+14, b: 0.0, Ea: 23.64} - note: R11 -- equation: SIH + SIH4 <=> H3SISIH + H # Reaction 7 - rate-constant: {A: 1.6e+14, b: 0.0, Ea: 0.0} - note: R12 -- equation: SI + H2 <=> SIH + H # Reaction 8 - rate-constant: {A: 1.5e+15, b: 0.0, Ea: 31.8} - note: R13 -- equation: SIH4 (+M) <=> SIH2 + H2 (+M) # Reaction 9 - type: falloff - low-P-rate-constant: {A: 5.214e+29, b: -3.545, Ea: 5.755e+04} - high-P-rate-constant: {A: 3.119e+09, b: 1.669, Ea: 5.471e+04} - Troe: {A: -0.4984, T3: 888.3, T1: 209.4, T2: 2760.0} - efficiencies: {SIH4: 4.0, SI2H6: 4.0} - note: R1 -- equation: H3SISIH (+M) <=> H2SISIH2 (+M) # Reaction 10 - type: falloff - low-P-rate-constant: {A: 1.099e+33, b: -5.765, Ea: 9152.0} - high-P-rate-constant: {A: 2.54e+13, b: -0.2239, Ea: 5381.0} - Troe: {A: -0.4202, T3: 214.5, T1: 103.0, T2: 136.3} - efficiencies: {SIH4: 4.0, SI2H6: 4.0} - note: |- - HF(SiH2)=64.3, anh_inc.16b, beta(Ar,300) = 0.25 fit from 300 to 1200K - A6 -- equation: SI3H8 (+M) <=> SIH4 + H3SISIH (+M) # Reaction 11 - type: falloff - low-P-rate-constant: {A: 4.36e+76, b: -17.26, Ea: 5.9303e+04} - high-P-rate-constant: {A: 3.73e+12, b: 0.992, Ea: 5.085e+04} - Troe: {A: 0.4157, T3: 365.3, T1: 3102.0, T2: 9.724} - efficiencies: {SIH4: 4.0, SI2H6: 4.0} - note: RRKM fits 3/18/93 by MEC -- equation: SI3H8 (+M) <=> SIH2 + SI2H6 (+M) # Reaction 12 - type: falloff - low-P-rate-constant: {A: 1.73e+69, b: -15.07, Ea: 6.0491e+04} - high-P-rate-constant: {A: 6.97e+12, b: 0.9691, Ea: 5.2677e+04} - Troe: {A: -3.47e-05, T3: 442.0, T1: 2412.0, T2: 128.3} - efficiencies: {SIH4: 4.0, SI2H6: 4.0} -- equation: SI2H6 (+M) <=> H2 + H3SISIH (+M) # Reaction 13 - type: falloff - low-P-rate-constant: {A: 1.945e+44, b: -7.772, Ea: 5.9023e+04} - high-P-rate-constant: {A: 9.086e+09, b: 1.834, Ea: 5.4197e+04} - Troe: {A: -0.1224, T3: 793.3, T1: 2400.0, T2: 11.39} - efficiencies: {SIH4: 4.0, SI2H6: 4.0} -- equation: SI2H6 (+M) <=> SIH4 + SIH2 (+M) # Reaction 14 - type: falloff - low-P-rate-constant: {A: 5.09e+53, b: -10.37, Ea: 5.6034e+04} - high-P-rate-constant: {A: 1.81e+10, b: 1.747, Ea: 5.0203e+04} - Troe: {A: 4.375e-05, T3: 438.5, T1: 2726.0, T2: 438.2} - efficiencies: {SIH4: 4.0, SI2H6: 4.0} - note: A3