Updated kinetic libraries' comments

goldmanm · goldmanm · commit a00c52c32e5e · 2015-07-07T16:33:54.000-04:00
Updated information about the sources and people who developed
libraries.
diff --git a/input/kinetics/libraries/Dooley/C1/reactions.py b/input/kinetics/libraries/Dooley/C1/reactions.py
@@ -4,7 +4,8 @@
 name = "Dooley/C1"
 shortDesc = u""
 longDesc = u"""
-
+mechanism used in
+S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran, Int. J. Chem. Kinet. 42 (9) (2010) 527-549.
 """
 entry(
     index = 1,
diff --git a/input/kinetics/libraries/Dooley/methylformate/reactions.py b/input/kinetics/libraries/Dooley/methylformate/reactions.py
@@ -4,7 +4,8 @@
 name = "Dooley/methylformate"
 shortDesc = u""
 longDesc = u"""
-
+mechanism used in
+S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran, Int. J. Chem. Kinet. 42 (9) (2010) 527-549.
 """
 entry(
     index = 1,
diff --git a/input/kinetics/libraries/Dooley/methylformate_2/reactions.py b/input/kinetics/libraries/Dooley/methylformate_2/reactions.py
@@ -4,7 +4,8 @@
 name = "Dooley/methylformate_2"
 shortDesc = u""
 longDesc = u"""
-
+mechanism used in
+S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran, Int. J. Chem. Kinet. 42 (9) (2010) 527-549.
 """
 entry(
     index = 1,
diff --git a/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas/reactions.py b/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas/reactions.py
@@ -4,7 +4,8 @@
 name = "Dooley/methylformate_all_ARHEbathgas"
 shortDesc = u""
 longDesc = u"""
-
+mechanism used in
+S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran, Int. J. Chem. Kinet. 42 (9) (2010) 527-549.
 """
 entry(
     index = 1,
diff --git a/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas/reactions.py b/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas/reactions.py
@@ -4,7 +4,8 @@
 name = "Dooley/methylformate_all_N2bathgas"
 shortDesc = u""
 longDesc = u"""
-
+mechanism used in
+S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran, Int. J. Chem. Kinet. 42 (9) (2010) 527-549.
 """
 entry(
     index = 1,
diff --git a/input/kinetics/libraries/ERC-FoundationFuelv0.9/reactions.py b/input/kinetics/libraries/ERC-FoundationFuelv0.9/reactions.py
@@ -1,10 +1,10 @@
 #!/usr/bin/env python
 # encoding: utf-8
 
-name = ""
-shortDesc = u""
+name = "ERC-FoundationFuelv0.9"
+shortDesc = u"Small molecule combustion kinetics by ERC"
 longDesc = u"""
-
+Small molecule combustion kinetics created by Engine Research Center at University of Wisconsin.  
 """
 entry(
     index = 1,
diff --git a/input/kinetics/libraries/GRI-Mech3.0/reactions.py b/input/kinetics/libraries/GRI-Mech3.0/reactions.py
@@ -2,8 +2,20 @@
 # encoding: utf-8
 
 name = "GRI-Mech3.0"
-shortDesc = u""
+shortDesc = u"Natural Gas Combustion Mechanism (without NOx chemistry)"
 longDesc = u"""
+The thermodynamic and kinetic parameters in the GRI-Mech 3.0 mechanism have 
+been collectively estimated from literature search and then optimized to a set 
+of representative experimental targets. For this reason you should generally
+use GRI-Mech in its entirety, and generally should not tweak any of its
+parameter values.
+
+GRI-Mech is the result of collaborative research of the Gas Research Institute
+and carried out at The University of California at Berkeley, Stanford 
+University, The University of Texas at Austin, and SRI International.
+
+http://combustion.berkeley.edu/gri-mech/
+
 
 """
 entry(
diff --git a/input/kinetics/libraries/KlippensteinH2O2/reactions.py b/input/kinetics/libraries/KlippensteinH2O2/reactions.py
@@ -2,9 +2,16 @@
 # encoding: utf-8
 
 name = "KlippensteinH2O2"
-shortDesc = u""
+shortDesc = u"Library for H2 combustion by Klippenstein et al."
 longDesc = u"""
+Update to Li et al. by Burke, Chaos, Ju, Dryer, and Klippenstein in 2011.
 
+Models H2 combustion reactions
+
+Reference citation:
+M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein
+"Comprehensive H2/O2 Kinetic Model for High-Pressure Combustion,"
+Int. J. Chem. Kinet. (2011).
 """
 entry(
     index = 1,
diff --git a/input/kinetics/libraries/OxygenSingTrip/reactions.py b/input/kinetics/libraries/OxygenSingTrip/reactions.py
@@ -2,9 +2,9 @@
 # encoding: utf-8
 
 name = "OxygenSingTrip"
-shortDesc = u""
+shortDesc = u"reactions of singlet and triplet oxygen"
 longDesc = u"""
-
+Reactions of singlet and triplet oxygen. added based on the new adjacency list representation in 2014 by Connie
 """
 entry(
     index = 1,
diff --git a/input/kinetics/libraries/Sulfur/DMDS/reactions.py b/input/kinetics/libraries/Sulfur/DMDS/reactions.py
@@ -2,9 +2,9 @@
 # encoding: utf-8
 
 name = "Sulfur/DMDS"
-shortDesc = u""
+shortDesc = u"dimethyl disulfide library"
 longDesc = u"""
-
+Sulfur library originally created by Caleb in RMG-Java. No mention of source of kinetics in Java git commits.
 """
 entry(
     index = 1,
diff --git a/input/kinetics/libraries/Sulfur/DMS/reactions.py b/input/kinetics/libraries/Sulfur/DMS/reactions.py
@@ -2,9 +2,10 @@
 # encoding: utf-8
 
 name = "Sulfur/DMS"
-shortDesc = u""
+shortDesc = u"Dimethylsulfide library"
 longDesc = u"""
-
+Sulfur library originally created by Caleb in RMG-Java using partially Aaron Vandeputte's
+library for dimethyl sulfide
 """
 entry(
     index = 1,
diff --git a/input/kinetics/libraries/Sulfur/Hexanethial_nr/reactions.py b/input/kinetics/libraries/Sulfur/Hexanethial_nr/reactions.py
@@ -2,9 +2,11 @@
 # encoding: utf-8
 
 name = "Sulfur/Hexanethial_nr"
-shortDesc = u""
+shortDesc = u"seed mechanism for hexyl sulfide+hexadecane"
 longDesc = u"""
-
+This seed mechanism includes many of the desired products from
+hexyl sulfide + hexadecane, so that reactions involving water
+and termination reactions will be automatically generated by RMG.
 """
 #entry(
 #    index = 1,
diff --git a/input/kinetics/libraries/Sulfur/Sendt/reactions.py b/input/kinetics/libraries/Sulfur/Sendt/reactions.py
@@ -2,9 +2,9 @@
 # encoding: utf-8
 
 name = "Sulfur/Sendt"
-shortDesc = u""
+shortDesc = u"small sulfur molecule reactions"
 longDesc = u"""
-
+Created by Caleb for small sulfur molecule reactions by the work of Sendt et al.
 """
 entry(
     index = 1,
diff --git a/input/kinetics/libraries/Sulfur/Thial_Hydrolysis/reactions.py b/input/kinetics/libraries/Sulfur/Thial_Hydrolysis/reactions.py
@@ -2,9 +2,10 @@
 # encoding: utf-8
 
 name = "Sulfur/Thial_Hydrolysis"
-shortDesc = u""
+shortDesc = u"reactions from thial to CO2"
 longDesc = u"""
-
+calculated rate constants (by Caleb?) for the pathway
+from thioformaldehyde and thioacetaldehyde to COS and then CO2.
 """
 #entry(
 #    index = 1,
diff --git a/input/kinetics/libraries/combustion_core/version2/reactions.py b/input/kinetics/libraries/combustion_core/version2/reactions.py
@@ -4,7 +4,7 @@
 name = "combustion_core/version2"
 shortDesc = u""
 longDesc = u"""
-
+2nd version of core combustion mechanisms developed at Leeds University 
 """
 entry(
     index = 1,
diff --git a/input/kinetics/libraries/combustion_core/version3/reactions.py b/input/kinetics/libraries/combustion_core/version3/reactions.py
@@ -4,7 +4,7 @@
 name = "combustion_core/version3"
 shortDesc = u""
 longDesc = u"""
-
+3rd version of core combustion mechanisms developed at Leeds University
 """
 entry(
     index = 1,
diff --git a/input/kinetics/libraries/combustion_core/version4/reactions.py b/input/kinetics/libraries/combustion_core/version4/reactions.py
@@ -4,7 +4,7 @@
 name = "combustion_core/version4"
 shortDesc = u""
 longDesc = u"""
-
+4th version of core combustion mechanisms developed at Leeds University
 """
 entry(
     index = 1,
diff --git a/input/kinetics/libraries/combustion_core/version5/reactions.py b/input/kinetics/libraries/combustion_core/version5/reactions.py
@@ -4,7 +4,7 @@
 name = "combustion_core/version5"
 shortDesc = u""
 longDesc = u"""
-
+5th version of core combustion mechanisms developed at Leeds University
 """
 entry(
     index = 1,
diff --git a/input/thermo/libraries/CBS_QB3_1dHR.py b/input/thermo/libraries/CBS_QB3_1dHR.py
@@ -2,9 +2,22 @@
 # encoding: utf-8
 
 name = "CBS_QB3_1dHR"
-shortDesc = u""
+shortDesc = u"calculated thermo for butanol using CBS_QB3 with 1d hindered rotor"
 longDesc = u"""
+These calculations were done by MRH using CBS_QB3 with 1d hindered rotor
 
+
+The species thermochemistry was calculated using CanTherm.  The CBS-QB3 method
+was used to calculate the ZPE and optimized geometry.  The frequencies were
+calculated using DFT, using the B3LYP/CBSB7 basis set, and then scaled by 0.99
+as suggested by Petersson et al.  The 1-d separable hindered rotor
+approximation was used for all low-frequency internal rotor modes.
+Bond-additivity corrections were used to calculate the reported Hf298.
+
+Units of enthalpy are kcal mol-1.
+Units of entropy and heat capacity are cal mol-1 K-1.
+
+These likely appear in C. F. Goldsmith, W. H. Green, S. J. Klippenstein, J. Phys. Chem. A 116 (13) (2012) 3325-3346.
 """
 entry(
     index = 1,
diff --git a/input/thermo/libraries/CH.py b/input/thermo/libraries/CH.py
@@ -2,12 +2,14 @@
 # encoding: utf-8
 
 name = "CH"
-shortDesc = u""
+shortDesc = u"Yaws' Critical Property Data for C and H compounds"
 longDesc = u"""
 Yaws' Critical Property Data for Chemical Engineers and Chemists
 Table 30. Heat Capacity of Gas - Organic Compounds
 Table 38. Enthalpy of Formation of Gas - Organic Compounds
 Table 46. Entropy of Gas - Organic Compounds
+
+Contains molecules with only carbon and hydrogen
 """
 entry(
     index = 1,
diff --git a/input/thermo/libraries/CHN.py b/input/thermo/libraries/CHN.py
@@ -2,12 +2,14 @@
 # encoding: utf-8
 
 name = "CHN"
-shortDesc = u""
+shortDesc = u"Yaws' Critical Property Data for C, H and N compounds"
 longDesc = u"""
 Yaws' Critical Property Data for Chemical Engineers and Chemists
 Table 30. Heat Capacity of Gas - Organic Compounds
 Table 38. Enthalpy of Formation of Gas - Organic Compounds
 Table 46. Entropy of Gas - Organic Compounds
+
+Contains only compounds with carbon hydrogen and nitrogen
 """
 entry(
     index = -1,
diff --git a/input/thermo/libraries/CHO.py b/input/thermo/libraries/CHO.py
@@ -2,12 +2,14 @@
 # encoding: utf-8
 
 name = "CHO"
-shortDesc = u""
+shortDesc = u"Yaws' Critical Property Data for C H and O compounds"
 longDesc = u"""
 Yaws' Critical Property Data for Chemical Engineers and Chemists
 Table 30. Heat Capacity of Gas - Organic Compounds
 Table 38. Enthalpy of Formation of Gas - Organic Compounds
 Table 46. Entropy of Gas - Organic Compounds
+
+contains molecules only with carbon, hydrogen and oxygen
 """
 entry(
     index = 1,
diff --git a/input/thermo/libraries/CHON.py b/input/thermo/libraries/CHON.py
@@ -2,12 +2,14 @@
 # encoding: utf-8
 
 name = "CHON"
-shortDesc = u""
+shortDesc = u"Yaws' Critical Property Data for C and N compounds"
 longDesc = u"""
 Yaws' Critical Property Data for Chemical Engineers and Chemists
 Table 30. Heat Capacity of Gas - Organic Compounds
 Table 38. Enthalpy of Formation of Gas - Organic Compounds
 Table 46. Entropy of Gas - Organic Compounds
+
+Contains only molecules with only carbon, hydrogen, oxygen, and nitrogen compounds
 """
 entry(
     index = 1,
diff --git a/input/thermo/libraries/CN.py b/input/thermo/libraries/CN.py
@@ -2,12 +2,14 @@
 # encoding: utf-8
 
 name = "CN"
-shortDesc = u""
+shortDesc = u"Yaws' Critical Property Data for C and N compounds"
 longDesc = u"""
 Yaws' Critical Property Data for Chemical Engineers and Chemists
 Table 30. Heat Capacity of Gas - Organic Compounds
 Table 38. Enthalpy of Formation of Gas - Organic Compounds
 Table 46. Entropy of Gas - Organic Compounds
+
+Contains data for compounds with only carbon and nitrogen
 """
 entry(
     index = 1,
diff --git a/input/thermo/libraries/DFT_QCI_thermo.py b/input/thermo/libraries/DFT_QCI_thermo.py
@@ -4,7 +4,11 @@
 name = "DFT_QCI_thermo"
 shortDesc = u""
 longDesc = u"""
-
+Thermo added using DFT geometry and RQCI for energies and Cantherm to analyze the results.
+partially from 
+CF Goldsmith calculations
+additions from MR Harper from CFG
+dx.doi.org/10.1021/jp303819e
 """
 entry(
     index = 1,
diff --git a/input/thermo/libraries/GRI-Mech3.0-N.py b/input/thermo/libraries/GRI-Mech3.0-N.py
@@ -2,9 +2,19 @@
 # encoding: utf-8
 
 name = "GRI-Mech3.0-N"
-shortDesc = u""
+shortDesc = u"An optimized detailed reaction mechanism for natural gas combustion in flames and ignition."
 longDesc = u"""
+The thermodynamic and kinetic parameters in the GRI-Mech 3.0 mechanism have 
+been collectively estimated from literature search and then optimized to a set 
+of representative experimental targets. For this reason you should generally
+use GRI-Mech in its entirety, and generally should not tweak any of its
+parameter values.
 
+GRI-Mech is the result of collaborative research of the Gas Research Institute
+and carried out at The University of California at Berkeley, Stanford 
+University, The University of Texas at Austin, and SRI International.
+
+This method seems to use direct thermo data instead of NASA Polynomials (that GRI-Mech3.0 uses)
 """
 entry(
     index = 1,
diff --git a/input/thermo/libraries/KlippensteinH2O2.py b/input/thermo/libraries/KlippensteinH2O2.py
@@ -2,9 +2,16 @@
 # encoding: utf-8
 
 name = "KlippensteinH2O2"
-shortDesc = u""
+shortDesc = u"Library for H2 combustion by Klippenstein et al."
 longDesc = u"""
+Update to Li et al. by Burke, Chaos, Ju, Dryer, and Klippenstein in 2011.
 
+Models H2 combustion reactions
+
+Reference citation:
+M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein
+"Comprehensive H2/O2 Kinetic Model for High-Pressure Combustion,"
+Int. J. Chem. Kinet. (2011).
 """
 entry(
     index = 1,
diff --git a/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py b/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py
@@ -4,7 +4,7 @@
 name = "thermo_DFT_CCSDTF12_BAC"
 shortDesc = u""
 longDesc = u"""
-
+work done by B. Buesser using DFT and CCSDTF12 using or deriving bond additvity corrections
 """
 entry(
     index = 3,
