Releases: ReactionMechanismGenerator/RMG-database
Releases · ReactionMechanismGenerator/RMG-database
RMG-database v3.0.0
Thermochemistry
- Add new models for chemprop estimator to replace dde models #351
- Revamp GAVs for oxygenated sulfur species #360
- Add polycyclic GAVs for various strained molecules #333
Kinetics
- New automatically generated tree for R_Recombination #334, #369
- Refine root template for 1,2_NH3_elimination #350
- New DMSOxy kinetics family #360
- Add DMS related training reactions to H_abstraction #360
Bug fixes
- Fix drawing for 2+2_cycloaddition_Cd #345
- Fix incorrect SMILES in solute database #348
- Fix incorrect adjacency list for HON in kinetics libraries #350
- Fix typo in solvent parameters #357
Miscellaneous
- Update scripts and IPython notebooks for Python 3 #364
RMG-database v2.4.0
- Heterogeneous catalysis!
- RMG-cat fork has been merged #309
- New kinetics families
- Surface_Adsorption_Single
- Surface_Adsorption_vdW
- Surface_Adsorption_Dissociative
- Surface_Dissociation
- Surface_Abstraction
- Surface_Adsorption_Double
- Surface_Dissociation_vdW
- Surface_Adsorption_Bidentate
- Surface_Bidentate_Dissociation
- Surface_Recombination (deprecated, use Surface_Dissociation instead)
- New thermo group types
- adsorptionNi
- adsorptionPt
- New thermo libraries
- surfaceThermoNi
- surfaceThermoPt
- New kinetics families
- New kinetics libraries
- HydrazinePDep #326
- New transport libraries
- OneDMinN2 #326
- Kinetics training reaction additions
- Kinetics library additions
- Thermo library additions
- Thermo group additions
- ring, polycyclic, radical #258
- Changes
- [adjlist] kinetics/libraries/Klippenstein_Glarborg2016 #308
- [labels] thermo/libraries/CBS_QB3_1dHR, Narayanaswamy #306
- [units] kinetics/libraries/Sulfur/GlarborgMarhsall, Nitrogen_Dean_and_Bozzelli, primaryNitrogenLibrary, primarySulfurLibrary #311
- [units] R_Addition_MultipleBond/training, R_Recombination/training #312
- [adjlist] kinetics/libraries/GRI-Mech3.0-N #313
- [adjlist] thermo/libraries/GRI-Mech3.0-N, GRI-Mech3.0 #313
- [rates] Disproportionation/training, R_Addition_MultipleBond/training #326
- [labels] kinetics/libraries/NOx2018 #326
- [labels, attributes] kinetics/libraries/Nitrogen_Dean_and_Bozelli #326
- [labels] kinetics/librariesNitrogen_Glarbog_Gimenez_et_al, Nitrogen_Glarborg_Zhang_et_al #326
- [labels, adjlist] thermo/libraries/BurcatNS #326
- [labels] thermo/libraries/NOx2018, NitrogenCurran #326
- [labels] transport/libraries/NOx2018 #326
- [adjlist] Intra_R_Add_Endocyclic/training #332
- [value] thermo/groups/ring/12dioxetane #327
- [adjlist] thermo/libraries/GRI-Mech3.0 #336
- [value] thermo/libraries/primaryThermoLibrary #338
RMG-database v2.3.0
-
Kinetics rules to training reactions
- All kinetics rules have been converted into training reactions by converting
each group to the smallest molecule that matches it - Training reactions are preferred over rules because they correspond to a
specific reaction and are therefore easier to update - This conversion is in anticipation of upcoming changes to trees in kinetics families
- All kinetics rules have been converted into training reactions by converting
-
Additions:
- R_Addition_MultipleBond training reactions
- intra_NO2_ONO_conversion training reactions
- SABIC_aromatics thermo library (CBS-QB3, RRHO)
- McGowan volumes for noble gases
- More entries added to Lai_Hexylbenzene libraries
- Architecture and weights for neural network thermo estimator
RMG-database v2.2.0
-
Additions:
- New Intra_R_Add_Exo_Scission reaction family
- New 1,2_ShiftC reaction family
- New reaction families for peroxide chemistry in liquid systems
- Korcek_step1_cat
- Bimolec_Hydroperoxide_Decomposition
- Peroxyl_Termination
- Peroxyl_Disproportionation
- Baeyer-Villiger_step1_cat
- Baeyer-Villiger_step2
- Baeyer-Villiger_step2_cat
- Numerous new training reactions added to many families
-
Changes:
- New tree structure for Intra_R_Add_Endocyclic with consideration for cyclic species
- Multiple bond on ring is no longer allowed in Intra_R_Add_Exocyclic and should react in Intra_R_Add_Endocyclic instead
- Entry ranks rescaled to new 0-11 ranking system
- Global forbidden structures has been cleaned up, leading to significant performance improvement
-
Fixes:
- Corrected shape indices in NOx2018 transport library
- Removed or corrected some kinetics entries based on collision limit check
RMG-database v2.1.9
-
Chlorine:
- New Chlorinated_Hydrocarbons thermo library
- Added group additivity values and long distance corrections for chlorinated species
- Added chlorine groups and training reactions to H_Abstraction
-
Additions:
- New NOx2018 kinetics, thermo, and transport libraries
- New N-S_interactions kinetics library
- New SulfurHaynes thermo library
- Added species to SOxNOx thermo library from quantum calculations
-
Other changes:
- Renamed NOx and SOx kinetics libraries to PrimaryNitrogenLibrary and PrimarySulfurLibrary
- S2O2, SOO2, SO2O2, and N2SH were globally forbidden due to inability to optimize geometries
-
Fixes:
- Corrected some A-factor units in Nitrogen_Dean_and_Bozzelli kinetics library
RMG-database v2.1.8
- Changes:
- Corrected name of JetSurf2.0 kinetics and thermo libraries to JetSurf1.0
- Added actual JetSurf2.0 kinetics and thermo libraries
- Updated thermo groups for near-aromatic radicals, including radical and polycyclic corrections
RMG-database v2.1.7
-
Charged atom types:
- Update adjlists with new atom types across the entire database
- Added sulfur groups to all relevant kinetics families
- New thermo group additivity values for sulfur/oxygen species
-
Additions:
- Benzene bonds can now react in in R_Addition_MultipleBond
- Many new training reactions and groups added in R_Addition_MultipleBond
- New Singlet_Val6_to_triplet kinetics family
- New Sulfur GlarborgBozzelli kinetics and thermo libraries
- New Sulfur GlarborgMarshall kinetics and thermo libraries
- New Sulfur GlarborgH2S kinetics and thermo libraries
- New Sulfur GlarborgNS kinetics and thermo libraries
- New NOx and NOx/LowT kinetics libraries
- New SOx kinetics library
- New BurcatNS thermo library
- New SOxNOx thermo library
- New 2+2_cycloaddition_CS kinetics family
- New Cyclic_Thioether_Formation kinetics family
- New Lai_Hexylbenzene kinetics and thermo libraries
-
Changes:
- 1,2-Birad_to_alkene family is now irreversible
- OxygenSingTrip kinetics library removed (replaced by Singlet_Val6_to_triplet family)
- Ozone is no longer forbidden
-
Fixes:
- Corrected adjlist for phenyl radical in JetSurf2.0 and USC-Mech-ii
- Some singlet thermo groups relocated from radical.py to group.py
RMG-database v2.1.6
-
Additions:
- New training reactions added for [NH2] related H_Abstractions
- 14 new kinetics libraries related to aromatics formation (see RMG-database #222 for details)
-
Other changes:
- Removed some global forbidden groups which are no longer needed
- Forbid CO and CS biradicals
- Updated lone_electron_pair_bond family and removed from recommended list
-
Fixes:
- Fixed unit errors in some H_Abstraction and R_Addition_MultipleBond depositories
RMG-database v2.1.5
-
Additions:
- New thermo groups added for species relevant in cyclopentadiene and natural gas pyrolysis
- Added C2H4+O_Klipp2017 kinetics library
-
Fixes:
- Prevent charged carbenes from reacting in Singlet_Carbene_Intra_Disproportionation
- Updated H_Abstraction rates in ethylamine library and corresponding training reactions
RMG-database v2.1.4
-
New kinetics families for propargyl recombination route to benzene:
- Singlet_Carbene_Intra_Disproportionation
- Intra_5_membered_conjugated_C=C_C=C_addition
- Intra_Diels_alder_monocyclic
- Concerted_Intra_Diels_alder_monocyclic_1,2_shift
- Intra_2+2_cycloaddition_Cd
- Cyclopentadiene_scission
- 6_membered_central_C-C_shift
-
Renamed kinetics families:
- Intra_Diels_Alder --> Intra_Retro_Diels_alder_bicyclic
- H_shift_cyclopentadiene --> Intra_ene_reaction
-
Other additions:
- Klippenstein_Glarborg2016 kinetics and thermo libraries
- Group additivity values added for singlet carbenes, which are no longer forbidden