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

RMG-database v2.1.3

• Long-distance interaction thermo corrections:

  • The gauche and int15 group files have been replaced by longDistanceInteraction_noncyclic
  • New corrections for cyclic ortho/meta/para interactions are now available in longDistanceInteraction_cyclic

• Changes:

  • Oa_R_Recombination family renamed to Birad_R_Recombination
  • More training reactions added for sulfur species in H_Abstraction
  • RMG-database tests have been moved to RMG-Py

RMG-database v2.1.2

• Nitrogen improvements:

  • Added ethylamine kinetics library
  • Updated group additivity values for nitrogen species
  • Added rate rules and training reactions for nitrogen species

• Additions:

  • New CO_Disproportionation family
  • Added CurranPentane kinetics and thermo libraries

• Fixes:

  • Corrected some rates in FFCM1(-) to use MultiArrhenius kinetics
  • Corrected a few adjlists in FFCM1(-)

RMG-database v2.1.1

• Additions:

  • More species added to FFCM1(-) thermo library

• Changes:

  • Improved handling of excited species in FFCM1(-) kinetics library
  • Replaced Klippenstein H2O2 kinetics and thermo libraries with BurkeH2O2inN2 and BurkeH2O2inArHe

• Fixes:

  • Corrected adjlists for some species in JetSurf2.0 kinetics and thermo libraries (also renamed from JetSurf0.2)
  • Correct multiplicities for [C] and [CH] in multiple libraries ([C] from 5 to 3, [CH] from 4 to 2)

RMG-database v2.1.0

This release adds lots of recent kinetics/thermo data and database tools.

• Several new kinetics libraries added

  • FFCM-1
  • JetSurF 0.2
  • Chernov_aromatic_only
  • Narayanaswamy_aromatic_only
  • 1989_Stewart_2CH3_to_C2H5_H
  • 2005_Senosiain_OH_C2H2
  • 2006_Joshi_OH_CO
  • C6H5_C4H4_Mebel
  • c-C5H5_CH3_Sharma

• Several new thermochemistry libraries added

  • FFCM-1
  • JetSurF 0.2
  • Chernov_aromatic_only
  • Narayanaswamy_aromatic_only

• Improved kinetics tree accessibility

  • adds database tests ensuring groups in the tree to be accessible
  • improves definitions of group structures in the kinetics trees to ensure accessibility

• New oxygenates thermo groups are added based Paraskeva et al.

• Improved database tools

  • convertKineticsLibraryToTrainingReactions.ipynb now can visualize groups of matched rate rules that training reactions hit
  • exportKineticsLibrarytoChemkin.py and importChemkinLibrary.py add more logging information on reaction sources

RMG-database v2.0.0

In conjunction with the release of RMG-Py v2.0.0, an updated package for the RMG-database has also been released.
This release brings some new additions and fixes:

• Polycyclic thermochemistry estimation improved:
  • polycyclic database reorganized and more entries added in systematic way (input.thermo.groups.polycyclic)
• Database entry accessibility tests:
  • Fixes existing inaccessible entries in solvation/statmech/thermo of RMG-database

RMG-database v.1.1.1

Merge pull request #119 from ReactionMechanismGenerator/fix_ipynb

update ipynb which uses generateThermoData

RMG-database v1.1.0

• New scripts in the form of ipython notebooks:

  • convertKineticsLibraryToTrainingReactions
  • fitPolycyclicThermoGroupsFromThermoLibrary

• Training reactions for reaction families

  • Intra_R_Add_Exocyclic
  • Intra_R_Add_Endocyclic
  • R_Addition_MultipleBond
  • intra_H_migration
  • H_shift_cyclopentadiene
  • R_Recombination

  derived from kinetics libraries

  • naphthalene_H
  • vinylCPD_H
  • C10H11
  • C3
  • Fulvene_H

• Update polycyclic groups in thermo database

• Give ranks to generic nodes (rank = 10 indicating very bad estimate) and aromatic nodes (rank = 1 so that RMG prioritizes it) so that they can be sorted in the thermo estimation algorithm in RMG-Py.

• Add Aromatic and Benzene groups to ring thermo groups with zero value to differentiate from non-aromatic monocyclics matching the generic Ring group.

• Diels_alder_addition: ban the benzyl radical isomers from reacting.

• Update reference for H_abstraction rule C/H3/Cs;O_rad/NonDeO entry

RMG-database v1.0.2

• New thermo group additivity values for oxitene, oxerene, oexpane, and furan ring groups
• Improvements to sulfur chemistry:
  • Restructuring of radical trees in the kinetics families SubstitutionS and intra_substitutionCS_cyclization
  • A reaction library for di-tert-butyl sulfide
• Improvements for the R_Addition_Multiple_Bond kinetics family through new rate rules for the addition of allyl radical to double bonds in ethene, propene, and butene-like compounds, based on CBS-QB3 estimates from K. Wang, S.M. Villano, A.M. Dean, "Reactions of allylic radicals that impact molecular weight growth kinetics", PCCP, 6255-6273 (2015).
• Several new thermodynamic and kinetics libraries for molecules associated with the pyrolysis of cyclopentadiene in the presence of ethene, based off of calculations from A.G. Vandeputte, S.S. Merchant, M.R. Djokic, K.M. Van Geem, G.B. Marin, W. H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene" (2016)