Aromatic Kinetic/Forbidden Groups for Intra_R_Add_Endo/Exo Reaction Families #229
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position of a phenyl side group that is 1,2 or 31,2 or 3 atoms away
…ted rates and for the the rates of the new aromatic-catalyzed 1,2-H shift pathway on this surface
Populated with training reactions from Mebel C6H5 + C4H4 PES.
step using Intra_R_Add_Exo_Scission family. No transition state was found.
…H5_C4H4_all_TST_rates library
… families to match reactions in Fulvene_H libray
for C10H11 library reactions.
from reacting resonant radicals, to prevent redundancy with Intra_H_Migration family.
Intra_Diels_alder_monocyclic reaction.
…tions on OH+phenylacetylene PES.
H in the para position, in the Intra_H_Mig family.
Similar to existing reaction family, 1,2_shiftS, this family describes a 1,2-methyl shift from one Carbon to another Carbon. Unlike 1,2_shiftS, however, it only allows methyl transfer, nothing else. New family is its own reverse. Added 4 training reactions from vinylCPD_H library.
value. Otherwise, RMG's current rate rule underpredicts the rate of the reverse dissociation reaction, which is the critical initiation step in CPD pyrolysis.
…ussions paper. This PES includes: phenyl + allene/propyne, benzyl + acetylene and 1-phenylallyl (major product of phenyl + propene and phenyl + allyl) isomerization.
and methyl-1,3-CPD.
and r_recombination families to match C10H9 surface from Mebel 2016 Faraday Discussion.
1,4_cyclic_birad_scission, intra_disprop, R_recombination, and 6_membered_central_C-C_shift to match reactions on C3H3 + C7H7 PES of 2012 Matsugi.
to a para-position on a benzene ring (and vice versa).
… training reactions on C6H4C2H+C2H2 PES from 2016 Mebel calculations.
…ring on phenyl+diacetylene adduct.
…H_shift_to_double_resonant_radical_CPD, H_shift_to_single_resonant_radical_linear, H_shift_to_double_resonant_radical_linear. Now the radical can be on any types of atoms (R!H)
Intra_R_Add_Exo_scission
Modified R5 to account for new groups in the child R5_DS
…in Fulvene_H libray
Intra_R_Add_Endo family to prevent redundancy with Intra_R_Add_Exo family.
Intra_Diels_Alder_Monocyclic family to prevent redundancy with Intra_R_Add_Exo and Endocyclic
from reacting resonant radicals, to prevent redundancy with Intra_R_Add_Exo/Endo family.
according to C10H11 kinetic library
according to vinylCPD_H kinetic library
a highly-strained ring-closure. Badly estimated kinetics and thermo for this reaction would cause RMG to divert flux to this reaction, instead of following the naphthalene-forming pathway.
…_Add_Exo family. If not forbidden, these reactions will divert flux from main indene and naphthalene-forming pathways in CPD pyrolysis.
Intra_R_Add_Exo family. If this reaction is not forbidden, the product will eventually form significant amounts of toluene.
strained self ring-closure in Intra_R_Add_Exo family. If this reaction is allowed it provides a major, spurious pathway to toluene.
From 2016 Mebel Faraday Discussions paper. This PES includes: phenyl + allene/propyne, benzyl + acetylene and 1-phenylallyl (major product of phenyl + propene and phenyl + allyl) isomerization.
to match 2016_Mebel_C10H9_highP library reactions.
…henylacetylene PES.
reactions on C6H4C2H+C2H2 PES from 2016 Mebel calculations.
in the Intra_2+2_cycloaddition_Cd family to both single and double bond on radicals
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Replaced by #271. |
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Includes the aromatic kinetic/forbidden groups in #207 only for the Intra_R_Add_Endo/Exo families. Since @mliu49 is likely going to supplement these families with a new Intra_R_Add_Polycyclic family, most of this PR will likely be obsolete soon, but I just wanted to have all of these commits organized somewhere in case they are of some use later.
This PR does not include any new training reactions. However, whenever @mliu49 decides how to deal with the Intra_R_Add families there are many relevant library reactions that should be added as training (all of the libraries in #222 and the five CPD libraries: C3, C10H11, Fulvene_H, naphthalene_H and vinylCPD_H).