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manuscript_plan.txt
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Plan for Jan 18th Transcript (co-author with Sevy??):
******** 2-BTP optimization:
- old model: David's 2-BTP
- Flaws:
* no pressure dependence
* couldn't even get methane with 0% 2-BTP correct
* didn't match experimental data at all across all volume fractions of 2-BTP
- "improved" model: 2-BTP with BROH in core (204 species)
- Model stats:
* 204 species
* 146 unique species reactions compared to NIST
* 321 common reactions between NIST and RMG, reactions belonging to the new halogen chemistry families were:
- 2 F-abstractions
- 5 Br-abstractions
- 1 halocarbene_recombination
* 1777 total reactions, 1453 unique reactions compared to NIST:
of the unique reactions in RMG, reactions belonging to the new halogen chemistry families were:
- 9 F-Abstraction
- 10 Br-Abstractions
- 1 XY_Addition_MultipleBond
- sensitivity analysis:
* have for both NIST and RMG with BROH in core
-
- Improvements:
* pressure dependence
* significantly closer to experimental
-To Work on/Future Work:
* doesn't match as well as the NIST model
* NIST model stats:
- 188 species
- 130 unique species
- 1591 total reactions
- 1274 unique reactions
- using Sevy's match_reaction_templates script:
* counted 1591 reactions in the mechanism
* Correct: 0 (because none were previously classified)
* Incorrect: 850 (because none were previously classified)
* Missing: 628 (these do not match an RMG template)
* ask Sevy what happened to rest of reactions? 850 + 628 = 1478 != 1591
1,2_Insertion_CO 1
1,3_sigmatropic_rearrangement 1
Birad_R_Recombination 4
Br_Abstraction 30
BR2 + H <=> BR + HBR
CH3BR + H <=> CH3 + HBR
BR2 + CH3 <=> BR + CH3BR
C2H3BR + H <=> C2H3 + HBR
BR2 + C2H3 <=> BR + C2H3BR
C2H5BR + H <=> C2H5 + HBR
BR2 + C2H5 <=> BR + C2H5BR
CF3BR + H <=> CF3 + HBR
BR2 + CF3 <=> BR + CF3BR
CF3BR + CH3 <=> CF3 + CH3BR
BR2 + O <=> BR + BRO
CF3BR + O <=> BRO + CF3
CH3BR + O <=> BRO + CH3
BRO + H <=> HBR + O
CH3BR + OH <=> BROH + CH3
BR2 + OH <=> BR + BROH
BROH + H <=> HBR + OH
BROH + O <=> BRO + OH
BR + CH2BR <=> BR2 + CH2
CH2 + HBR <=> CH2BR + H
CF3BR + OH <=> BROH + CF3
C2H3BR + OH <=> BROH + C2H3
C2H5BR + OH <=> BROH + C2H5
C2H5BR + CH3 <=> C2H5 + CH3BR
C2H3BR + CH3 <=> C2H3 + CH3BR
C2H5BR + CF3 <=> C2H5 + CF3BR
C2H3BR + CF3 <=> C2H3 + CF3BR
C2H5BR + O <=> BRO + C2H5
BTP + H <=> CF3CCH2 + HBR
BTP + CF3 <=> CF3BR + CF3CCH2
CO_Disproportionation 27
Disproportionation 119
Disproportionation-Y 14
F_Abstraction 15
*unlike RMG, no F-abstraction reactions with brominated species
CH3F + H <=> CH3 + HF
CH2F2 + H <=> CH2F + HF
CHF3 + H <=> CHF2 + HF
CF4 + H <=> CF3 + HF
CF2:O + H <=> CF:O + HF
CF3-CF3 + H <=> CF3-CF2 + HF
CF3COF + H <=> CF3CO + HF
CF3 + CF3COF <=> CF3CO + CF4
CF3-CF2 + CF3COF <=> CF3-CF3 + CF3CO
CF3 + CF3-CF3 <=> CF3-CF2 + CF4
CF4 + CH3 <=> CF3 + CH3F
F2 + H <=> F + HF
CF3 + F2 <=> CF4 + F
CH3 + F2 <=> CH3F + F
CF:O + F2 <=> CF2:O + F
H_Abstraction 495
R_Addition_COm 1
R_Addition_MultipleBond 45
R_Recombination 88
Substitution_O 3
XY_Addition_MultipleBond 1
CF3CCH + HBR <=> BTP
intra_H_migration 6
* had to add BROH in core, wouldn't have known this if not for the NIST model. RMG can't predict on it own
- still on fence about focusing on this: improved model from RMG v. RMG improvements?)
#################################################################################################
Possible things to do:
- RMG w/ BROH in core: no difference in flamespeeds between 137 species and 204 species. Maybe rerun and use smaller model instead? Make sure to stop at 137 to get chem_annotated.inp
Doing:
- rerunning flamespeed with reaction 777 removed from BROH in core
- rerunning subtract sensitivity with reaction 777 from BROH in core