Log of /CaltechMech.mech
Parent Directory
| Revision Log
Revision
2.3 -
(
view)
(
download)
(
annotate)
-
[select for diffs]
Wed Mar 25 01:15:43 2015 UTC
(9 years, 1 month ago)
by
gblanqu
Branch:
MAIN
CVS Tags:
HEAD
Changes since
2.2: +305 -312 lines
Diff to
previous 2.2
Reactions
-C2H5+OH: reaction removed
-A1CHO+H: CH2O displacement reaction added
Rates/products
-CH3+O: products and rates updated
-CH3+OH: rates updated
-C2H4+CH3: rate corrected
-C4H4+CH3: rate revised based on C2H4
-C4H6+CH3: rate revised based on C2H4
-DC4H6+X: rates/reactions revised based on C3H6
-OC6H11OOH decomp: products fixed
-A1OH+X: rates revised from revised CH3OH
-A1CH2O decomp: HPL rate replaced by 1atm rate
-HOA1CH3+X: rates revised from revised CH3OH
-A2CH2O decomp: rate revised from revised A1CH2O
Revised CH3OH submodel
-whole CH3OH PES revised (products and rates)
-CH3O+O2: updated rate
-CH2OH+O2: updated rate
-CH3OH+H/OH/CH3/O2/HO2: updated rates
Revised/simplified C3H4/C3H5 submodel
-reactions re-ordered
-AC3H4+CH3: rate updated because of C2H4+CH3
-C3H4+C2H: reactions removed
-C6H10/C6H9 species/reactions removed
-AC3H5+O: rates and products updated
-AC3H5+OH/HCO/HO2: reactions removed
-TC3H5+R: reactions added/revised based on C2H3/C2H5
-SC3H5+R: reactions added/revised based on C2H3
-C3H6 decomp: rates and products updated
-C3H6+H/CH3: rates revised based on smaller HC
-C3H6+OH: rates revised from newer litt.
Revision
2.2 -
(
view)
(
download)
(
annotate)
-
[selected]
Mon Jan 26 00:03:15 2015 UTC
(9 years, 3 months ago)
by
gblanqu
Branch:
MAIN
Changes since
2.1: +522 -428 lines
Diff to
previous 2.1
Chemistry submodels
- Completely revised CH* and OH* chemistry. Better validated with C1 and C2 chemistry.
- C4H2 (mostly) reverted back to Hidaka. Still requires a lot of work/improvements.
- Completely revised C4H6 chemistry. Added two isomers (S-C4H6/D-C4H6) as in Laskin/Wang. Inclusion of recent data. Certain reactions revised based on C3Hx chemistry.
Reactions
- CH2O/CH3O decomposiiton moved around
- HCCO+O: systems revised
- C2H3+O2: revised rates/products with multiple (and consistent) recent exp data
- CH3CHO: completely revised based on CH2O and using recent QC results
- C2H2+CH: added reaction
- C4H8+H: reactions added from exp data
- A1C2H4+CH3O2: removed.
Rates
- T-CH2+H->CH3 : Ai reduced to collision limit
- CH2O decomposition revised to enforce experimental k at 1atm
- CH2O+H/OH: revised with exp data
- CH2O+CH: reduced to collision limit
- C2H2+H: typo for low P rate (missing third body efficiency)
- C2H4+M: typo for low P rate (missing third body efficiency)
- C2H4+H: typo for low P rate (missing third body efficiency)
- C2H4+H: revised with more recent (and more complete) exp data
- C3H2O+X: revised based on CH3CHO
- A-C3H4+CH3: revised based on C2H4+CH3
- C2H3CHO+X: revised based on CH3CHO
- C3H6+CH3: revised based on C2H4+CH3
- CnH2n decomp revised from exp data
- A1CHO+X: revised using CH3CHO
- A1C2H4+O2: revised with recent data
- A1CH3CHO+X: revised from CH3CHO
- A1CHOCHO+X: revised from CH3CHO
- A2CHO+X: revised from CH3CHO
Products
- HCCO+OH: products changed to ensure chain propagation
- C2H3+O: direct decomposition after collision
- C3H2+O: direct decomposition after collision
- A-C3H4+O: revised products based on recent exp data. Now, it is chain breaking.
- P-C3H4+O: revised products (and rates) based on recent exp data.
- C3H6+O: revised products (and rates) based on recent exp data.
- A1C2H2+O2: revised based on C2H3+O2
This form allows you to request diffs between any two revisions of this file.
For each of the two "sides" of the diff,
select a symbolic revision name using the selection box, or choose
'Use Text Field' and enter a numeric revision.