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Revision 2.3 - (view) (download) (annotate) - [select for diffs]
Wed Mar 25 01:15:43 2015 UTC (5 years, 8 months 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) - [select for diffs]
Mon Jan 26 00:03:15 2015 UTC (5 years, 10 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

Revision 2.1 - (view) (download) (annotate) - [select for diffs]
Mon Sep 15 23:59:06 2014 UTC (6 years, 2 months ago) by gblanqu
Branch: MAIN
Changes since 2.0: +5 -5 lines
Diff to previous 2.0
Addition of low T in Chemkin version.
Fix name of N-C5H11 for low T.
Newer rate for C2H4 decomposition.

Revision 2.0 - (view) (download) (annotate) - [select for diffs]
Wed Sep 10 23:38:04 2014 UTC (6 years, 2 months ago) by gblanqu
Branch: MAIN
First import after the server crash

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