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yaml2ck converting format error with third body reaction #1415

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knkwon1 opened this issue Dec 11, 2022 · 1 comment · Fixed by #1420
Closed

yaml2ck converting format error with third body reaction #1415

knkwon1 opened this issue Dec 11, 2022 · 1 comment · Fixed by #1420
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bug Input Input parsing and conversion (for example, ck2yaml)

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@knkwon1
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knkwon1 commented Dec 11, 2022

Please bear with my poor English.

Recently, I used new feature yaml2ck to convert Cantera mechanism to Chemkin.
yaml2ck is working fine, but error occurred when I use converted mechanism file with Chemkin.
As shown in below, reactions that have notified third body make error with efficiency.
If I remove error line, it works fine with Chemkin.
Probably, it related with output format from yaml2ck.

I know it is not released feature,
But I hope it will be helpful before releasing it.

Some lines from converted mechanism file

H2O + M <=> H + OH + M 6.100000000000001e+27 -3.322 120790.0
H2/3.000E+00/ H2O/0.000E+00/ N2/2.000E+00/ O2/1.500E+00/
H2O + H2O <=> H + OH + H2O 1.0060000000000001e+26 -2.44 120180.0
H2O/1.000E+00/ ### <-- this line makes an error ###

some lines from chemkin validation error

  1. H2O+M<=>H+OH+M 6.10E+27 -3.3 120790.0
    H2 Enhanced by 3.000E+00
    H2O Enhanced by 0.000E+00
    N2 Enhanced by 2.000E+00
    O2 Enhanced by 1.500E+00
  2. H2O+H2O<=>H+OH+H2O 1.01E+26 -2.4 120180.0
    Error...3rd-body requires (+M) in reaction...H2O/1.000E+00/
    H2O Enhanced by 1.000E+00

System information

  • Cantera version: main : commit 7d86e26
  • OS: Windows 10
  • Python 3.9
  • Chemkin 2022 R2
@ischoegl
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@knkwon1 ... thank you for reporting this issue.

@ischoegl ischoegl added bug Input Input parsing and conversion (for example, ck2yaml) labels Dec 11, 2022
ischoegl added a commit to ischoegl/cantera that referenced this issue Dec 31, 2022
@ischoegl ischoegl mentioned this issue Dec 31, 2022
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ischoegl added a commit to ischoegl/cantera that referenced this issue Dec 31, 2022
ischoegl added a commit to ischoegl/cantera that referenced this issue Jan 4, 2023
Prior to this fix, third body efficiencies were erroneously specified
for third body reactions with explicit collision partners (see Cantera#1415).
ischoegl added a commit to ischoegl/cantera that referenced this issue Jan 4, 2023
Prior to this fix, third body efficiencies were erroneously specified
for third body reactions with explicit collision partners (see Cantera#1415).
speth pushed a commit that referenced this issue Jan 4, 2023
Prior to this fix, third body efficiencies were erroneously specified
for third body reactions with explicit collision partners (see #1415).
jongyoonbae pushed a commit to jongyoonbae/cantera that referenced this issue Feb 2, 2023
Prior to this fix, third body efficiencies were erroneously specified
for third body reactions with explicit collision partners (see Cantera#1415).
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