Duplicate Reactions In Core Mechanism - RMG-Py

[Alborzi]

Dear all,

RMG-Py seems to have a major issue where it includes identical duplicate reactions in the final chemkin scheme (assuming it still builds up the model as it goes along.)

The current git HEAD is:
    670e781c961166271c9ea7e605de45cb8bf8d383
    Sat Dec 5 09:57:58 2015 -0500

Inspection of the output.html file shows that the kinetics are identical and only the order in which the reactants are written has changed.

43 
T/[K]   500 1000    1500    2000
log10(k/[mole,m,s])     +7.3    +7.3    +7.3    +7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (O_pri_rad;O_sec_rad) for rate rule (O_pri_rad;O_rad/NonDe)""")

! Template reaction: R_Recombination
! Estimated using template (O_pri_rad;O_sec_rad) for rate rule (O_pri_rad;O_rad/NonDe)
HOJ(7)+C12OJ(2)=S(2)                                2.000e+13 0.000     0.000    

Estimated using template (O_pri_rad;O_sec_rad) for rate rule (O_pri_rad;O_rad/NonDe)


T/[K]   500 1000    1500    2000
log10(k/[mole,m,s])     +7.3    +7.3    +7.3    +7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (O_sec_rad;O_pri_rad) for rate rule (O_rad/NonDe;O_pri_rad)""")

! Template reaction: R_Recombination
! Estimated using template (O_sec_rad;O_pri_rad) for rate rule (O_rad/NonDe;O_pri_rad)
C12OJ(2)+HOJ(7)=S(2)                                2.000e+13 0.000     0.000    

Estimated using template (O_sec_rad;O_pri_rad) for rate rule (O_rad/NonDe;O_pri_rad)

The reaction is the decoposition of a C12 hydroperoxide.
CCCCCCCCCCCC(OOH) <-> CCCCCCCCCCCC[O] + [OH]

There is also a third entry for the same reaction from a custom library - however using different kinetics for an otherwise identical reaction.

The setup was a liquid phase reaction at 423K with no pressure dependence or similar.

[nickvandewiele]

you are correct.

also mentioned in ReactionMechanismGenerator/RMG-database#81, and in the process of being solved by
https://github.com/ReactionMechanismGenerator/RMG-Py/tree/fixbug_RMG-database_81

sorry for the inconvenience!

[Alborzi]

Thanks Nick! Would it be possible to let us know once the issue has been fixed?

[nickvandewiele]

@Alborzi I'd like to check whether this is still an issue with the current state of RMG. Could you append your input file here?