Open rwest opened 2 years ago
just double checked it, and that's the only one with the inverse sign. thanks for catching this. I will open a PR
Please could you comment on this bit:
(This increasing the E with O coverage may also reduce the need for your ad hoc adjustment of +47.4 kJ/mol to the barrier, to match the endothermicity. It would balance it as soon as you reached 20% O coverage. Perhaps we should keep a "non-adjusted" version of Deutschmann's model too? )
and then perhaps close this issue if it is fully addressed by #520?
In
/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted
we have
https://github.com/ReactionMechanismGenerator/RMG-database/blob/99cd172762cafcd52177e668a0c2d41b81130dbf/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py#L513
note the coverage dependence term which (unless I'm mistaken?) REDUCES the activation energy as the coverage of O increases.
Compare that with the source https://www.detchem.com/public/files/mechanisms/11_CH4_O2_ReducedGas_Quiceno2006/sm_CH4_O2_Ptwire_2006_chemkin.txt which has
which INCREASES the activation energy as the coverage of O increases.
(This increasing the E with O coverage may also reduce the need for your ad hoc adjustment of +47.4 kJ/mol to the barrier, to match the endothermicity. It would balance it as soon as you reached 20% O coverage. Perhaps we should keep a "non-adjusted" version of Deutschmann's model too? )
@mazeau please could you double-check all the other values for their signs.