RMG-database

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Singlet O=O vdW species in Surface_Adsorption_Abstraction_vdW

3

As we discussed in #458, the gas phase O2 will be represented as ```[O][O]```, which has the following adjaceny list notation: ``` 1 O u1 p2 {2,S} 2 O u1...

Tingchenlee

Duplicate surface reactions with the same kinetic

1

I received lots of duplicate reactions from the output.html file. The kinetic data is the same but some of them have different flux pairs. There are 24 out of 65...

Tingchenlee

Thermo for training reactions in reverse

11

If training reactions are written in reverse, we use thermo to fit the kinetics in the forward direction. If the thermo is poor, the rate we train the kinetics tree...

davidfarinajr

Group Additivity Double Counting - O2s-O2s(Cds-O2d) and O2s-OsH

1

Looks like we may be double counting with O2s-O2s(Cds-O2d) and O2s-OsH groups: example with O=COO https://rmg.mit.edu/database/thermo/molecule/1%20O%20u0%20p2%20c0%20%7B2,D%7D%0A2%20C%20u0%20p0%20c0%20%7B1,D%7D%20%7B3,S%7D%20%7B5,S%7D%0A3%20O%20u0%20p2%20c0%20%7B2,S%7D%20%7B4,S%7D%0A4%20O%20u0%20p2%20c0%20%7B3,S%7D%20%7B6,S%7D%0A5%20H%20u0%20p0%20c0%20%7B2,S%7D%0A6%20H%20u0%20p0%20c0%20%7B4,S%7D%0A example with O=C(C)OO https://rmg.mit.edu/database/thermo/molecule/1%20O%20u0%20p2%20c0%20%7B2,D%7D%0A2%20C%20u0%20p0%20c0%20%7B1,D%7D%20%7B3,S%7D%20%7B4,S%7D%0A3%20C%20u0%20p0%20c0%20%7B2,S%7D%20%7B6,S%7D%20%7B7,S%7D%20%7B8,S%7D%0A4%20O%20u0%20p2%20c0%20%7B2,S%7D%20%7B5,S%7D%0A5%20O%20u0%20p2%20c0%20%7B4,S%7D%20%7B9,S%7D%0A6%20H%20u0%20p0%20c0%20%7B3,S%7D%0A7%20H%20u0%20p0%20c0%20%7B3,S%7D%0A8%20H%20u0%20p0%20c0%20%7B3,S%7D%0A9%20H%20u0%20p0%20c0%20%7B5,S%7D%0A both GA H298 estimates are about 20 kcal/mol lower than...

davidfarinajr

The [paper](https://doi.org/10.1016/j.apcata.2006.01.041) (and [chemkin file](https://www.detchem.com/public/files/mechanisms/11_CH4_O2_ReducedGas_Quiceno2006/sm_CH4_O2_Ptwire_2006_chemkin.txt)) includes coverage-dependent rate expressions. RMG cannot currently handle these, so they are omitted. [kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006](https://github.com/ReactionMechanismGenerator/RMG-database/blob/master/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006/reactions.py) I'm not sure if any of these effects are big enough...

rwest

Will the Cl_Abstraction reaction family be supported in near future?

6

Hello, I try to simulate EDC pyrolysis by using RMG. In the master branch of RMG-database, it has not yet included the Cl-Abstraction reaction family. Do the Chlorine branch work...

shihchengli

Question about C2H4+O_Klipp2017 library

4

This is a library I previously used in the model generation, but some analyses make me reconsider this choice. The general question is **how we should use this library?** Here...

xiaoruiDong

Found two pairs of duplicate reactions for `surface_abstraction_vdW` family that matched different nodes in the family tree, and therefore, had different kinetics (see screenshots below). I used experimental branches to...

davidfarinajr

Termination due to "uncaught exception"

6

_Run was proceeding fine, adding reactions, when suddenly during reaction generation:_ For reaction generation 7 processes are used. libc++abi.dylib: terminating with uncaught exception of type std::runtime_error: Couldn't close file _Yesterday...

PWstmrlnd

Tranter et al 2010 phenyl radical recombination kinetic database

jeehyunatrmg