search

cfgoldsmith / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
Other
1 stars 4 forks source link

Vacant site doesn't have zero thermo #34

Open mazeau opened 6 years ago

mazeau commented 6 years ago

Our chemkin file has

site(18)                X   1               G   100.000  5000.000 1554.80      1
 1.60299900E-01-2.52235409E-04 1.14181275E-07-1.21471653E-11 3.85790025E-16    2
-7.08100885E+01-9.09527530E-01 7.10139498E-03-4.25619522E-05 8.98533016E-08    3
-7.80193649E-11 2.32465471E-14-8.76101712E-01-3.11211229E-02                   4

the example chemkin file for a surface model that comes with cantera has

_Pt_                    PT  1               S    300.0    3000.0  1000.0       1
 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00    2
 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00    3
 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00                   4

Should our vacant site be zeros like theirs?

cfgoldsmith commented 6 years ago

Originally, it did have all zeros. Does RMG still do that thing were it internally fits to Wilhoit? Is this polynomial the result of some internal "refitting"? Have you plotted these results to see how they look? Either way, it definitely should be zeros.

rwest commented 6 years ago

You're right. http://rmg.mit.edu/tools/evaluate_nasa shows that it evaluates to essentially zero, so we're not screwing up the chemistry. But we might try to make it print zeros so people don't freak out like we did.