Skip to content

Instantly share code, notes, and snippets.

@rwest
Created April 7, 2010 14:31
Show Gist options
  • Save rwest/358948 to your computer and use it in GitHub Desktop.
Save rwest/358948 to your computer and use it in GitHub Desktop.
From Jing Song's thesis:
C. D. Wijaya made the rules for ranking the kinetics. Here, the
author quotes the description of the ranking rules in her thesis to illustrate the meaning of
kinetics rank: "The quality rank number ranges from 1 to 5, with the 1 being most reliable.
Rank 1 is assigned to rate rules parameters that are in good agreement with several
literature data. Parameters obtained from direct measurements in experiments, or from
high-level quantum chemistry calculations that are in good agreement with experimental
results are ranked 2. Results from direct measurements, but at very limited temperature
and pressure range are ranked 3. When using results from experiments, efforts were
made to take only the rates at or near the high-pressure limits. Rate rules from high level
quantum chemistry calculations, but without comparison with experimental results are
also ranked 3. Rank 4 is for data from indirect measurements, or extensive literature
review. Finally, rank 5 is for rate parameters estimated using a big mechanism to fit
experimental data, usually in a limited temperature and pressure range. A default value is
assigned to the top level of the rate rules tree of each reaction family. This is a very
rough estimation of what the order of magnitude of the reaction should be, and is ranked
10.”
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment