Created
April 7, 2010 14:31
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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.” |
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