ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
should we include data for k(T, P0) = 0?
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- Dominant language
- Python
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Description
Overview
There are several data I found in the Glarborg libraries (one, two, three) that report k(T,P0)=0 where P0 is some low pressure.
Question
Should we include these?
(1) They don't actually provide any functional dependence on T; in other words they're not "real" kinetic parameters.
(2) Because the rates are reported as 0, the reverse rate is infinity which is handled as nan, which can cause errors downstream (for instance, currently cannot be rendered on the RMG website [pending a patch]).
(3) I'm assuming these are correctly parsed, but I don't know what manuscripts these came from. Is it possible these are placeholder values?
Arguments in favor of including: they do convey information (e.g. basically saying that the rates below a certain pressure are too slow to observe) and someone simulating a system at low pressure might productively use this data.
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Research direction
Review the three linked Glarborg library entries and trace how their k(T,P0)=0 values are parsed and used downstream. Check the originating manuscripts if available; done means reaching a documented inclusion or exclusion decision and confirming the selected policy handles rendering and reverse-rate calculations safely.
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Assessment
- Domain
- data, databases
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100