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ReactionMechanismGenerator / RMG-Java

The Java version of RMG: Reaction Mechanism Generator
http://rmg.sourceforge.net/
MIT License
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Option to specify Reaction Library already contains pressure dependence #74

Open rwest opened 14 years ago

rwest commented 14 years ago

Rates from Seed Mechanisms are assumed to include all pressure dependent effects and reactions from them are not fed to Fame.

Rates from Kinetics Libraries are assumed to be high-pressure limit and are given to Fame to calculate the phenomenological rate.

Rates from Reaction Libraries are confusing. I used to think it was the former (the aim was to behave like a seed mechanism but only include reactions for species that mattered) but apparently it's the latter (behaving like a kinetics library but without needing to match a reaction family template)

What would be nice is an option, perhaps something like this in the ReactionLibrary section of the input file:

CalculatePressureDependence: Yes
shamelmerchant commented 14 years ago

What exactly do we want here --- Say RL has A + B --> C with A on the core and B on the edge, do we want to grab the P Dep rates , and not pass A, B at all the Pdep Isomer so that FAME will not form a network between them ?? I am confused !