Cantera/Surface Reactions: Difference between revisions
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=Gas vs Surface Source Terms= | =Gas vs Surface Source Terms= | ||
In a gas-surface model, you | In a gas-surface model, you use an ordinary differential equation to describe the evolution of the gas phase composition and the surface coverages. | ||
This means that ultimately the surface reaction source terms end up on the RHS of ODEs dictating gas and surface composition. | |||
==Gas Phase Source Terms from Surface Reactions== | |||
A surface reaction can either be a consumption reaction (adsorption of a gas species) or a generation reaction (desorption of a gas species). Summing over all generation and consumption of a gas species for all surface reactions yields the net production term for that species. | |||
The gas phase source terms | |||
gas phase | ===Code=== | ||
Surface phase is connected to gas phase: | |||
<pre> | |||
g = importPhase('Example.cti', 'gas') | |||
s = importInterface('Example.cti', 'surf', [g]) | |||
</pre> | |||
Production rates are for both gas and surface species: | |||
<pre> | |||
shape( s.getNetProductionRates() ) == g.nSpecies() + s.nSpecies() | |||
</pre> | |||
==Surface Phase Source Terms from Surface Reactions== | |||
The net production term for surface species is... | |||
Revision as of 00:21, 31 January 2014
More information on how Cantera deals with surface coverage computation here: http://charlesmartinreid.com/wiki/Cantera/Surface_Coverage
This page is more about the computation of the reaction rate source terms for surface reactions.
Gas vs Surface Source Terms
In a gas-surface model, you use an ordinary differential equation to describe the evolution of the gas phase composition and the surface coverages.
This means that ultimately the surface reaction source terms end up on the RHS of ODEs dictating gas and surface composition.
Gas Phase Source Terms from Surface Reactions
A surface reaction can either be a consumption reaction (adsorption of a gas species) or a generation reaction (desorption of a gas species). Summing over all generation and consumption of a gas species for all surface reactions yields the net production term for that species.
The gas phase source terms
Code
Surface phase is connected to gas phase:
g = importPhase('Example.cti', 'gas')
s = importInterface('Example.cti', 'surf', [g])
Production rates are for both gas and surface species:
shape( s.getNetProductionRates() ) == g.nSpecies() + s.nSpecies()
Surface Phase Source Terms from Surface Reactions
The net production term for surface species is...