Cantera/Surface Reactions - Revision history

Admin at 08:40, 17 April 2017

2017-04-17T08:40:39Z

← Older revision		Revision as of 08:40, 17 April 2017
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	More information on how Cantera deals with surface coverage computation here: ~~http://charlesmartinreid.com/wiki/~~Cantera/~~Surface_Coverage~~		More information on how Cantera deals with surface coverage computation here: [[Cantera/Surface Coverage]]

	This page is more about the computation of the reaction rate source terms for surface reactions.		This page is more about the computation of the reaction rate source terms for surface reactions.

Admin: /* Gas vs Surface Source Terms */

2014-01-31T00:28:14Z

Gas vs Surface Source Terms

← Older revision		Revision as of 00:28, 31 January 2014
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	In a gas-surface model, you use an ordinary differential equation to describe the evolution of the gas phase composition and the surface coverages.		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.		When you are accounting for surface phase reactions, the surface reaction source terms end up on the RHS of ODEs dictating gas and surface composition.

	==Gas Source Terms from Surface Reactions==		==Gas Source Terms from Surface Reactions==

Admin: /* Surface Source Terms from Surface Reactions */

2014-01-31T00:26:22Z

Surface Source Terms from Surface Reactions

← Older revision		Revision as of 00:26, 31 January 2014
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	The surface phase source terms are computed according to the formula:		The surface phase source terms are computed according to the formula:

			===Surface Phase Source Terms Code===

			The surface phase source terms resulting from surface reactions are computed in <code>Reactor::evalEqs()</code>.

			This calls <code>InterfaceKinetics::getNetProductionRate()</code>

			This calls <code>InterfaceKinetics::updateROP()</code> and then calls <code>ReactionStoichMgr::getNetProductionRates</code>

			Computation of surface production rates

			Loop over each surface species to compute final source term

	==Source Terms Code==		==Source Terms Code==

Admin: /* Surface Phase Source Terms Code */

2014-01-31T00:26:14Z

Surface Phase Source Terms Code

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	</pre>		</pre>


	~~===Surface Phase Source Terms Code===~~

	~~The surface phase source terms resulting from surface reactions are computed in <code>Reactor::evalEqs()</code>.~~

	~~This calls <code>InterfaceKinetics::getNetProductionRate()</code>~~

	~~This calls <code>InterfaceKinetics::updateROP()</code> and then calls <code>ReactionStoichMgr::getNetProductionRates</code>~~

	~~Computation of surface production rates~~

	~~Loop over each surface species to compute final source term~~

	[[Category:Cantera]]		[[Category:Cantera]]

Admin: /* Surface Phase Source Terms from Surface Reactions */

2014-01-31T00:25:41Z

Surface Phase Source Terms from Surface Reactions

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	Loop over each gas species to compute final source term		Loop over each gas species to compute final source term

	==Surface ~~Phase~~ Source Terms from Surface Reactions==		==Surface Source Terms from Surface Reactions==

	A surface reaction can either consume or generate surface species. Summing over all generation and consumption of a particular surface species yields the net production rate for surface species.		A surface reaction can either consume or generate surface species. Summing over all generation and consumption of a particular surface species yields the net production rate for surface species.

	The ~~gas~~ phase source terms are computed according to the formula:		The surface phase source terms are computed according to the formula:

	==Source Terms Code==		==Source Terms Code==

Admin: /* Gas Source Terms from Surface Reactions */

2014-01-31T00:25:27Z

Gas Source Terms from Surface Reactions

← Older revision		Revision as of 00:25, 31 January 2014
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	The gas phase source terms are computed according to the formula:		The gas phase source terms are computed according to the formula:

			===Gas Source Terms Code===

			The gas phase source terms resulting from surface reactions are computed in <code>Reactor::evalEqs()</code>

			Computation of surface production rates

			Loop over each gas species to compute final source term

	==Surface Phase Source Terms from Surface Reactions==		==Surface Phase Source Terms from Surface Reactions==

Admin: /* Gas Phase Source Terms Code */

2014-01-31T00:25:19Z

Gas Phase Source Terms Code

← Older revision		Revision as of 00:25, 31 January 2014
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	The gas phase source terms are computed according to the formula:		The gas phase source terms are computed according to the formula:

	~~===Gas Phase Source Terms Code===~~

	~~The gas phase source terms resulting from surface reactions are computed in <code>Reactor::evalEqs()</code>~~

	~~Computation of surface production rates~~

	~~Loop over each gas species to compute final source term~~

	==Source Terms Code==		==Source Terms Code==

Admin: /* Gas Phase Source Terms from Surface Reactions */

2014-01-31T00:25:09Z

Gas Phase Source Terms from Surface Reactions

← Older revision		Revision as of 00:25, 31 January 2014
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	This means that ultimately the surface reaction source terms end up on the RHS of ODEs dictating gas and surface composition.		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==		==Gas 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 rate for that species.		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 rate for that species.

Admin: /* Gas vs Surface Source Terms */

2014-01-31T00:24:55Z

Gas vs Surface Source Terms

← Older revision		Revision as of 00:24, 31 January 2014
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	==Gas Phase Source Terms from Surface Reactions==		==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.		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 rate for that species.

	The gas phase source terms		The gas phase source terms are computed according to the formula:

	===Code===		==Surface Phase Source Terms from Surface Reactions==

			A surface reaction can either consume or generate surface species. Summing over all generation and consumption of a particular surface species yields the net production rate for surface species.

			The gas phase source terms are computed according to the formula:

			===Gas Phase Source Terms Code===

			The gas phase source terms resulting from surface reactions are computed in <code>Reactor::evalEqs()</code>

			Computation of surface production rates

			Loop over each gas species to compute final source term

			==Source Terms Code==

	Surface phase is connected to gas phase:		Surface phase is connected to gas phase:
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	==Surface Phase Source Terms ~~from Surface Reactions~~==		===Surface Phase Source Terms Code===

			The surface phase source terms resulting from surface reactions are computed in <code>Reactor::evalEqs()</code>.

			This calls <code>InterfaceKinetics::getNetProductionRate()</code>

			This calls <code>InterfaceKinetics::updateROP()</code> and then calls <code>ReactionStoichMgr::getNetProductionRates</code>

			Computation of surface production rates

			Loop over each surface species to compute final source term

	~~The net production term for surface species is...~~		[[Category:Cantera]]

Admin at 00:21, 31 January 2014

2014-01-31T00:21:01Z

← Older revision		Revision as of 00:21, 31 January 2014
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	=Gas vs Surface Source Terms=		=Gas vs Surface Source Terms=

	In a gas-surface model, you ~~will be tracking~~ the		In a gas-surface model, you use an ordinary differential equation to describe the evolution of the gas phase composition and the surface coverages.

	~~If we have a gas phase and a surface phase, we can either have net adsorption (the consumption of gas phase species~~ that ~~adsorb onto~~ the surface~~), or net desorption (~~the ~~generation~~ of gas ~~phase species that desorb from the~~ surface ~~and into the gas)~~.		This means that ultimately the surface reaction source terms end up on the RHS of ODEs dictating gas and surface composition.

	~~For the case of adsorption of a species~~ from ~~the gas phase to the surface phase,~~		==Gas Phase Source Terms from Surface Reactions==

	~~For the case~~ of desorption of a species ~~from the~~ surface ~~phase into~~ the ~~gas phase,~~		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.

	~~Computing ODE RHS~~ terms:		The gas phase source terms

	gas phase ~~source terms~~		===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...