Cantera for Catalysis - Revision history

Admin: Fix math formatting: remove unnecessary newlines inside $tags to clean up whitespace in fallback rendering (via update-page on MediaWiki MCP Server)$

2026-06-14T23:02:39Z

Fix math formatting: remove unnecessary newlines inside <math> tags to clean up whitespace in fallback rendering (via update-page on MediaWiki MCP Server)

← Older revision		Revision as of 23:02, 14 June 2026
Line 28:		Line 28:
	The number of "moles" of solid species A is the product of the surface coverage (i.e., the "mole fraction") and the site density (i.e., the "total moles"):		The number of "moles" of solid species A is the product of the surface coverage (i.e., the "mole fraction") and the site density (i.e., the "total moles"):

	<math>		<math>N_{A} = \theta_{A} \varrho</math>
	N_{A} = \theta_{A} \varrho
	</math>

	where <math>N_{A}</math> is the total "moles" of solid species A, <math>\theta_{A}</math> is the coverage of species A, and <math>\varrho</math> is the site density of the solid.		where <math>N_{A}</math> is the total "moles" of solid species A, <math>\theta_{A}</math> is the coverage of species A, and <math>\varrho</math> is the site density of the solid.

Admin: /* Coverages */

2017-04-17T09:04:15Z

Coverages

← Older revision		Revision as of 09:04, 17 April 2017
Line 34:		Line 34:
	where <math>N_{A}</math> is the total "moles" of solid species A, <math>\theta_{A}</math> is the coverage of species A, and <math>\varrho</math> is the site density of the solid.		where <math>N_{A}</math> is the total "moles" of solid species A, <math>\theta_{A}</math> is the coverage of species A, and <math>\varrho</math> is the site density of the solid.

	More details, as well as information about particular classes or blocks of code where surface coverage is dealt with in Cantera, are given at the [[Cantera ~~surface coverage~~]] page.		More details, as well as information about particular classes or blocks of code where surface coverage is dealt with in Cantera, are given at the [[Cantera/Surface Coverage]] page.

	=Catalysis in the Cantera Source Code=		=Catalysis in the Cantera Source Code=

Admin: /* Catalysis in the Cantera Source Code */

2017-04-17T09:03:58Z

Catalysis in the Cantera Source Code

← Older revision		Revision as of 09:03, 17 April 2017
Line 46:		Line 46:
	The Reactor class is then able to interface with the Wall class, avoiding issues with trying to manage the memory of the SurfPhase or Kinetics classes itself. The Wall class, in turn, provides extra functionality for interfacing with reactors (such as storing information about which side of a wall is associated with which kinetic mechanism).		The Reactor class is then able to interface with the Wall class, avoiding issues with trying to manage the memory of the SurfPhase or Kinetics classes itself. The Wall class, in turn, provides extra functionality for interfacing with reactors (such as storing information about which side of a wall is associated with which kinetic mechanism).

	See the [[Cantera ~~surface coverage~~]] page for more info/details.		See the [[Cantera/Surface Coverage]] page for more info/details.


	~~[[Category:Cantera]]~~		=Flags=

			{{CanteraFlag}}

Admin at 19:14, 9 January 2014

2014-01-09T19:14:00Z

← Older revision		Revision as of 19:14, 9 January 2014
Line 47:		Line 47:

	See the [[Cantera surface coverage]] page for more info/details.		See the [[Cantera surface coverage]] page for more info/details.


			[[Category:Cantera]]

Admin: /* Coverages */

2014-01-09T18:49:25Z

Coverages

← Older revision		Revision as of 18:49, 9 January 2014
Line 26:		Line 26:
	In order to track surface species, differential equations describing the surface species coverages are integrated in time. These coverages can then be multiplied by the site density to yield a site density for each surface species (which is basically like "moles" of surface species).		In order to track surface species, differential equations describing the surface species coverages are integrated in time. These coverages can then be multiplied by the site density to yield a site density for each surface species (which is basically like "moles" of surface species).

	( "~~Moles~~" of solid species A ) = ~~( Coverage~~ of A ~~) x ( Site~~ density of solid )		The number of "moles" of solid species A is the product of the surface coverage (i.e., the "mole fraction") and the site density (i.e., the "total moles"):

			<math>
			N_{A} = \theta_{A} \varrho
			</math>

			where <math>N_{A}</math> is the total "moles" of solid species A, <math>\theta_{A}</math> is the coverage of species A, and <math>\varrho</math> is the site density of the solid.

			More details, as well as information about particular classes or blocks of code where surface coverage is dealt with in Cantera, are given at the [[Cantera surface coverage]] page.

	=Catalysis in the Cantera Source Code=		=Catalysis in the Cantera Source Code=

Admin: /* Diving Into Cantera Source Code */

2014-01-09T18:45:37Z

Diving Into Cantera Source Code

← Older revision		Revision as of 18:45, 9 January 2014
Line 28:		Line 28:
	( "Moles" of solid species A ) = ( Coverage of A ) x ( Site density of solid )		( "Moles" of solid species A ) = ( Coverage of A ) x ( Site density of solid )

	=~~Diving Into~~ Cantera Source Code=		=Catalysis in the Cantera Source Code=

	~~==Zero-Dimensional Simulations (Reactors)==~~		In the Cantera source code, surface phases are carefully managed in a way that separates the reactors, which use the reacting surfaces to compute heterogeneous reaction source terms, from the surface phase itself. This is mainly to ensure memory is handled properly.

	~~For~~ a given ~~reactor in Cantera, one may simulate catalytic reactions in~~ the ~~reactor by adding a reactive surface to~~ the ~~domain. A reactive surface must be~~ associated with a ~~wall, and are treated as hybrid thermodynamics/kinetics objects~~.		The SurfPhase class stores information about a given surface; the Kinetics class stores information about the kinetics and reaction network associated with a given surface.

	The ~~primary kinetics classes involving catalytic reactions are:~~		The Wall class wraps the SurfPhase class and the Kinetics class, keeping track of which side of the wall is associated with which kinetic mechanism or surface phase.
	* InterfaceKinetics.cpp - a general class ~~defining behaviors~~ of ~~interfaces~~
	* ImplicitSurfChem.~~cpp - a more specific class defining integration functionality for surface coverages~~

	The ~~primary thermodynamics~~ classes ~~involving catalysts are:~~		The Reactor class is then able to interface with the Wall class, avoiding issues with trying to manage the memory of the SurfPhase or Kinetics classes itself. The Wall class, in turn, provides extra functionality for interfacing with reactors (such as storing information about which side of a wall is associated with which kinetic mechanism).

			See the [[Cantera surface coverage]] page for more info/details.

Admin: /* Diving Into Cantera Source Code */

2013-09-05T18:20:56Z

Diving Into Cantera Source Code

← Older revision		Revision as of 18:20, 5 September 2013
Line 35:		Line 35:

	The primary kinetics classes involving catalytic reactions are:		The primary kinetics classes involving catalytic reactions are:
	* InterfaceKinetics.cpp - ~~basic "parent"~~ class defining behaviors of interfaces		* InterfaceKinetics.cpp - a general class defining behaviors of interfaces
	* ImplicitSurfChem.cpp - class defining integration functionality for surface coverages		* ImplicitSurfChem.cpp - a more specific class defining integration functionality for surface coverages

			The primary thermodynamics classes involving catalysts are:

Admin: /* Zero-Dimensional Simulations (Reactors) */

2013-09-05T18:17:47Z

Zero-Dimensional Simulations (Reactors)

← Older revision		Revision as of 18:17, 5 September 2013
Line 27:		Line 27:

	( "Moles" of solid species A ) = ( Coverage of A ) x ( Site density of solid )		( "Moles" of solid species A ) = ( Coverage of A ) x ( Site density of solid )

			=Diving Into Cantera Source Code=

	==Zero-Dimensional Simulations (Reactors)==		==Zero-Dimensional Simulations (Reactors)==

Admin: Created page with "=How Cantera Treats Catalysis= ==Cantera's Catalysis Concepts== Cantera has a couple of conceptual pieces that compose its treatment of catalysis. First of all, Cantera treat..."

2013-09-05T18:17:09Z

Created page with "=How Cantera Treats Catalysis= ==Cantera's Catalysis Concepts== Cantera has a couple of conceptual pieces that compose its treatment of catalysis. First of all, Cantera treat..."

New page

=How Cantera Treats Catalysis=

==Cantera's Catalysis Concepts==

Cantera has a couple of conceptual pieces that compose its treatment of catalysis.

First of all, Cantera treats surface reactions as occurring at the surface ONLY. This means that there are no volumetric reaction rates for heterogeneous reactions, only surface-specific reaction rates.

===Site Density===

The number of reaction sites per unit surface area is specified in the surface reaction XML file. This quantity is denoted the site density.

The surface reaction sites can be characterized as surface "species." For example, a catalyst may have a mechanism that involves abstraction of oxygen or hydroxyl species onto the surface, resulting in three surface species:
* M
* M-O
* M-OH

These surface species then participate in surface reactions, just as gas species participate in gas reactions. Therefore, just as ordinary differential equations for gas species must be integrated in time, so too must ODEs for surface species be integrated in time.

===Coverages===

To characterize the amounts of surface species, Cantera uses a quantity called a coverage. Using the example species given above (M, MO, MOH), the coverage of species M represents the fraction of all surface sites that are M surface sites (as opposed to MO or MOH surface sites).

Like the site density, the initial surface species coverages are specified in the surface reaction XML file.

In order to track surface species, differential equations describing the surface species coverages are integrated in time. These coverages can then be multiplied by the site density to yield a site density for each surface species (which is basically like "moles" of surface species).

( "Moles" of solid species A ) = ( Coverage of A ) x ( Site density of solid )

==Zero-Dimensional Simulations (Reactors)==

For a given reactor in Cantera, one may simulate catalytic reactions in the reactor by adding a reactive surface to the domain. A reactive surface must be associated with a wall, and are treated as hybrid thermodynamics/kinetics objects.

The primary kinetics classes involving catalytic reactions are:
* InterfaceKinetics.cpp - basic "parent" class defining behaviors of interfaces
* ImplicitSurfChem.cpp - class defining integration functionality for surface coverages

Cantera for Catalysis - Revision history

Admin: Fix math formatting: remove unnecessary newlines inside tags to clean up whitespace in fallback rendering (via update-page on MediaWiki MCP Server)

Admin: /* Coverages */

Admin: /* Catalysis in the Cantera Source Code */

Admin at 19:14, 9 January 2014

Admin: /* Coverages */

Admin: /* Diving Into Cantera Source Code */

Admin: /* Diving Into Cantera Source Code */

Admin: /* Zero-Dimensional Simulations (Reactors) */

Admin: Created page with "=How Cantera Treats Catalysis= ==Cantera's Catalysis Concepts== Cantera has a couple of conceptual pieces that compose its treatment of catalysis. First of all, Cantera treat..."

Admin: Fix math formatting: remove unnecessary newlines inside $tags to clean up whitespace in fallback rendering (via update-page on MediaWiki MCP Server)$