Cantera  2.3.0
reaction_defs.h
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1 /**
2  * @file reaction_defs.h
3  * This file defines some constants used to specify reaction types.
4  */
5 
6 // This file is part of Cantera. See License.txt in the top-level directory or
7 // at http://www.cantera.org/license.txt for license and copyright information.
8 
9 #ifndef CT_RXN_DEFS_H
10 #define CT_RXN_DEFS_H
11 
12 #include "cantera/base/ct_defs.h"
13 
14 namespace Cantera
15 {
16 
17 const int NONE = 0;
18 
19 /// @name Reaction Types
20 
21 //@{
22 
23 //! A reaction with a rate coefficient that depends only on temperature and voltage
24 //! that also obeys mass-action kinetics.
25 /*!
26  * Here mass-action kinetics is defined as the reaction orders being equal to
27  * the reaction's stoichiometry.
28  *
29  * temperature. Example: O + OH <-> O2 + H
30  */
31 const int ELEMENTARY_RXN = 1;
32 
33 /**
34  * A gas-phase reaction that requires a third-body collision partner. Example:
35  * O2 + M <-> O + O + M
36  */
37 const int THREE_BODY_RXN = 2;
38 
39 /**
40  * The general form for a gas-phase association or dissociation reaction, with a
41  * pressure-dependent rate. Example: CH3 + H (+M) <-> CH4 (+M)
42  */
43 const int FALLOFF_RXN = 4;
44 
45 /**
46  * A pressure-dependent rate expression consisting of several Arrhenius rate
47  * expressions evaluated at different pressures. The final rate is calculated
48  * by logarithmically interpolating between the two rates that bracket the
49  * current pressure.
50  */
51 const int PLOG_RXN = 5;
52 
53 /**
54  * A general gas-phase pressure-dependent reaction where k(T,P) is defined in
55  * terms of a bivariate Chebyshev polynomial.
56  */
57 const int CHEBYSHEV_RXN = 6;
58 
59 /**
60  * A chemical activation reaction. For these reactions, the rate falls
61  * off as the pressure increases, due to collisional stabilization of
62  * a reaction intermediate. Example: Si + SiH4 (+M) <-> Si2H2 + H2
63  * (+M), which competes with Si + SiH4 (+M) <-> Si2H4 (+M).
64  */
65 const int CHEMACT_RXN = 8;
66 
67 /**
68  * A reaction occurring on a surface.
69  * NOTE: This is a bit ambiguous, and will be taken out in the future
70  * The dimensionality of the interface is a separate concept from the type
71  * of the reaction.
72  */
73 const int SURFACE_RXN = 20;
74 
75 //! A reaction occurring on an interface, e.g a surface or edge.
76 const int INTERFACE_RXN = 20;
77 
78 //! This is a surface reaction that is formulated using the Butler-Volmer
79 //! formulation and using concentrations instead of activity concentrations
80 //! for its exchange current density formula.
82 
83 //! This is a surface reaction that is formulated using the Butler-Volmer
84 //! formulation. Note the B-V equations can be derived from the forward
85 //! and reverse rate constants for a single step reaction. However, there
86 //! are some advantages to using the formulation directly.
87 const int BUTLERVOLMER_RXN = 26;
88 
89 //! This is a surface reaction that is formulated using the affinity
90 //! representation, common in the geochemistry community.
91 //! This is generally a global non-mass action reaction with an additional functional
92 //! form dependence on delta G of reaction.
93 const int SURFACEAFFINITY_RXN = 27;
94 
95 /**
96  * A reaction occurring at a one-dimensional interface between two surface phases.
97  * NOTE: This is a bit ambiguous, and will be taken out in the future
98  * The dimensionality of the interface is a separate concept from the type
99  * of the reaction.
100  */
101 const int EDGE_RXN = 22;
102 
103 /**
104  * A global reaction. These may have non-mass action reaction orders,
105  * and are not allowed to be reversible.
106  */
107 const int GLOBAL_RXN = 30;
108 
109 //@}
110 
111 /** @name Rate Coefficient Types
112  * These types define the supported rate coefficient types for
113  * elementary reactions. Any of these may also be used as the high and
114  * low-pressure limits of falloff and chemical activation reactions.
115  *
116  * Note that not all of these are currently implemented!
117  * @todo Finish implementing reaction rate types.
118  */
119 //@{
120 
121 const int ARRHENIUS_REACTION_RATECOEFF_TYPE = 1;
122 const int LANDAUTELLER_REACTION_RATECOEFF_TYPE = 2;
123 const int TSTRATE_REACTION_RATECOEFF_TYPE = 3;
124 const int SURF_ARRHENIUS_REACTION_RATECOEFF_TYPE = 4;
125 const int ARRHENIUS_SUM_REACTION_RATECOEFF_TYPE = 5;
126 const int EXCHANGE_CURRENT_REACTION_RATECOEFF_TYPE = 6;
127 const int PLOG_REACTION_RATECOEFF_TYPE = 7;
128 const int CHEBYSHEV_REACTION_RATECOEFF_TYPE = 8;
129 
130 //@}
131 
132 /** @name Falloff Function Types
133  */
134 //@{
135 const int SIMPLE_FALLOFF = 100;
136 const int TROE_FALLOFF = 110;
137 const int SRI_FALLOFF = 112;
138 //@}
139 }
140 
141 #endif
const int PLOG_RXN
A pressure-dependent rate expression consisting of several Arrhenius rate expressions evaluated at di...
Definition: reaction_defs.h:51
const int INTERFACE_RXN
A reaction occurring on an interface, e.g a surface or edge.
Definition: reaction_defs.h:76
const int EDGE_RXN
A reaction occurring at a one-dimensional interface between two surface phases.
const int CHEBYSHEV_RXN
A general gas-phase pressure-dependent reaction where k(T,P) is defined in terms of a bivariate Cheby...
Definition: reaction_defs.h:57
const int SURFACEAFFINITY_RXN
This is a surface reaction that is formulated using the affinity representation, common in the geoche...
Definition: reaction_defs.h:93
This file contains definitions of terms that are used in internal routines and are unlikely to need m...
const int CHEMACT_RXN
A chemical activation reaction.
Definition: reaction_defs.h:65
const int FALLOFF_RXN
The general form for a gas-phase association or dissociation reaction, with a pressure-dependent rate...
Definition: reaction_defs.h:43
const int SURFACE_RXN
A reaction occurring on a surface.
Definition: reaction_defs.h:73
const int THREE_BODY_RXN
A gas-phase reaction that requires a third-body collision partner.
Definition: reaction_defs.h:37
const int GLOBAL_RXN
A global reaction.
const int ELEMENTARY_RXN
A reaction with a rate coefficient that depends only on temperature and voltage that also obeys mass-...
Definition: reaction_defs.h:31
const int BUTLERVOLMER_NOACTIVITYCOEFFS_RXN
This is a surface reaction that is formulated using the Butler-Volmer formulation and using concentra...
Definition: reaction_defs.h:81
const int BUTLERVOLMER_RXN
This is a surface reaction that is formulated using the Butler-Volmer formulation.
Definition: reaction_defs.h:87
Namespace for the Cantera kernel.
Definition: application.cpp:29