Chemical Kinetics¶

Kinetics Managers
- Kinetics
- InterfaceKinetics
Reactions
Auxilliary Reaction Data
Reaction Path Analysis
- ReactionPathDiagram

Kinetics Managers ¶

Kinetics ¶

class cantera.Kinetics(infile='', phaseid='', phases=())¶

Bases: cantera._cantera._SolutionBase

Instances of class Kinetics are responsible for evaluating reaction rates of progress, species production rates, and other quantities pertaining to a reaction mechanism.

add_reaction(self, Reaction rxn)¶: Add a new reaction to this phase.

creation_rates¶: Creation rates for each species. [kmol/m^3/s] for bulk phases or [kmol/m^2/s] for surface phases.

delta_enthalpy¶: Change in enthalpy for each reaction [J/kmol].

delta_entropy¶: Change in entropy for each reaction [J/kmol/K].

delta_gibbs¶: Change in Gibbs free energy for each reaction [J/kmol].

delta_standard_enthalpy¶: Change in standard-state enthalpy (independent of composition) for each reaction [J/kmol].

delta_standard_entropy¶: Change in standard-state entropy (independent of composition) for each reaction [J/kmol/K].

delta_standard_gibbs¶: Change in standard-state Gibbs free energy (independent of composition) for each reaction [J/kmol].

destruction_rates¶: Destruction rates for each species. [kmol/m^3/s] for bulk phases or [kmol/m^2/s] for surface phases.

equilibrium_constants¶: Equilibrium constants in concentration units for all reactions.

forward_rate_constants¶: Forward rate constants for all reactions. The computed values include all temperature-dependent, pressure-dependent, and third body contributions. Units are a combination of kmol, m^3 and s, that depend on the rate expression for the reaction.

forward_rates_of_progress¶: Forward rates of progress for the reactions. [kmol/m^3/s] for bulk phases or [kmol/m^2/s] for surface phases.

heat_production_rates¶

Get the volumetric heat production rates [W/m^3] on a per-reaction basis. The sum over all reactions results in the total volumetric heat release rate. Example: C. K. Law: Combustion Physics (2006), Fig. 7.8.6

>>> gas.heat_production_rates[1]  # heat production rate of the 2nd reaction

heat_release_rate¶: Get the total volumetric heat release rate [W/m^3].

is_reversible(self, int i_reaction)¶: True if reaction i_reaction is reversible.

kinetics_model¶: Return type of kinetics.

kinetics_species_index(self, species, int phase=0)¶: The index of species species of phase phase within arrays returned by methods of class Kinetics. If species is a string, the phase argument is unused.

kinetics_species_name(self, k)¶: Name of the species with index k in the arrays returned by methods of class Kinetics.

kinetics_species_names¶: A list of all species names, corresponding to the arrays returned by methods of class Kinetics.

modify_reaction(self, int irxn, Reaction rxn)¶: Modify the Reaction with index irxn to have the same rate parameters as rxn. rxn must have the same reactants and products and be of the same type (i.e. ElementaryReaction, FalloffReaction, PlogReaction, etc.) as the existing reaction. This method does not modify the third-body efficiencies, reaction orders, or reversibility of the reaction.

multiplier(self, int i_reaction)¶: A scaling factor applied to the rate coefficient for reaction i_reaction. Can be used to carry out sensitivity analysis or to selectively disable a particular reaction. See set_multiplier.

n_phases¶: Number of phases in the reaction mechanism.

n_reactions¶: Number of reactions in the reaction mechanism.

n_total_species¶: Total number of species in all phases participating in the kinetics mechanism.

net_production_rates¶: Net production rates for each species. [kmol/m^3/s] for bulk phases or [kmol/m^2/s] for surface phases.

net_rates_of_progress¶: Net rates of progress for the reactions. [kmol/m^3/s] for bulk phases or [kmol/m^2/s] for surface phases.

product_stoich_coeff(self, k_spec, int i_reaction)¶: The stoichiometric coefficient of species k_spec as a product in reaction i_reaction.

product_stoich_coeffs(self)¶: The array of product stoichiometric coefficients. Element [k,i] of this array is the product stoichiometric coefficient of species k in reaction i.

products(self, int i_reaction)¶: The products portion of the reaction equation

reactant_stoich_coeff(self, k_spec, int i_reaction)¶: The stoichiometric coefficient of species k_spec as a reactant in reaction i_reaction.

reactant_stoich_coeffs(self)¶: The array of reactant stoichiometric coefficients. Element [k,i] of this array is the reactant stoichiometric coefficient of species k in reaction i.

reactants(self, int i_reaction)¶: The reactants portion of the reaction equation

reaction(self, int i_reaction)¶: Return a Reaction object representing the reaction with index i_reaction. Changes to this object do not affect the Kinetics or Solution object until the modify_reaction function is called.

reaction_equation(self, int i_reaction)¶: The equation for the specified reaction. See also reaction_equations.

reaction_equations(self, indices=None)¶

Returns a list containing the reaction equation for all reactions in the mechanism (if indices is unspecified) or the equations for each reaction in the sequence indices. For example:

>>> gas.reaction_equations()
['2 O + M <=> O2 + M', 'O + H + M <=> OH + M', 'O + H2 <=> H + OH', ...]
>>> gas.reaction_equations([2,3])
['O + H + M <=> OH + M', 'O + H2 <=> H + OH']

InterfaceKinetics ¶

class cantera.InterfaceKinetics(infile='', name='', adjacent=(), *args, **kwargs)¶

Bases: cantera._cantera.Kinetics

A kinetics manager for heterogeneous reaction mechanisms. The reactions are assumed to occur at an interface between bulk phases.

advance_coverages(self, double dt, double rtol=1e-7, double atol=1e-14, double max_step_size=0, int max_steps=20000, int max_error_test_failures=7)¶: This method carries out a time-accurate advancement of the surface coverages for a specified amount of time.

advance_coverages_to_steady_state(self)¶: This method advances the surface coverages to steady state.

get_creation_rates(self, phase)¶: Creation rates for each species in phase phase. Use the creation_rates property to get the creation rates for species in all phases.

get_destruction_rates(self, phase)¶: Destruction rates for each species in phase phase. Use the destruction_rates property to get the destruction rates for species in all phases.

get_net_production_rates(self, phase)¶: Net production rates for each species in phase phase. Use the net_production_rates property to get the net_production rates for species in all phases.

phase_index(self, phase)¶: Get the index of the phase phase, where phase may specified using the phase object, the name, or the index itself.

Reactions ¶

These classes contain the definition of a single reaction and its associated rate expression, independent of a specific Kinetics object.

Reaction ¶

class cantera.Reaction(reactants='', products='')¶

Bases: object

A class which stores data about a reaction and its rate parameterization so that it can be added to a Kinetics object.

Parameters

reactants – Value used to set reactants
products – Value used to set products

The static methods listFromFile, listFromYaml, listFromCti, and listFromXml can be used to create lists of Reaction objects from existing definitions in the YAML, CTI, or XML formats. All of the following will produce a list of the 325 reactions which make up the GRI 3.0 mechanism:

R = ct.Reaction.listFromFile('gri30.yaml', gas)
R = ct.Reaction.listFromCti(open('path/to/gri30.cti').read())
R = ct.Reaction.listFromXml(open('path/to/gri30.xml').read())

where gas is a Solution object with the appropriate thermodynamic model, which is the ideal-gas model in this case.

The static method listFromYaml can be used to create lists of Reaction objects from a YAML list:

rxns = '''
  - equation: O + H2 <=> H + OH
    rate-constant: {A: 3.87e+04, b: 2.7, Ea: 6260.0}
  - equation: O + HO2 <=> OH + O2
    rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
'''
R = ct.Reaction.listFromYaml(rxns, gas)

The methods fromYaml, fromCti, and fromXml can be used to create individual Reaction objects from definitions in these formats. In the case of using YAML or CTI definitions, it is important to verify that either the pre-exponential factor and activation energy are supplied in SI units, or that they have their units specified:

R = ct.Reaction.fromYaml('''{equation: O + H2 <=> H + OH,
        rate-constant: {A: 3.87e+04 cm^3/mol/s, b: 2.7, Ea: 6260 cal/mol}}''',
        gas)

R = ct.Reaction.fromCti('''reaction('O + H2 <=> H + OH',
        [3.87e1, 2.7, 2.619184e7])''')

R = ct.Reaction.fromCti('''reaction('O + H2 <=> H + OH',
                [(3.87e4, 'cm3/mol/s'), 2.7, (6260, 'cal/mol')])''')

ID¶: Get/Set the identification string for the reaction, which can be used in filtering operations.

allow_negative_orders¶: Get/Set a flag which is True if negative reaction orders are allowed. Default is False.

allow_nonreactant_orders¶: Get/Set a flag which is True if reaction orders can be specified for non-reactant species. Default is False.

duplicate¶: Get/Set a flag which is True if this reaction is marked as a duplicate or False otherwise.

equation¶: A string giving the chemical equation for this reaction. Determined automatically based on reactants and products.

static fromCti(text)¶: Create a Reaction object from its CTI string representation.

Deprecated since version 2.5: The CTI input format is deprecated and will be removed in Cantera 3.0.

static fromXml(text)¶: Create a Reaction object from its XML string representation.

Deprecated since version 2.5: The XML input format is deprecated and will be removed in Cantera 3.0.

static fromYaml(text, Kinetics kinetics)¶

Create a Reaction object from its YAML string representation.

Parameters

text – The YAML reaction string
kinetics – A Kinetics object whose associated phase(s) contain the species involved in the reaction.

static listFromCti(text)¶: Create a list of Reaction objects from all the reactions defined in a CTI string.

Deprecated since version 2.5: The CTI input format is deprecated and will be removed in Cantera 3.0.

static listFromFile(filename, Kinetics kinetics=None, section=u'reactions')¶

Create a list of Reaction objects from all of the reactions defined in a YAML, CTI, or XML file.

For YAML input files, a Kinetics object is required as the second argument, and reactions from the section section will be returned.

Directories on Cantera’s input file path will be searched for the specified file.

In the case of an XML file, the <reactions> nodes are assumed to be children of the <reactionsData> node in a document with a <ctml> root node, as in the XML files produced by conversion from CTI files.

Deprecated since version 2.5: The CTI and XML input formats are deprecated and will be removed in Cantera 3.0.

static listFromXml(text)¶: Create a list of Reaction objects from all the reaction defined in an XML string. The <reaction> nodes are assumed to be children of the <reactionData> node in a document with a <ctml> root node, as in the XML files produced by conversion from CTI files.

Deprecated since version 2.5: The XML input format is deprecated and will be removed in Cantera 3.0.

static listFromYaml(text, Kinetics kinetics)¶: Create a list of Reaction objects from all the reactions defined in a YAML string.

orders¶: Get/Set the reaction order with respect to specific species as a dict with species names as the keys and orders as the values, or as a composition string. By default, mass-action kinetics is assumed, with the reaction order for each reactant species equal to each its stoichiometric coefficient.

product_string¶: A string representing the products side of the chemical equation for this reaction. Determined automatically based on products.

products¶: Get/Set the products in this reaction as a dict where the keys are species names and the values, are the stoichiometric coefficients, e.g. {'CH3':1, 'H2O':1}, or as a composition string, e.g. 'CH3:1, H2O:1'.

reactant_string¶: A string representing the reactants side of the chemical equation for this reaction. Determined automatically based on reactants.

reactants¶: Get/Set the reactants in this reaction as a dict where the keys are species names and the values, are the stoichiometric coefficients, e.g. {'CH4':1, 'OH':1}, or as a composition string, e.g. 'CH4:1, OH:1'.

reversible¶: Get/Set a flag which is True if this reaction is reversible or False otherwise.

ElementaryReaction ¶

class cantera.ElementaryReaction(reactants='', products='')¶

Bases: cantera._cantera.Reaction

A reaction which follows mass-action kinetics with a modified Arrhenius reaction rate.

allow_negative_pre_exponential_factor¶: Get/Set whether the rate coefficient is allowed to have a negative pre-exponential factor.

rate¶: Get/Set the Arrhenius rate coefficient for this reaction.

ThreeBodyReaction ¶

class cantera.ThreeBodyReaction(reactants='', products='')¶

Bases: cantera._cantera.ElementaryReaction

A reaction with a non-reacting third body “M” that acts to add or remove energy from the reacting species.

default_efficiency¶: Get/Set the default third-body efficiency for this reaction, used for species used for species not in efficiencies.

efficiencies¶: Get/Set a dict defining non-default third-body efficiencies for this reaction, where the keys are the species names and the values are the efficiencies.

efficiency(self, species)¶: Get the efficiency of the third body named species considering both the default efficiency and species-specific efficiencies.

FalloffReaction ¶

class cantera.FalloffReaction(reactants='', products='')¶

Bases: cantera._cantera.Reaction

A reaction that is first-order in [M] at low pressure, like a third-body reaction, but zeroth-order in [M] as pressure increases.

allow_negative_pre_exponential_factor¶: Get/Set whether the rate coefficient is allowed to have a negative pre-exponential factor.

default_efficiency¶: Get/Set the default third-body efficiency for this reaction, used for species used for species not in efficiencies.

efficiencies¶: Get/Set a dict defining non-default third-body efficiencies for this reaction, where the keys are the species names and the values are the efficiencies.

efficiency(self, species)¶: Get the efficiency of the third body named species considering both the default efficiency and species-specific efficiencies.

falloff¶: Get/Set the Falloff function used to blend the high- and low-pressure rate coefficients

high_rate¶: Get/Set the Arrhenius rate constant in the high-pressure limit

low_rate¶: Get/Set the Arrhenius rate constant in the low-pressure limit

ChemicallyActivatedReaction ¶

class cantera.ChemicallyActivatedReaction(reactants='', products='')¶

Bases: cantera._cantera.FalloffReaction

A reaction where the rate decreases as pressure increases due to collisional stabilization of a reaction intermediate. Like a FalloffReaction, except that the forward rate constant is written as being proportional to the low- pressure rate constant.

PlogReaction ¶

class cantera.PlogReaction(reactants='', products='')¶

Bases: cantera._cantera.Reaction

A pressure-dependent reaction parameterized by logarithmically interpolating between Arrhenius rate expressions at various pressures.

rates¶: Get/Set the rate coefficients for this reaction, which are given as a list of (pressure, Arrhenius) tuples.

ChebyshevReaction ¶

class cantera.ChebyshevReaction(reactants='', products='')¶

Bases: cantera._cantera.Reaction

A pressure-dependent reaction parameterized by a bivariate Chebyshev polynomial in temperature and pressure.

Pmax¶: Maximum pressure [Pa] for the Chebyshev fit

Pmin¶: Minimum pressure [Pa] for the Chebyshev fit

Tmax¶: Maximum temperature [K] for the Chebyshev fit

Tmin¶: Minimum temperature [K] for the Chebyshev fit

coeffs¶: 2D array of Chebyshev coefficients of size (nTemperature, nPressure).

nPressure¶: Number of pressures over which the Chebyshev fit is computed

nTemperature¶: Number of temperatures over which the Chebyshev fit is computed

set_parameters(self, Tmin, Tmax, Pmin, Pmax, coeffs)¶: Simultaneously set values for Tmin, Tmax, Pmin, Pmax, and coeffs.

InterfaceReaction ¶

class cantera.InterfaceReaction(reactants='', products='')¶

Bases: cantera._cantera.ElementaryReaction

A reaction occurring on an Interface (i.e. a surface or an edge)

coverage_deps¶: Get/Set a dict containing adjustments to the Arrhenius rate expression dependent on surface species coverages. The keys of the dict are species names, and the values are tuples specifying the three coverage parameters (a, m, E) which are the modifiers for the pre-exponential factor [m, kmol, s units], the temperature exponent [nondimensional], and the activation energy [J/kmol], respectively.

is_sticking_coefficient¶: Get/Set a boolean indicating if the rate coefficient for this reaction is expressed as a sticking coefficient rather than the forward rate constant.

sticking_species¶: The name of the sticking species. Needed only for reactions with multiple non-surface reactant species, where the sticking species is ambiguous.

use_motz_wise_correction¶: Get/Set a boolean indicating whether to use the correction factor developed by Motz & Wise for reactions with high (near-unity) sticking coefficients when converting the sticking coefficient to a rate coefficient.

Auxilliary Reaction Data ¶

Arrhenius ¶

class cantera.Arrhenius(A, b, E)¶

Bases: object

A reaction rate coefficient which depends on temperature only and follows the modified Arrhenius form:

\[k_f = A T^b \exp{-\tfrac{E}{RT}}\]

where A is the pre_exponential_factor, b is the temperature_exponent, and E is the activation_energy.

activation_energy¶: The activation energy E [J/kmol].

pre_exponential_factor¶: The pre-exponential factor A in units of m, kmol, and s raised to powers depending on the reaction order.

temperature_exponent¶: The temperature exponent b.

Falloff ¶

class cantera.Falloff(coeffs=(), init=True)¶

Bases: object

A parameterization used to describe the fall-off in reaction rate constants due to intermolecular energy transfer. These functions are used by reactions defined using the FalloffReaction and ChemicallyActivatedReaction classes.

This base class implements the simple falloff function \(F(T,P_r) = 1.0\).

Parameters

params – Not used for the “simple” falloff parameterization.
init – Used internally when wrapping Falloff objects returned from C++.

parameters¶: The array of parameters used to define this falloff function.

type¶: A string defining the type of the falloff parameterization

TroeFalloff ¶

class cantera.TroeFalloff(coeffs=(), init=True)¶

Bases: cantera._cantera.Falloff

The 3- or 4-parameter Troe falloff function.

Parameters: params – An array of 3 or 4 parameters: \([a, T^{***}, T^*, T^{**}]\) where the final parameter is optional (with a default value of 0).

SriFalloff ¶

class cantera.SriFalloff(coeffs=(), init=True)¶

Bases: cantera._cantera.Falloff

The 3- or 5-parameter SRI falloff function.

Parameters: params – An array of 3 or 5 parameters: \([a, b, c, d, e]\) where the last two parameters are optional (with default values of 1 and 0, respectively).

Reaction Path Analysis ¶

ReactionPathDiagram ¶

class cantera.ReactionPathDiagram(Kinetics kin, str element)¶

Bases: object

ReactionPathDiagram(Kinetics kin, unicode element)

Create a reaction path diagram for the fluxes of the element element according the the net reaction rates determined by the Kinetics object kin.

add(self, ReactionPathDiagram other)¶: Add fluxes from other to this diagram

arrow_width¶: Get/Set the arrow width. If < 0, then scale with flux value.

bold_color¶: Get/Set the color for bold lines

bold_threshold¶: Get/Set the minimum relative flux for bold lines

build(self, verbose=False)¶: Build the reaction path diagram. Called automatically by methods which return representations of the diagram, e.g. write_dot().

dashed_color¶: Get/Set the color for dashed lines

display_only(self, int k)¶

dot_options¶: Get/Set options for the ‘dot’ program

flow_type¶: Get/Set the way flows are drawn. Either ‘NetFlow’ or ‘OneWayFlow’

font¶: Get/Set the name of the font used

get_data(self)¶: Get a (roughly) human-readable representation of the reaction path diagram.

get_dot(self)¶: Return a string containing the reaction path diagram formatted for use by Graphviz’s ‘dot’ program.

label_threshold¶: Get/Set the minimum relative flux for labels

log¶: Logging messages generated while building the reaction path diagram

normal_color¶: Get/Set the color for normal-weight lines

normal_threshold¶: Get/Set the maximum relative flux for dashed lines

scale¶: Get/Set the scaling factor for the fluxes. Set to -1 to normalize by the maximum net flux.

show_details¶: Get/Set whether to show the details of which reactions contribute to the flux.

threshold¶: Get/Set the threshold for the minimum flux relative value that will be plotted.

title¶: Get/Set the diagram title

write_dot(self, filename)¶: Write the reaction path diagram formatted for use by Graphviz’s ‘dot’ program to the file named filename.

Chemical Kinetics¶

Kinetics Managers ¶

Kinetics ¶

InterfaceKinetics ¶

Reactions ¶

Reaction ¶

ElementaryReaction ¶

ThreeBodyReaction ¶

FalloffReaction ¶

ChemicallyActivatedReaction ¶

PlogReaction ¶

ChebyshevReaction ¶

InterfaceReaction ¶

Auxilliary Reaction Data ¶

Arrhenius ¶

Falloff ¶

TroeFalloff ¶

SriFalloff ¶

Reaction Path Analysis ¶

ReactionPathDiagram ¶

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