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| | ThreeBodyReaction (const unsigned int n_species, const std::string &equation, const bool &reversible=true, const KineticsModel::KineticsModel kin=KineticsModel::KOOIJ) |
| | Construct a single reaction mechanism. More...
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| | ~ThreeBodyReaction () |
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| template<typename StateType , typename VectorStateType > |
| StateType | compute_forward_rate_coefficient (const VectorStateType &molar_densities, const KineticsConditions< StateType, VectorStateType > &conditions) const |
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| template<typename StateType , typename VectorStateType > |
| void | compute_forward_rate_coefficient_and_derivatives (const VectorStateType &molar_densities, const KineticsConditions< StateType, VectorStateType > &conditions, StateType &kfwd, StateType &dkfwd_dT, VectorStateType &dkfwd_dX) const |
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| unsigned int | n_species () const |
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| const std::string & | equation () const |
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| const std::string & | id () const |
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| void | set_id (const std::string &id) |
| | set the reaction id. More...
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| ReactionType::ReactionType | type () const |
| | Type of reaction. More...
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| void | set_type (const ReactionType::ReactionType type) |
| | Set the type of reaction. More...
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| void | set_reversibility (const bool reversible) |
| | Set the reversibility of reaction. More...
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| KineticsModel::KineticsModel | kinetics_model () const |
| | Model of kinetics. More...
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| void | set_kinetics_model (const KineticsModel::KineticsModel kin) |
| | Set the model of kinetics. More...
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| bool | initialized () const |
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| void | set_parameter_of_rate (KineticsModel::Parameters parameter, CoeffType new_value, unsigned int n_reaction=0, const std::string &unit="SI") |
| | reset a parameter from the rate constant More...
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| void | set_parameter_of_rate (KineticsModel::Parameters parameter, CoeffType new_value, unsigned int n_reaction, int l, const std::string &unit="SI") |
| | reset a parameter from the rate constant, vector parameters More...
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| CoeffType | get_parameter_of_rate (KineticsModel::Parameters parameter, unsigned int n_reaction=0, const std::string &unit="SI") const |
| | get a parameter from the rate constant More...
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| CoeffType | get_parameter_of_rate (KineticsModel::Parameters parameter, unsigned int n_reaction, const std::string &unit, int l) const |
| | get a parameter from the rate constant, vectorized version More...
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| void | set_parameter_of_chemical_process (ReactionType::Parameters parameter, CoeffType new_value, unsigned int species=std::numeric_limits< unsigned int >::max()) |
| | reset a parameter from the chemical process More...
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| CoeffType | get_parameter_of_chemical_process (ReactionType::Parameters parameter, unsigned int species=std::numeric_limits< unsigned int >::max()) const |
| | get a parameter from the chemical process More...
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| bool | reversible () const |
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| unsigned int | n_reactants () const |
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| unsigned int | n_products () const |
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| const std::string & | reactant_name (const unsigned int r) const |
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| const std::string & | product_name (const unsigned int p) const |
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| unsigned int | reactant_id (const unsigned int r) const |
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| unsigned int | product_id (const unsigned int p) const |
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| unsigned int | reactant_stoichiometric_coefficient (const unsigned int r) const |
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| unsigned int | product_stoichiometric_coefficient (const unsigned int p) const |
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| CoeffType | reactant_partial_order (const unsigned int r) const |
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| CoeffType | product_partial_order (const unsigned int p) const |
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| void | add_reactant (const std::string &name, const unsigned int r_id, const unsigned int stoichiometric_coeff, const CoeffType partial_order=std::numeric_limits< CoeffType >::infinity()) |
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| void | add_product (const std::string &name, const unsigned int p_id, const unsigned int stoichiometric_coeff, const CoeffType partial_order=std::numeric_limits< CoeffType >::infinity()) |
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| void | clear_reactant () |
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| void | clear_product () |
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| void | set_efficiency (const std::string &, const unsigned int s, const CoeffType efficiency) |
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| CoeffType | get_efficiency (const unsigned int s) const |
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| CoeffType | efficiency (const unsigned int s) const |
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| void | initialize (unsigned int index=0) |
| | Computes derived quantities. More...
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| int | gamma () const |
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| StateType | equilibrium_constant (const StateType &P0_RT, const VectorStateType &h_RT_minus_s_R) const |
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| void | equilibrium_constant_and_derivative (const StateType &T, const StateType &P0_RT, const VectorStateType &h_RT_minus_s_R, const VectorStateType &ddT_h_RT_minus_s_R, StateType &keq, StateType &dkeq_dT) const |
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| StateType | compute_forward_rate_coefficient (const VectorStateType &molar_densities, const StateType &temp) const |
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| void | compute_forward_rate_coefficient_and_derivatives (const VectorStateType &molar_densities, const StateType &temp, StateType &kfwd, StateType &dkfwd_dT, VectorStateType &dkfwd_dX) const |
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| StateType | compute_rate_of_progress (const VectorStateType &molar_densities, const KineticsConditions< StateType, VectorStateType > &conditions, const StateType &P0_RT, const VectorStateType &h_RT_minus_s_R) const |
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| StateType | compute_rate_of_progress (const VectorStateType &molar_densities, const StateType &temp, const StateType &P0_RT, const VectorStateType &h_RT_minus_s_R) const |
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| void | compute_rate_of_progress_and_derivatives (const VectorStateType &molar_densities, const ChemicalMixture< CoeffType > &, const KineticsConditions< StateType, VectorStateType > &conditions, const StateType &P0_RT, const VectorStateType &h_RT_minus_s_R, const VectorStateType &dh_RT_minus_s_R_dT, StateType &net_reaction_rate, StateType &dnet_rate_dT, VectorStateType &dnet_rate_dX_s) const |
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| void | compute_rate_of_progress_and_derivatives (const VectorStateType &molar_densities, const ChemicalMixture< CoeffType > &chem_mixture, const StateType &temp, const StateType &P0_RT, const VectorStateType &h_RT_minus_s_R, const VectorStateType &dh_RT_minus_s_R_dT, StateType &net_reaction_rate, StateType &dnet_rate_dT, VectorStateType &dnet_rate_dX_s) const |
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const KineticsType< CoeffType,
VectorCoeffType > & | forward_rate (unsigned int ir=0) const |
| | Return const reference to the forward rate object. More...
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KineticsType< CoeffType,
VectorCoeffType > & | forward_rate (unsigned int ir=0) |
| | Return writeable reference to the forward rate object. More...
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| FalloffType & | falloff () |
| | Return writeable reference to the falloff object, test type. More...
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| void | add_forward_rate (KineticsType< CoeffType, VectorCoeffType > *rate) |
| | Add a forward rate object. More...
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| void | swap_forward_rates (unsigned int irate, unsigned int jrate) |
| | Swap two forward rates object. More...
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| unsigned int | n_rate_constants () const |
| | Return the number of rate constant objects. More...
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| void | print (std::ostream &os=std::cout) const |
| | Formatted print, by default to std::cout. More...
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template<typename CoeffType = double>
class Antioch::ThreeBodyReaction< CoeffType >
A single reaction mechanism.
This class encapsulates a three-body reaction process. A three-body process rate constant is defined by the equation
with
being a kinetics model (see base classes Reaction and KineticsType),
the mixture concentration (or pressure, it's equivalent,
in an ideal gas model) and
the concentration of species
. All reactions are assumed to be reversible. By default, the KooijRate kinetics model is used.
We have:
with
the concentration of species
.
Definition at line 64 of file reaction.h.