libICEpost.src.thermophysicalModels.specie.reactions.ReactionModel

@author: F. Ramognino <federico.ramognino@polimi.it> Last update: 01/02/2024

Defines classes to handel reaction of mixtures involving multiple simple reactions

Content of the package:

ReactionModel (module): Base class
Stoichiometry (module): Combustion with infinitely fast combustion through balancing of stoichiometry
Equilibrium (module): Computation of combustion products based on equilibrium
Inhert (module): Non-reacting mixture
DissociationModel (module): Defines classes to handel dissociation of specie in a mixture. Used in the Stoichiometry reaction model to impose dissociation of molecules.

Submodules

Classes

`ReactionModel`	Defines classes to handel reaction of mixtures involving multiple simple reactions
`Stoichiometry`	Reaction model of fuel combustion with infinitely fast chemistry
`Equilibrium`	Reaction model based on computation of chemical equilibrium which CANTERA.
`Inhert`	Inhert mixture (no reactions)

Package Contents

class libICEpost.src.thermophysicalModels.specie.reactions.ReactionModel.ReactionModel(reactants: libICEpost.src.thermophysicalModels.specie.specie.Mixture.Mixture, *, state: libICEpost.src.thermophysicalModels.thermoModels.ThermoState.ThermoState = None)[source]

Bases: libICEpost.src.base.BaseClass.BaseClass

Defines classes to handel reaction of mixtures involving multiple simple reactions

reactants

The mixture of the reactants

Type:: Mixture

products

The mixture of products of the reaction

Type:: Mixture

reactions

Database of oxidation reactions. Reference to database.chemistry.reactions[ReactionType]

Type:: _Database

_ReactionType: str: The type for reactions to lookup for in the database

_reactants: libICEpost.src.thermophysicalModels.specie.specie.Mixture.Mixture: The mixture of reactants

_products: libICEpost.src.thermophysicalModels.specie.specie.Mixture.Mixture: The mixture of products

_state: libICEpost.src.thermophysicalModels.thermoModels.ThermoState.ThermoState | None: The last thermodynamic state used to update the reaction model

property reactants: libICEpost.src.thermophysicalModels.specie.specie.Mixture.Mixture: The mixture of reactants

property products: The mixture of products

property reactions: The database with the avaliabe reactions

property ReactionType: Name of the reactions used

property state: The last thermodynamic state used to update the reaction model

_reactions

update(reactants: libICEpost.src.thermophysicalModels.specie.specie.Mixture.Mixture = None, *, state: libICEpost.src.thermophysicalModels.thermoModels.ThermoState.ThermoState = None) → bool[source]

Method to update the reactants data based on the mixture composition (interface).

Parameters:

reactants (Mixture, optional) – Mixture of reactants if to be changed. Defaults to None.
state (ThermoState, optional) – Thermodynamic state to update the reaction model.

Returns:

if something changed

Return type:

bool

abstractmethod _update(reactants: libICEpost.src.thermophysicalModels.specie.specie.Mixture.Mixture = None, *, state: libICEpost.src.thermophysicalModels.thermoModels.ThermoState.ThermoState = None) → bool[source]

Method to update the reactants based on the mixture composition (implementation).

Parameters:

reactants (Mixture, optional) – Mixture of reactants if to be changed. Defaults to None.
state (ThermoState) – Thermodynamic state to update the reaction model.

Returns:

if something changed

Return type:

bool

class libICEpost.src.thermophysicalModels.specie.reactions.ReactionModel.Stoichiometry(reactants: libICEpost.src.thermophysicalModels.specie.specie.Mixture.Mixture, *, oxidizer: libICEpost.src.thermophysicalModels.specie.specie.Molecule.Molecule = database.chemistry.specie.Molecules.O2, dissociationModels: Iterable[libICEpost.src.thermophysicalModels.specie.reactions.ReactionModel.DissociationModel.DissociationModel.DissociationModel] = None)[source]

Bases: libICEpost.src.thermophysicalModels.specie.reactions.ReactionModel.ReactionModel.ReactionModel

Reaction model of fuel combustion with infinitely fast chemistry

TODO: Extend to handle a generic reaction set, where there might be more then one oxidizer

Molecule The oxidiser

reactants: (Mixture) The mixture of the reactants

products: (Mixture) The mixture of products of the reaction

reactions: (_Database) Database of oxidation reactions. Reference to database.chemistry.reactions

_ReactionType: str = 'StoichiometricReaction': The type for reactions to lookup for in the database

_productsPreDissociation: libICEpost.src.thermophysicalModels.specie.specie.Mixture.Mixture: The combustion products before applying the dissociation models

dissociationModels: list[libICEpost.src.thermophysicalModels.specie.reactions.ReactionModel.DissociationModel.DissociationModel.DissociationModel]: A list of the dissociation models to apply

property fuel: The sub-mixture of reactants with the fuels

property oxidizer: The oxidizer

classmethod fromDictionary(dictionary)[source]

Construct from dictionary.

Parameters:

dictionary (dict) –

The dictionary from which constructing, containing: reactants (Mixture): the mixture of reactants oxidiser (Molecule): the oxidizer dissociationModels (dict[str:dict]): Construction dictionaries for dissociation models in the form: {

<DissociationModelType>: construction dictionary for the specific model …

}

_oxidizer

_updateFuels()[source]: Update list of fuels

_update(reactants: libICEpost.src.thermophysicalModels.specie.specie.Mixture.Mixture = None, *, state: libICEpost.src.thermophysicalModels.thermoModels.ThermoState.ThermoState = None) → bool[source]

Method to update the products.

Parameters:

reactants (Mixture, optional) – Update mixture of reactants. Defaults to None.
state (ThermoState, optional) – Thermodynamic state to update the reaction model. (NOT USED)

Returns:

if something changed

Return type:

bool

class libICEpost.src.thermophysicalModels.specie.reactions.ReactionModel.Equilibrium(reactants: libICEpost.src.thermophysicalModels.specie.specie.Mixture.Mixture, mechanism: str, *, method: Literal['average', 'adiabatiFlame', 'burntGas'], state: libICEpost.src.thermophysicalModels.thermoModels.ThermoState.ThermoState)[source]

Bases: libICEpost.src.thermophysicalModels.specie.reactions.ReactionModel.ReactionModel.ReactionModel

Reaction model based on computation of chemical equilibrium which CANTERA.

oxidiser

The oxidiser

Type:: Molecule

reactants

The mixture of the reactants

Type:: Mixture

products

The mixture of products of the reaction

Type:: Mixture

specie

The molecules to consider in the equilibrium

Type:: list[Molecule]

mechanism

The path where the mechanism in yaml is stored

Type:: str

_ReactionType: str = None: The type for reactions to lookup for in the database

_reactor: cantera.composite.Solution: The ractor used to compute equilibrium in CANTERA

_mechamism: str: The path of the mechanism

classmethod fromDictionary(dictionary: dict)[source]

Constructs from dictionary

Parameters:: dictionary (dict) – The dictionary from which constructing: reactants (Mixture): the mixture of reactants mechanism (str): The path where is stored the chemical mechanism to use (yaml)

property mechanism: str: The path where the mechanism is stored.

property method: The method used to compute the equilibrium.

_mechanism

_method

_update(reactants: libICEpost.src.thermophysicalModels.specie.specie.Mixture.Mixture = None, *, state: libICEpost.src.thermophysicalModels.thermoModels.ThermoState.ThermoState) → bool[source]

Method to update the products.

Parameters:

reactants (Mixture, optional) – Update mixture of reactants. Defaults to None.
state (ThermoState) – Thermodynamic state to update the reaction model.

Returns:

wether the system was updated

Return type:

bool

class libICEpost.src.thermophysicalModels.specie.reactions.ReactionModel.Inhert(reactants: libICEpost.src.thermophysicalModels.specie.specie.Mixture.Mixture)[source]

Bases: libICEpost.src.thermophysicalModels.specie.reactions.ReactionModel.ReactionModel.ReactionModel

Inhert mixture (no reactions)

(Mixture) The mixture of the reactants

products: (Mixture) The mixture of products of the reaction

_ReactionType: str = None: The type for reactions to lookup for in the database

classmethod fromDictionary(dictionary)[source]

Constuct from dictionary.

Parameters:: dictionary (dict) – The dictionary from which constructing, containing: reactants (Mixture): the mixture of reactants

_products: The mixture of products

_update(reactants: libICEpost.src.thermophysicalModels.specie.specie.Mixture.Mixture = None, *, state: libICEpost.src.thermophysicalModels.thermoModels.ThermoState.ThermoState = None) → bool[source]

Method to update the products.

Parameters:

reactants (Mixture, optional) – Update mixture of reactants. Defaults to None.
state (ThermoState, optional) – Thermodynamic state to update the reaction model. (NOT USED)

Returns:

if something changed

Return type:

bool