Chemical Kinetics

n_reactions(g::Union{Solution, Kinetics})

Number of reactions in the mechanism.

n_total_species(g::Union{Solution, Kinetics})

Total number of species across all phases in the Kinetics manager.

reaction_equation(g::Union{Solution, Kinetics}, i::Integer)

Reaction equation string for reaction i (1-based).

reaction_equations(g::Union{Solution, Kinetics})

Vector of all reaction equation strings.

is_reversible(g::Union{Solution, Kinetics}, i::Integer)

Whether reaction i (1-based) is reversible.

delta_entropy(g::Union{Solution, Kinetics})

Entropy change for each reaction [J/kmol/K].

forward_rates_of_progress(g::Union{Solution, Kinetics})

Forward rates of progress for all reactions [kmol/m^3/s].

forward_rate_constants(g::Union{Solution, Kinetics})

Forward rate constants for all reactions.

delta_enthalpy(g::Union{Solution, Kinetics})

Enthalpy change for each reaction [J/kmol].

reverse_rates_of_progress(g::Union{Solution, Kinetics})

Reverse rates of progress for all reactions [kmol/m^3/s].

net_rates_of_progress(g::Union{Solution, Kinetics})

Net rates of progress for all reactions [kmol/m^3/s].

delta_gibbs(g::Union{Solution, Kinetics})

Gibbs free energy change for each reaction [J/kmol].

equilibrium_constants(g::Union{Solution, Kinetics})

Equilibrium constants for all reactions, in concentration units.

net_rates_of_progress!(out, g::Union{Solution, Kinetics})

In-place net_rates_of_progress.

forward_rate_constants!(out, g::Union{Solution, Kinetics})

In-place forward_rate_constants.

equilibrium_constants!(out, g::Union{Solution, Kinetics})

In-place equilibrium_constants.

reverse_rates_of_progress!(out, g::Union{Solution, Kinetics})

In-place reverse_rates_of_progress.

forward_rates_of_progress!(out, g::Union{Solution, Kinetics})

In-place forward_rates_of_progress.

reverse_rate_constants(gas; do_irreversible=false)

Reverse rate constants for all reactions.

net_production_rates(g::Union{Solution, Kinetics})

Net production rates for all species [kmol/m^3/s].

destruction_rates(g::Union{Solution, Kinetics})

Destruction rates for all species [kmol/m^3/s].

creation_rates(g::Union{Solution, Kinetics})

Creation rates for all species [kmol/m^3/s].

destruction_rates!(out, g::Union{Solution, Kinetics})

In-place destruction_rates.

net_production_rates!(out, g::Union{Solution, Kinetics})

In-place net_production_rates.

creation_rates!(out, g::Union{Solution, Kinetics})

In-place creation_rates.

creation_rates_ddP(g::Union{Solution, Kinetics})

Derivative of the creation rates with respect to pressure.

net_rates_of_progress_ddC(g::Union{Solution, Kinetics})

Derivative of the net rates of progress with respect to molar concentration.

destruction_rates_ddP(g::Union{Solution, Kinetics})

Derivative of the destruction rates with respect to pressure.

creation_rates_ddC(g::Union{Solution, Kinetics})

Derivative of the creation rates with respect to molar concentration.

creation_rates_ddT(g::Union{Solution, Kinetics})

Derivative of the creation rates with respect to temperature.

net_production_rates_ddT(g::Union{Solution, Kinetics})

Derivative of the net production rates with respect to temperature.

net_production_rates_ddP(g::Union{Solution, Kinetics})

Derivative of the net production rates with respect to pressure.

destruction_rates_ddT(g::Union{Solution, Kinetics})

Derivative of the destruction rates with respect to temperature.

net_rates_of_progress_ddP(g::Union{Solution, Kinetics})

Derivative of the net rates of progress with respect to pressure.

net_rates_of_progress_ddT(g::Union{Solution, Kinetics})

Derivative of the net rates of progress with respect to temperature.

destruction_rates_ddC(g::Union{Solution, Kinetics})

Derivative of the destruction rates with respect to molar concentration.

net_production_rates_ddC(g::Union{Solution, Kinetics})

Derivative of the net production rates with respect to molar concentration.

net_rates_of_progress_ddT!(out, g::Union{Solution, Kinetics})

In-place net_rates_of_progress_ddT.

creation_rates_ddC!(out, g::Union{Solution, Kinetics})

In-place creation_rates_ddC.

net_production_rates_ddT!(out, g::Union{Solution, Kinetics})

In-place net_production_rates_ddT.

destruction_rates_ddT!(out, g::Union{Solution, Kinetics})

In-place destruction_rates_ddT.

net_rates_of_progress_ddP!(out, g::Union{Solution, Kinetics})

In-place net_rates_of_progress_ddP.

creation_rates_ddP!(out, g::Union{Solution, Kinetics})

In-place creation_rates_ddP.

destruction_rates_ddP!(out, g::Union{Solution, Kinetics})

In-place destruction_rates_ddP.

net_production_rates_ddC!(out, g::Union{Solution, Kinetics})

In-place net_production_rates_ddC.

destruction_rates_ddC!(out, g::Union{Solution, Kinetics})

In-place destruction_rates_ddC.

net_production_rates_ddP!(out, g::Union{Solution, Kinetics})

In-place net_production_rates_ddP.

net_rates_of_progress_ddC!(out, g::Union{Solution, Kinetics})

In-place net_rates_of_progress_ddC.

creation_rates_ddT!(out, g::Union{Solution, Kinetics})

In-place creation_rates_ddT.

net_production_rates_ddX(gas) -> Matrix{Float64}

Dense composition Jacobian d(wdot_k)/dX_j of the net production rates with respect to species mole fractions, size nSpecies x nSpecies.

net_rates_of_progress_ddX(gas) -> Matrix{Float64}

Dense composition Jacobian d(q_i)/dX_j of the net rates of progress, size nReactions x nSpecies.

heat_release_rate(gas) -> Float64

Volumetric heat release rate [W/m^3], -Σ_k h_k · ẇ_k, where h_k are the partial molar enthalpies and ẇ_k the net production rates. Matches Python’s gas.heat_release_rate (the CLib exposes no direct getter).

reactant_stoich_coeff(g::Union{Solution, Kinetics}, k::Integer, i::Integer)

Stoichiometric coefficient of reactant species k (1-based) in reaction i (1-based).

product_stoich_coeff(g::Union{Solution, Kinetics}, k::Integer, i::Integer)

Stoichiometric coefficient of product species k (1-based) in reaction i (1-based).

reactant_stoich_coeffs(g::Union{Solution, Kinetics})

nSpecies × nReactions matrix of reactant stoichiometric coefficients.

product_stoich_coeffs(g::Union{Solution, Kinetics})

nSpecies × nReactions matrix of product stoichiometric coefficients.

multiplier(g::Union{Solution, Kinetics}, i::Integer)

Rate multiplier for reaction i (1-based).

set_multiplier!(g::Union{Solution, Kinetics}, i::Integer, v)

Set the rate multiplier for reaction i (1-based).

delta_standard_enthalpy(g::Union{Solution, Kinetics})

Standard-state enthalpy change for each reaction [J/kmol].

delta_standard_gibbs(g::Union{Solution, Kinetics})

Standard-state Gibbs free energy change for each reaction [J/kmol].

delta_standard_entropy(g::Union{Solution, Kinetics})

Standard-state entropy change for each reaction [J/kmol/K].

forward_rates_of_progress_ddT(g::Union{Solution, Kinetics})

Derivative of the forward rates of progress with respect to temperature.

forward_rates_of_progress_ddP(g::Union{Solution, Kinetics})

Derivative of the forward rates of progress with respect to pressure.

reverse_rates_of_progress_ddC(g::Union{Solution, Kinetics})

Derivative of the reverse rates of progress with respect to molar concentration.

reverse_rates_of_progress_ddP(g::Union{Solution, Kinetics})

Derivative of the reverse rates of progress with respect to pressure.

forward_rates_of_progress_ddC(g::Union{Solution, Kinetics})

Derivative of the forward rates of progress with respect to molar concentration.

reverse_rates_of_progress_ddT(g::Union{Solution, Kinetics})

Derivative of the reverse rates of progress with respect to temperature.

heat_production_rates(gas) -> Vector{Float64}

Per-reaction volumetric heat production rates [W/m^3], -q_i · Δh_i (net rate of progress times reaction enthalpy). Their sum equals heat_release_rate.

Reaction

Wrapper around a Cantera Reaction CLib handle.

reaction(gas, i) -> Reaction

Return reaction i (1-based) from a Kinetics manager as a Reaction.

equation(r::Reaction)

Reaction equation string.

reaction_type(r::Reaction)

Reaction type string (e.g. "reaction", "three-body").

uses_third_body(r::Reaction)

Whether the reaction involves a third body.