FELiCS.Equation.Reactions.GlobalReaction

FELiCS.Equation.Reactions.GlobalReaction#

Module Contents#

Classes#

GlobalReaction

Represents a global one-step chemical reaction mechanism.
class FELiCS.Equation.Reactions.GlobalReaction.GlobalReaction(reaction_mechanism)#

Represents a global one-step chemical reaction mechanism.

This class encapsulates the parameters and methods required to model a global reaction, including reading reaction data, computing mean fields, and handling heat release.

Initialize the GlobalReaction object

Parameters:

reaction_mechanism (dict) – Dictionary containing reaction mechanism parameters.

Variables:

  • mixtureDirectory (str) – Directory name for mixture data.

  • speciesDirectory (str) – Directory name for species data.

  • A (float or None) – Pre-exponential factor for the reaction.

  • Ta (float or None) – Activation temperature.

  • a (float or None) – Stoichiometric coefficient for oxygen.

  • b (float or None) – Stoichiometric coefficient for carbon.

  • beta (float or None) – Temperature exponent.

  • h0 (float or None) – Heat of reaction.

  • st_C (float or None) – Stoichiometric coefficient for carbon species.

  • st_O (float or None) – Stoichiometric coefficient for oxygen species.

  • WO (float or None) – Molecular weight of oxygen.

  • WC (float or None) – Molecular weight of carbon.

  • reactionName (str) – Name of the reaction.

  • Q (dolfinx.fem.Function or None) – Mean field reaction rate.

  • i_rho (int or None) – Index of density in solution list.

  • i_C (int or None) – Index of CH4 in solution list.

ReadReactionDict(reaction)#

Reads reaction parameters from a dictionary and updates class attributes.

Parameters:

reaction (dict) – Dictionary containing reaction parameters.

Notes

This method sets the reaction coefficients and molecular weights based on the provided reaction dictionary.

computeMeanField(mean, ele)#

Computes the mean field reaction rate and interpolates it as a function.

Parameters:

  • mean (object) – Object containing mean flow properties (e.g., temperature, density, species mass fractions).

  • ele (dolfinx.fem.FunctionSpace) – Function space for interpolation.

Returns:

Q – Interpolated mean field reaction rate.

Return type:

dolfinx.fem.Function

Notes

Uses the reaction parameters and mean flow properties to construct the reaction rate expression.

addReaction(mean, testf, fluc, solutionList)#

Adds the reaction term to the weak form.

Parameters:

  • mean (object) – Object containing mean flow properties.

  • testf (list) – List of test functions.

  • fluc (object) – Object containing fluctuation properties.

  • solutionList (list of str) – List of solution variable names.

Returns:

reaction_term – Weak form expression for the reaction term.

Return type:

ufl.Form

Notes

The method computes the indices for relevant variables and constructs the weak form using the reaction rate and heat release.

dQ_(mean, fluc)#

Computes the fluctuation of the reaction rate.

Parameters:

  • mean (object) – Object containing mean flow properties.

  • fluc (object) – Object containing fluctuation properties.

Returns:

dQ – Fluctuation of the reaction rate.

Return type:

float

Notes

The calculation uses stoichiometric coefficients and mean/fluctuation values for temperature and species.

postHeatRelease(mean, prho, pCH4, ele)#

Computes the post-processed heat release form.

Parameters:

  • mean (object) – Object containing mean flow properties.

  • prho (float) – Perturbation in density.

  • pCH4 (float) – Perturbation in CH4 mass fraction.

  • ele (dolfinx.fem.FunctionSpace) – Function space for interpolation.

Notes

The ele parameter is included for compatibility with the original method signature; however, it is not used in this mehtod.

Returns:

heat_release_field – Interpolated post-processed heat release form.

Return type:

dolfinx.fem.Function

postdQ(mean, prho, pCH4)#

Computes the post-processed fluctuation of the reaction rate.

Parameters:

  • mean (object) – Object containing mean flow properties.

  • prho (float) – Perturbation in density.

  • pCH4 (float) – Perturbation in CH4 mass fraction.

Returns:

dQ – Post-processed fluctuation of the reaction rate.

Return type:

float

Contents