m_reac Module Reference

Module containing the objects and methods to process chemical reactions. More...

Public Member Functions
subroutine	read_reactions_file ()
	Interface to initialize spec type from element type (species). Then call reac_readreac routine and create reac type called reactions. More...
subroutine	reac_readreac (wkdir, reacfile, sp, re)
	Read the input reactions.dat file and parse each reaction. More...
subroutine	reac_reacinfo (re)
	Print information on the reactions. More...
subroutine	reac_testreac (sp, re)
	Tests if the reaction is kept or not by comparing the reactants and the species list. More...
subroutine	old_reac_rrate (rtype, ncoeff, coeff, T, P, T_o, N_o, k_r)
	Calculates the reaction rate for a given reaction type. More...
subroutine	old_reac_getthirdspec (sp, ptr, nnr, nr, nnu, nu, nc, idx)
	Gives the concentration of the third reactant in a 3-species reaction. More...
subroutine	reac_fillmatrix (sp, re, nr, nu, T, P)
	Fills the reaction matrix Mij and the reaction explicit vector Si. More...
subroutine	reac_photodiss (sp, re, flux)
subroutine	reac_printinfo (re, unb)

Detailed Description

Module containing the objects and methods to process chemical reactions.

Defines the types and the data structure containing the list of the reactions and their properties. Reactions module.

Todo:

Add nreactants to the type one_reaction

Member Function/Subroutine Documentation

subroutine m_reac::old_reac_getthirdspec	(	type(spec)	sp,
		type(one_reaction), pointer	ptr,
			nnr,
			nr,
			nnu,
			nu,
			nc,
			idx
	)

Gives the concentration of the third reactant in a 3-species reaction.

If there is no third reactant, the output is 1. If the 3rd reactant is a catalytic species "M" then the concentration of species N2 and O2 are added and the resulting value is returned.

Parameters

sp	Pointer to the current species list
ptr	Pointer to the current reaction
ptr	Number of reactants in the reaction
ptr	Number of species resolved in the code
ptr	Number of species non-resolved (given by a model)
ptr	Concentations of the resolved species
ptr	Concentration of the non-resolved species
ptr	Ouput value [ 1:No 3rd reactant | nc:concentration of the 3rd reactant ]
ptr	Index of the 3rd reactant

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subroutine m_reac::old_reac_rrate	(		rtype,
			ncoeff,
			coeff,
			T,
			P,
		real	T_o,
		real	N_o,
			k_r
	)

Calculates the reaction rate for a given reaction type.

The following are the reactions available:

Additional included functions:

• H: Is the same as 'B' but for two temperature ranges. The first coefficient corresponds to the threshold temperature.
• I: Is the same as 'G' but for two temperature ranges. The first coefficient corresponds to the threshold temperature.
• P#: Correspond to specially included polynomials for specific reactions. The first coefficient corresponds to the activation temperature of the reaction.

Todo:

Find a better generic way to treat polynomials with temperature ranges

Parameters

n_o	Reaction rate
n_o	Auxiliar variable

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subroutine m_reac::reac_fillmatrix	(	type(spec)	sp,
		type(reac)	re,
			nr,
			nu,
			T,
			P
	)

Fills the reaction matrix Mij and the reaction explicit vector Si.

Gives the reaction matrix Mij, the explicit production vector Pi, and the explicit loss vector Lini. The total explicit chemical vector is: Si = Pi - Lini. In addition the subroutine computes the vectors lij and pij containing the contribution of each species to the production or loss of other species. This is usefull for the analysis of the kinetic scheme.

Todo:

This procedure must be made only once. Create a structure and a subroutine that associates directly i,j,m,k in order to make only a multiplication!

Parameters

re	Local temperature
re	Local pressure
re	Concentrations of the resolved species
re	Concentrations of the non resolved species

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subroutine m_reac::reac_reacinfo

(

type(reac)

re

)

Print information on the reactions.

Author

subroutine m_reac::reac_readreac	(		wkdir,
			reacfile,
		type(spec)	sp,
		type(reac)	re
	)

Read the input reactions.dat file and parse each reaction.

Author

Todo:

What happens when ions have multiple charges? e.g. NO^++ ?

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subroutine m_reac::reac_testreac	(	type(spec)	sp,
		type(reac)	re
	)

Tests if the reaction is kept or not by comparing the reactants and the species list.

Author

If one of the reactants corresponds to a catalyst "M", the subroutine checks if one of the two catalytic species (O2, N2) is given in the list.

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subroutine m_reac::read_reactions_file

(

)

Interface to initialize spec type from element type (species). Then call reac_readreac routine and create reac type called reactions.

Author

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The documentation for this module was generated from the following file:

• dir.module/m_reac.f90