Operator CHITRNSP DATE 98/12/29 See alsoCHI1 BMTD CHI2 DMTD TRACHIT DMMU TRACHIS NOESPCHI PECHE NOCOMCHI Procédure CHITRNSP ------------------ CHITRNSP TAB1 ; Description ----------- This procedure enables to execute a coupled calculation transport_ chemistry. The transport uses hybrid mixed finite elements. Contents : ---------- TAB1 is a TABLE type object, subtype 'GEOCHIMIE'. On input, TAB1 is used to define the options and the calculation parameters. On output TAB1 contains the input data and the results of the calculation, so as to restart. The indexes of the TAB1 object are words (written in full words, and in capital letters if they are placed between quotes). Here is their list : ---------------------------------------- Physical, geometrical and material data ---------------------------------------- Index : 'SOUSTYPE' 'MODELE' 'DIFFUSION' <'POROSITE'> 'DOMAINE' 'CONVECTION' 'CHIMI1' <'ITERC'> <'PRECISION'> <'DECROISSANCE'> 'SOUSTYPE' word 'GEOCHIMIE' 'MODELE' Modeled structure for the DARCY formulation (MMODEL create by MODE) 'DIFFUSION' Structure physical caractéristics : hydraulic conductivity (MCHAML created by MATE) 'POROSITE' contains the porosity for each element's center. (CHPOIN the geometrical support of which is DOMAINE.CENTRE) The default value is 1. 'DOMAINE' Geometric references (TABLE created by DOMA) 'CONVECTION' convective speed flux accross element's faces (CHAMPOIN type; geometrical support of this field is DOMAINE.FACE; component's field name is FLUX) 'CHIMI1' TABLE type object, subtype CHIMI1. (cf operator CHI1) 'ITERC' max number of coupling iterations (default 100) 'PRECISION' Convergence criterion for coupling. (default value 1.E-3 ) 'DECROISSANCE' table TAB2 contenant les données relatives à la décroissance/filiation. Cette table est indicée par le mot 'TETA' et des entiers de 1 à N. N étant le nombre de couples père fils. TAB2.TETA est un réel le coefficient d'implicitation. TAB2.i est une table d'indices 'PERE' 'FILS' et 'LAMBDA' TAB2.i .'PERE' est un entier identifiant du père. TAB2.i .'FILS' est un entier identifiant du fils. TAB2.i .'LAMBDA' est un réel la constante de décroissance. -------------------------------------- calculation parameters of chimistry -------------------------------------- Index: <'EPS'> <'ITMAX'> <'ITERSOLI'> <'PRECPE'> <'IAFFICHE'> <'NITERPE'> <'DELPE'> <'MDELPE'> <'NFI'> <'TEMPE'> <'CLIM'> <'SORTIE'> <'IMPRIM'> 'EPS' a real. The tolerance in the convergence test. The default value is 1.E-4 'ITMAX' an integer. The maximum number of iterations allowed to solve the chemical system. Default value 20. 'ITERSOLI' an integer. The maximum number of iterations allowed to find precipitate minerals. Default value 10. 'IAFFICHE' an integer allowing the display of results choice for solid-solution. 1 solid-solution stoichiometric coefficients 2 solid-solution mole fractions Default value 2. 'PRECPE' a real. Convergence criterion in calculation of redox. Default value 1.E-10 'NITERPE' an integer. The maximum number of iterations allowed for dichotomy. Default value 50. 'DELPE' a real. Initial interval for dichotomy iterations. Default value 1. 'NFI' an integer.The number of chemistry cycles. Default value 4. A cycle corresponds to the sequence: * ionic strength computation * modification of logk |--- * loop for precipitate |* iterative solution of minerals | the system | |* Verification of | precipitated minerals. |--- 'TEMPE' is a CHPOIN type object. The temperature. 'CLIM' is a CHPOIN type object. The fixed activity for type 3 species. 'SORTIE' a LISTMOTS type object. These words are included in the list of words: 'PREC' 'FION' 'TYP6' 'TYP3' 'NTY4' 'TYP5' 'SURF' 'SOLU' 'POLE' 'LOGK' These words are used to specify the indices of TABLE TAB1. 'IMPRIM' a LISTENTI type object. When the message level is greater than 0 ( OPTION IMPI 1 ), prints for the nodes of list only. -------------------------------------- Boundary conditions / chargements : -------------------------------------- Index : <'BLOCAGE'> <'TRACE_IMPOSE'> <'FLUX_IMPOSE'> <'SOURCE'> 'BLOCAGE' Contains the RIGIDITE stiffness associated with conditions of head's trace values imposed. (Optional index) 'TRACE_IMPOSE' Head's trace values imposed. (CHARGEMENT - Binding if BLOCAGE index exists) 'FLUX_IMPOSE' Flux's values of concentrations imposed CHARGEMENT of CHPOIN in centre of faces 'SOURCE' Volumetric flow CHARGEMENT of CHPOIN in centre of elements. ( default CHPOIN centre 0.) ---------------- Time algorithm : ---------------- Index: 'PAS_DE_TEMPS' 'TEMPS_FINAL' <'TEMPS_SAUVES'> <'THETA'> 'PAS_DE_TEMPS' Value of the time step for the calculation (FLOTTANT) 'TEMPS_FINAL' Value of the final time (FLOTTANT) 'TEMPS_SAUVES' Solutions recorded time values (LISTREEL - default all calculated time are recorded) 'THETA' Relaxation coefficient for the diffusive_convective fluxes. Value between 0. and 1. (theta-method) (FLOTTANT - default 1.) list of current theta's scheme : Euler's explicit scheme : 0. Crank-Nicholson's scheme : 1/2 Euler's implicit scheme : 1. ---------------------------------------------- Initials conditions and results ------------------------------------------- For each of the following indexes, one finds a table the indexes of which are integers (0 1 2 .... N). The index i contains the value of the field at the time TEMPS.i. The index 0 contains the initial values.(necessary for a first calculation). The componant's names of CHPOIN are those used in CHI2. It is possible to obtain the corresponding identification numbers with the procédures NOCOMCHI and NOESPCHI. Indexes absolutely necessary in input: 'TOT' 'TAQU' 'LOGC' Indexes always presents in output: 'TOT' 'TAQU' 'LOGC' 'TEMPS' 'AQUE' 'FIXE' 'FLUX' Indexes optional in input: 'TEMPS' 'FION' 'NTY4' Indexes optional in output: <'PREC'> <'FION'> <'TYP6'> <'TYP3'> <'NTY4'> <'TYP5'> <'SURF'> <'SOLU'> <'POLE'> <'LOGK'> 'TEMPS' TABLE which contains recorded times (FLOTTANT) The default value for a first calculation is TAB1. 'TEMPS'. 0 = 0. In case of restarts of a calculation, the initial time is the time of the bigger index of this TABLE 'TOT' TABLE of CHPOIN centre type object. Each CHPOIN Contains a component for each chemical component. Contains the analytical (total) concentration for each chemical component.The name of the components of CHPOIN is a word of 4 characters, which contains X followed, if necessary, by 0 or 00 and the identification number of chemical component. (The initial value is requiered) 'AQUE' TABLE of CHPOIN centre type object. Each CHPOIN contains a component for each chemical component. Contains the component's concentration in solution. The name of the component of CHPOIN is a word of 4 characters, which contains X followed, if necessary, by 0 or 00 and the identification number of chemical component. ( this table is generated by the procedure) 'FIXE' TABLE of CHPOIN centre type object. Each CHPOIN contains a component for each chemical component. Contains the component concentration of solids ( precipitated+surface). ( this table is generated by the procedure) 'TAQU' TABLE of CHPOIN type object at the faces. Each CHPOIN contains a component for each chemical component. Contains the component's concentration in solution. The name of the component of CHPOIN is a word of 4 characters, which contains X followed, if necessary, by 0 or 00 and the identification number of chemical component. (The initial value is requiered) 'LOGC' TABLE of CHPOIN centre type object. Contains a component for each chemical component. For each chemical component contains the log of the concentration of species. (The initial value is requiered) 'FLUX' TABLE of CHPOIN type object at the faces. Each CHPOIN contains a component for each chemical component. Contains the component's flux. The name of the component of CHPOIN is a word of 4 characters, which contains X followed, if necessary, by 0 or 00 and the identification number of chemical component. (this table is generated by the procedure) 'PREC' TABLE of CHPOIN centre type object. Contains a component for each precipitated species. Contains the precipitated species concentrations. 'FION' TABLE of CHPOIN centre type object. Contains the value of ionic strength.(component's name SCAL) 'TYP6' TABLE of CHPOIN centre type object. Contains a component for each type 6 chemical species. Contains the concentration of type 6 species. ( species which are not to be considered). 'TYP3' TABLE of CHPOIN centre type object. Contains a component for each type 3 chemical species. Contains the concentration of type 3 species. (fixed species concentration) 'NTY4' TABLE of CHPOIN centre type object. Contains a component for each solids which are subject to precipitation. In each node of mesh contains 1 for precipitated solid and 0 for dissolved solid. 'TYP5' TABLE of CHPOIN centre type object. Contains a component for each type 5 chemical species. Contains the concentration of type 5 species. Type 5 species are dissolved solids which are subject to precipitation if the solubility product is exceeded. 'SURF' TABLE of CHPOIN centre type object. Contains a component for each surface chemical species. Contains the concentration of surfaces species. 'SOLU' TABLE of CHPOIN centre type object. Contains a component for each dissolved species. Contains the concentration of dissolved species. 'POLE' TABLE of CHPOIN centre type object. Contains a component for each solid-solution pure endmember. Contains the solid-solution pure endmember mole fractions. 'LOGK' TABLE of CHPOIN centre type object. Contains a component for each solid-solution. Contains the logK of the solid-solution.