Operator CHI2 DATE 97/12/30 Opérateur CHI2 -------------- TAB4 = CHI2 TAB1 TAB2 <TAB3> ; Description : ------------- The CHI1 and CHI2 operators allow the calculation of chemical equilibria in aqueous systems.The terminology is the one of MINEQL. All the concentrations are in Mole/Liter Contents: --------- TAB1 is a TABLE type object, subtype CHIMI1. (cf operator CHI1) TAB2 is a TABLE type object, subtype 'DONNEES_CHIMIQUES'. Its indices are the words : 'LOGC' 'TOT' <'FIONI'> <'NTY4'> <'TEMPE'> <'CLIM'> TAB2.LOGC is a CHPOIN type object. Contains a component for each chemical component. For each chemical component contains the log of the concentration of species. 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. TAB2.TOT is a CHPOIN type object. Contains a component for each chemical component. For each chemical component contains the analytical (total) concentration. 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. TAB2.FIONI is a CHPOIN type object. Scalar at nodes. Contains a initial value of ionic strength. TAB2.NTY4 is a CHPOIN type object. Contains a component for each dissolved solids which are subject to precipitation. In each node of mesh contains 1 for precipitated solid and 0 for dissolved solid. The CHPOIN components names are in the list of TAB1.IDEN.NOMPRECI. TAB2.TEMPE is a CHPOIN type object. The temperature. TAB2.CLIM is a CHPOIN type object. The fixed activity for type 3 species. The CHPOIN components names are in the list TAB1.IDEN.NOMTYP3. TAB3 is a TABLE type object. Contains the parameters. Its indices are the words : <'EPS'> <'ITMAX'> <'ITERSOLI'> <'PRECPE'> <'IAFFICHE'> <'NITERPE'> <'DELPE'> <'MDELPE'> <'NFI'> <'SORTIE'> <'IMPRIM'> TAB3.EPS is a real. The tolerance in the convergence test. The default value is 1.E-4 TAB3.ITMAX is an integer. The maximum number of iterations allowed to solve the chemical system. Default value 20. TAB3.ITERSOLI is an integer. The maximum number of iterations allowed to find precipitate minerals. Default value 10. TAB3.IAFFICHE is an integer allowing the display of results choice for solid-solution. 1 solid-solution stoichiometric coefficients 2 solid-solution mole fractions Default value 2. TAB3.PRECPE is a real. Convergence criterion in calculation of redox. Default value 1.E-10 TAB3.NITERPE is an integer. The maximum number of iterations allowed for dichotomy. Default value 50. TAB3.DELPE is a real. Initial interval for dichotomy iterations. Default value 1. TAB3.MDELPE (integer). The maximum number of steps in the search of dichotomy space.Default value 20. TAB3.NFI is 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. |--- TAB2.SORTIE is 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 TAB4. TAB2.IMPRIM is a LISTENTI type object. When the message level is greater than 0 ( OPTION IMPI 1 ), prints for the nodes of list only. TAB4 is a TABLE type object, subtype CHIMI2. Its indices are the words: 'AQUE' 'FIXE' 'LOGC' <'PREC'> <'FION'> <'TYP6'> <'TYP3'> <'NTY4'> <'TYP5'> <'SURF'> <'SOLU'> <'POLE'> <'LOGK'> TAB4.AQUE is a CHPOIN type object. Contains a component for each chemical component. Contains the component 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. TAB4.FIXE is a CHPOIN type object. Contains a component for each chemical component. Contains the component concentration of solids ( precipitated+surface). TAB4.LOGC is a CHPOIN type object. Contains a component for each chemical component. For each chemical component contains the log of the concentration of species. TAB4.PREC is a CHPOIN type object. Contains a component for each precipitated species. Contains the precipitated species concentrations. The CHPOIN components names are in the list TAB1.IDEN.NOMPRECI. TAB4.FION is a CHPOIN type object.Contains the value of ionic strength. TAB4.TYP6 is a CHPOIN type object. Contains a component for each type 6 chemical species. The CHPOIN components names are in the list TAB1.IDEN.NOMTYP6. Contains the concentration of type 6 species ( species which are not to be considered). TAB4.TYP3 is a CHPOIN type object. Contains a component for each type 3 chemical species. The CHPOIN components names are in the list TAB1.IDEN.NOMTYP3. Contains the concentration of type 3 species.(fixed species concentration) TAB4.NTY4 is a CHPOIN 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. The CHPOIN components names are in the list of TAB1.IDEN.NOMPRECI. TAB4.TYP5 is a CHPOIN 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. TAB4.SURF is a CHPOIN type object. Contains a component for each surface chemical species. Contains the concentration of surfaces species. TAB4.SOLU is a CHPOIN type object. Contains a component for each dissolved species.Contains the concentration of dissolved species. TAB4.POLE is a CHPOIN type object. Contains a component for each solid-solution pure endmember. Contains the solid-solution pure endmember mole fractions. The CHPOIN components names are in the list TAB1.IDEN.NOMPOLE. TAB4.LOGK is a CHPOIN type object. Contains a component for each solid-solution. Contains the logK of the solid-solution. The CHPOIN components names are in the list TAB1.IDEN.NOMSOSO.