Operator CHI1 DATE 98/12/28 Opérateur CHI1 -------------- TAB2 = CHI1 TAB1 'COMP' VAL1 < 'LOGK' VAL2 > <'ENTH' VAL3 > ; 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.The indices of this table are 'IDEN' 'COMPOM' 'LOGK' <'CHXMX'> <'BDD'> <'CLIM'> <'NVCOMP'> <'NVESP'> <'ECHANGE'> <'TEMPERATURE'> <'ENTH'> TAB1.IDEN is a LISTENTI type object. The identification numbers of components. TAB1.CHXMX is a LISTENTI type object. Identification number of the species. If this entry is not present, we keep all the species whose components are in TAB1.IDEN. TAB1.BDD is a word 'STRASBG' or 'MINEQL' . 'MINEQL' database of Mineql. 'STRASBG' database of Kindis. The default option is 'MINEQL'. TAB1.CLIM is a TABLE type object.This TABLE contains chemical stress. The indices are the words : <'TYP3'> <'COMP3'> <'TYP4'> <'TYP5'> <'TYP6'> TAB1.CLIM.TYP3 is a LISTENTI type object.Identification number of the species at a fixed activity. TAB1.CLIM.COMP3 is a LISTENTI type object. Contains for every species of TAB1.CLIM.TYP3 the identification number of component at a fixed activity or 0. TAB1.CLIM.TYP4 is a LISTENTI type object.Identification number of precipitated solids which are subject to dissolution. TAB1.CLIM.TYP5 is a LISTENTI type object.Identification number of dissolved solids which are subject to precipitation. TAB1.CLIM.TYP6 is a LISTENTI type object.Identification number of species which are not to be considered. TAB1.NVCOMP is a TABLE type object. New components (which are not in the database). For n components this TABLE is indexed for numbers from 1 to n. For component i TAB1.NVCOMP.i is a TABLE indexed by the words: 'IDEN' 'NOM' 'CHARGE' TAB1.NVCOMP.i.IDEN is the identification number of new component i TAB1.NVCOMP.i.NOM is a word, the name of this component. TAB1.NVCOMP.i.CHARGE electric charge of this component. TAB1.NVESP is a TABLE type object. New species (which are not in the database). For n species this TABLE is indexed for numbers from 1 to n. For species i TAB1.NVESP.i is a TABLE indexed by the words: 'IDEN' 'LOGK' <'ITYP'> <'COMP'> <'STOECH'> TAB1.NVESP.i.IDEN is the identification number of new species i TAB1.NVESP.i.LOGK is a real, logk of the species TAB1.NVESP.i.ITYP integer type of species 2 all soluble species 3 precipitated solids which are not allowed to dissolve. 4 species with fixed activity 5 dissolved solids which are subject to precipitation 6 species which are not to be considered at all. TAB1.NVESP.i.COMP is a LISTENTI type object which contains the identifications numbers of components of the new species i.( < 4 for MINEQL database and < 8 for STRASBG database) TAB1.NVESP.i.STOECH is a LISTREEL type object which contains the stoichiometric coefficients of every component. TAB1.NVSOSO is a TABLE type objet. New solid-solutions (which are not in the database). For n solid-solution this TABLE is indexed for numbers from 1 to n. For solid-solution i TAB1.NVSOSO.i is a TABLE indexed by the words: 'IDEN' <'ITYP'> 'SOLID' <'FRACTIO'> TAB1.NVSOSO.i.IDEN is the identification number of new solid-solution TAB1.NVSOSO.i.ITYP integer type of solid-solution. 3 precipitated solid-solutions which are not allowed to dissolve. 4 species with fixed activity 5 dissolved solid-solution which are subject to precipitation 6 species which are not to be considered at all. For type 3 and 4, mole fractions must be stated, but not for type 5 and 6. TAB1.NVSOSO.i.SOLID is a LISTENTI type object which contains the identification numbers of pure endmembers of the solid-solution (<36). These endmembers will set to type 6 (they are used during the calculation, but have no physical existence). TAB1.NVSOSO.i.FRACTIO is a LISTREEL type object which contains the mole fractions of every endmember. (If the solid-solution is set to type 3 or 4, operator chi1 needs mole fractions for the calculation of solid-solution stoichiometric coefficients and logK. If the solid-solution is set to type 5 or 6, operator chi2 is able to calcul mole fractions, stoichiometric coefficient and logK. TAB1.ECHANGE is a LISTENTI type object which contains identification number of surface site( ion - exchange). The species associated to the component will set to type 6. (This species is used during the calculation but has no physical existence) c1b and c2b are two exchangeable species and one has n1 * c1b + n2 * c2b = ns ( total number of sites ) They are linked by the selectivity coefficient k12=(c1b/c1)**n2*(c2/c2b)**n1 . One defines two species c1b and c2b with the constants of formation k1=c1b/c1*(cidx)**n1 and k2=c2b/c2*(cidx)**n2 (cidx is the concentration of the species associated to the component ns) k1 and k2 are defined so that k12=(k1)**n2/(k2)**n1. TAB1.TEMPERATURE word 'OUI' 'NON' or integer (1 or 2). 'NON' temperature is not to be considered. Is the default option - STRASBG database 'OUI' logk modification for temperature changes, by interpolation of tabulated datas. - MINEQL database 1 or 'OUI' we use the 1st Ulich's approximation K(T)=K0+f(H(T)-H(T0)) 2 we use the Ulich's 2nd approximation K(T)=K0+f((H(T)-H(T0)),(Cp(T)-Cp(T0))) COMP key word VAL1 file name or logical unit number for components database. LOGK key word VAL1 file name or logical unit number for logk database. ENTH key word VAL3 file name or logical unit number for database of additional thermodynamic informations. TAB2 is a TABLE type object, subtype CHIMI1. Its indices are the words: 'DESCHI' 'IDEN' <'REDOX'> <'TEMPE'> TAB2.DESCHI is a TABLE type object. Describe the chemical system. Its indices are the words: 'IDX' 'NOM' 'CHARGE' 'IDY' 'NN' 'MATRICEA' 'LOGK' 'IDSURF' <'IDZ' 'IDP' 'MATRICEF'> TAB2.DESCHI.IDX is a LISTENTI type object.The identification numbers of components in the problem. TAB2.DESCHI.NOM is a LISTMOTS type object. The name of each component. TAB2.DESCHI.CHARGE is a LISTENTI type object.The ionic charge of each component. TAB2.DESCHI.IDY is a LISTENTI type object. The identification numbers of species in the problem. TAB2.DESCHI.NN is a LISTENTI type object of 6 values. Numbers of species in each type. type 1 soluble species which correspond to the components. type 2 all soluble species which are not components. type 3 species with fixed activity type 4 precipitated solids which are subject to dissolution type 5 dissolved solids which are subject to precipitation type 6 species which are not to be considered at all. TAB2.DESCHI.MATRICEA is a LISTREEL type object. Matrix of stoichiometric coefficients of each species. TAB2.DESCHI.LOGK is a LISTREEL type object. Contains the log10 of species formation constant. TAB2.DESCHI.IDSURF is a LISTENTI type object, nature of type 2 species. 0 dissolved ,1 fixed ,2 adsorbed TAB2.DESCHI.IDZ is a LISTENTI type object. The identification numbers of solid-solution in the problem. TAB2.DESCHI.IDP is a LISTENTI type object. The identification numbers of solid-solution pure endmembers in the problem. TAB2.DESCHI.MATRICEF is a LISTREEL type object. Matrix of mole fractions of each solid-solution. TAB2.IDEN is a TABLE type object.Its indices are the words: 'COMP' 'SOLU' 'NOMSOLU' <'PRECI' 'NOMPRECI'> <'SURF' 'NOMSURF'> <'TYP3' 'NOMTYP3'> <IMP3> <'TYP6' 'NOMTYP6'> <'PARF'> <'REAC'> <'IMMO'> <'SOSO' 'NOMSOSO' 'POLE' 'NOMPOLE'> TAB2.IDEN.COMP is a LISTENTI type object, nature of components. TAB2.IDEN.SOLU is a LISTENTI type object. Identification number of soluble species. TAB2.IDEN.NOMSOLU is a LISTMOTS type object.Names allocated by the program to soluble species. TAB2.IDEN.PRECI is a LISTENTI type object. Identification number of dissolved solids which are subject to precipitation. TAB2.IDEN.NOMPRECI is a LISTMOTS type object. Names allocated by the program to these dissolved solids. TAB2.IDEN.SURF is a LISTENTI type object. Identification number of surface species. TAB2.IDEN.NOMSURF is a LISTMOTS type object.Names allocated by the program to these species. TAB2.IDEN.TYP3 is a LISTENTI type object. Identification number of precipitated solids which are not allowed to dissolve. TAB2.IDEN.NOMTYP3 is a LISTMOTS type object.Names allocated by the program to these species. TAB1.IDEN.IMP3 is a LISTENTI type object.Identification number of the species at a fixed activity. TAB2.IDEN.TYP6 is a LISTENTI type object. Identification number of species which are not to be considered at all. TAB2.IDEN.NOMTYP6 is a LISTMOTS type object.Names allocated by the program to these species. TAB2.IDEN.PARF is a LISTENTI type object. Identification number of non reactive components. TAB2.IDEN.REAC is a LISTENTI type object. Identification number of reactive components. TAB2.IDEN.IMMO is a LISTENTI type object. Identification number of non transported components. TAB2.IDEN.SOSO is a LISTENTI type object. Identification number of solid-solution. TAB2.IDEN.NOMSOSO is a LISTMOTS type object. Names allocated by the program to these solid-solutions. TAB2.IDEN.POLE is a LISTENTI type object. Identification number of solid-solution pure endmembers. TAB2.IDEN.NOMPOLE is a LISTMOTS type object. Names allocated by the program to these solid-solution pure endmembers. TAB2.REDOX is a TABLE type object. Contains the data for redox. Its indices are the words: 'I1' 'I2' 'A1' 'A2' TAB2.REDOX.I1 is a LISTENTI type object. Identification number of moving component. TAB2.REDOX.I2 is a LISTENTI type object. Identification number of component linked to moving component. TAB2.REDOX.A1 is a LISTREEL object type.The stoichiometric coefficient of electron e-. TAB2.REDOX.A2 is a LISTREEL object type.The stoichiometric coefficient of proton H+. TAB2.TEMPE is a TABLE type object. Contains additional thermodynamic information for selected species. Its indices are the words: 'DELTAH' 'DELCP' 'APPROX' for database MINEQL 'COEF' 'LOGK' 'TMIN' 'TMAX' 'NVT' 'NUMT' for database STRASBG. TAB2.TEMPE.DELTAH is a LISTREEL type. Variation of enthalpy TAB2.TEMPE.DELCP is a LISTREEL type. Variation of heat capacity. TAB2.TEMPE.APPROX integer (1 or 2). Approximation method. TAB2.TEMPE.COEF is a LISTREEL type. Interpolation coefficients. for every selected species, there are 4 values for each of the 8 referenced temperatures. TAB2.TEMPE.LOGK is a LISTREEL type object. Values of LOGK at the temperature of reference ( 8 values for each species ). TAB2.TEMPE.TMIN is a LISTREEL type object.Minimum value of temperature for every selected species. TAB2.TEMPE.TMAX is a LISTREEL type object.Maximum value of temperature for every selected species. TAB2.TEMPE.NVT is a LISTENTI type object. Number of values of temperature for every selected species. TAB2.TEMPE.NUMT is a LISTENTI type object. Identification number for every selected species.