Keywords

SELECTED_OUTPUT

Example

Line 0: SELECTED_OUTPUT 
Line 1:      -file     flat.fil
Line 2:      -totals   Hfo_s  C  C(4)  C(-4)  N  N(0)  
Line 2a:               Fe  Fe(3)  Fe(2)  Ca  Mg  Na  Cl
Line 3:      -molalities   Fe+2  Hfo_sOZn+  ZnX2
Line 4:      -activities   H+  Ca+2  CO2  HCO3-  CO3-2
Line 5:      -equilibrium_phases   Calcite  Dolomite  Sphalerite
Line 6:      -saturation_indices   CO2(g)  Siderite
Line 7:      -gases   CO2(g)  N2(g)  O2(g)

Explanation

SELECTED_OUTPUT is the keyword for the data block. Optionally, SELECT_OUTPUT. No additional data are read on this line.

-file--identifier allows definition of the name of the file where the selected results of simulations are written. Optionally, file, or -f[ile]. File names must conform to operating system conventions.

file name--file name for storing selected results. If the file exists, the contents will be overwritten. Default is selected.out.

-totals--identifier allows definition of a list of elements for which total concentrations will be written to the selected-output file. Optionally, totals, or -t[otals].

element list--list of elements, element valence states, exchange sites, or surface sites for which total concentrations will be written. Elements or element valence states must have been defined by SOLUTION_MASTER_SPECIES, EXCHANGE_MASTER_SPECIES, or SURFACE_MASTER_SPECIES input. After each calculation of a solution composition, the concentration (mol/kg water) of each of the selected elements, element valence states, exchange sites, and surface sites will be written into the flat file containing the selected output. If a species is not defined or is not present in the calculation, its concentration will be printed as 0.

-molalities--identifier allows definition of a list of aqueous, exchange, or surface species for which concentrations will be written to the selected-output file. Optionally, molalities, or -m[olalities].

species list--list of aqueous, exchange, or surface species for which concentrations will be written to the selected-output file. Species must have been defined by SOLUTION_SPECIES, EXCHANGE_SPECIES, or SURFACE_SPECIES input. After each calculation of a solution composition, the concentration (mol/kg water) of each species in the list will be written into the flat file containing the selected output. If a species is not defined or is not present in the calculation, its concentration will be printed as 0.

-activities--identifier allows definition of a list of aqueous, exchange, or surface species for which log of activity will be written to the selected-output file. Optionally, activities, or -a[ctivities].

species list--list of aqueous, exchange, or surface species for which log of activity will be written to the selected-output file. Species must have been defined by SOLUTION_SPECIES, EXCHANGE_SPECIES, or SURFACE_SPECIES input. After each calculation of a solution composition, the log (base 10) of the activity of each of the species will be written into the flat file containing the selected output. If a species is not defined or is not present in the calculation, its log activity will be printed as -999.999.

-equilibrium_phases--identifier allows definition of a list of pure phases for which (1) total amounts in the pure-phase assemblage and (2) mole transfer for the calculation will be written to the selected-output file. Optionally, equilibrium_phases, -eq[uilibrium_phases], pure_phases, -p[ure_phases], pure, or -p[ure].

phase list--list of phases for which data will be written to the selected-output file. Each phase must have been defined by PHASES input. After each calculation of a solution composition, two values are written to the selected-output file, (1) the amount (in moles) of each of the phases in the current pure-phase assemblage (defined by EQUILIBRIUM_PHASES), and (2) the mole transfer (in moles) of the phase in the current reaction or transport calculation. If the phase is not defined or is not present in the pure-phase assemblage, the amounts will be printed as 0.

-saturation_indices--identifier allows definition of a list of phases for which saturation indices [or log (base 10) partial pressure for gases] will be written to the selected-output file. Optionally, saturation_indices, si, -s[aturataion_indices], or -s[i].

phase list--list of phases for which saturation indices [or log (base 10) partial pressure for gases] will be written to the selected-output file. Each phase must have been defined by PHASES input, either in the database or in the current or previous simulations in the input file. After each calculation of a solution composition, the saturation index of each of the phases will be written to the file containing the selected output. If the phase is not defined or if one or more of its constituent elements is not in solution, the saturation index will be printed as -999.999.

-gases--identifier allows definition of a list of gases for which the amount in the gas phase will be written to the selected-output file. Optionally, gases, or -g[ases].

gas list--list of gases in the gas phase. Each gas must have been defined by PHASES input. This identifier is useful only if the GAS_PHASE keyword data block has been defined. After each calculation of a solution composition, the amount (in moles) of each of the selected gases in the gas phase will be written into the file containing the selected output. If the phase is not defined or is not present in the gas phase, the amount will be printed as 0. Before the data for the individual gases, the flat file will contain the total number of moles and the volume of the gas phase. Partial pressures of any gas, including the gases in the gas phase, can be obtained by use of the -saturation_indices identifier.

Notes

Several integers are included at the beginning of each line in the selected-output file to identify the type of calculation that has been performed. These integers have the following meanings and are written in the following order: (1) simulation number; (2) state, 1--initial solution calculation, 2--initial exchange calculation, 3--initial surface calculation, 4--reaction calculation, 5--transport calculation; (3) solution number used in the calculation; (4) exchange number used in the calculation; (5) surface number used in the calculation; (6) pure-phase-assemblage number used in the calculation; (7) gas-phase number used in the calculation; (8) the reaction or transport step number; (9) the temperature for the calculation, (10) the pH of the solution, (11) the pe of the solution, (12) the ionic strength of the solution, (13) the mass of water in solution, and (14) the amount of the reaction step (mol).

The first line of the selected-output file contains a description of each data column. The columns of data are written in the following order: calculation identifiers, totals, molalities, pure phases (two columns for each phase--total amount of phase and mole transfer for current calculation), saturation indices, and the gas-phase data. A data item within an input list (for example an aqueous species within the -molalities list) is printed in the order in which it was input. If the selected-output file contains data for gases, defined by the -gases identifier, the total moles of gas and the total volume of the gas phase precede the moles of gases for the individual components of the gas phase.

Example problems

Related keywords

Example

Explanation

Notes

Example problems

Related keywords

Generated with CERN WebMaker