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User's Guide to PHREEQC

SUMMARY OF DATA INPUT

END

EQUILIBRIUM_PHASES

Line 0: EQUILIBRIUM_PHASES [number] [description]

Line 1: phase name [saturation index ([alternative formula] or [alternative phase]) [amount]]

EXCHANGE

Example 1

Line 0: EXCHANGE [number] [description]

Line 1: chemical formula, amount

Example 2

Line 0: EXCHANGE [number] [description]

Line 1: -equilibrate number

Line 2: exchanger name, amount

EXCHANGE_MASTER_SPECIES

Line 0: EXCHANGE_MASTER_SPECIES

Line 1: exchange name, exchange master species

EXCHANGE_SPECIES

Line 0: EXCHANGE_SPECIES

Line 1: Association reaction

Line 2: log_k log K

Line 3: delta_h enthalpy, units

Line 4: -analytical_expression A1, A2, A3, A4, A5

Line 5: -no_check

Line 6: -mole_balance formula

GAS_PHASE

Line 0: GAS_PHASE [number] [description]

Line 1: -pressure pressure

Line 2: -volume volume

Line 3: -temperature temp

Line 4: phase name, partial pressure

INVERSE_MODELING

Line 0: INVERSE_MODELING [number] [description]

Line 1: -solutions, list of solution numbers

Line 2: -uncertainty, list of uncertainties

Line 3: -phases

Line 4: phase name [constraint]

Line 5: -balances

Line 6: element or valence state name [list of uncertainties]

Line 7: -range [maximum]

Line 8: -minimal

Line 9: -tolerance tol

KNOBS

Line 0: KNOBS

Line 1: -iterations iterations

Line 2: -tolerance tolerance

Line 3: -step_size step_size

Line 4: -pe_step_size pe_step_size

Line 5: -diagonal_scale [True or False]

Line 6: -debug_prep [True or False]

Line 7: -debug_set [True or False]

Line 8: -debug_model [True or False]

Line 9: -debug_inverse [True or False]

Line 10: -logfile [True or False]

MIX

Line 0: MIX [number] [description]

Line 1: solution number, mixing fraction

PHASES

Line 0: PHASES

Line 1: Phase name

Line 2: Dissolution reaction

Line 3: log_k log K

Line 4: delta_h enthalpy, units

Line 5: -analytical_expression A1, A2, A3, A4, A5

PRINT

Line 0: PRINT

Line 1: -reset [True or False]

Line 2: -eh [True or False]

Line 3: -equilibrium_phases [True or False]

Line 4: -exchange [True or False]

Line 5: -gas_phase [True or False]

Line 6: -other [True or False]

Line 7: -saturation_indices [True or False]

Line 8: -species [True or False]

Line 9: -surface [True or False]

Line 10: -totals [True or False]

Line 11: -selected_output [True or False]

Line 12: -status [True or False]

REACTION

Example 1

Line 0: REACTION [number] [description]

Line 1: (phase name or formula), relative stoichiometry

Line 2: list of reaction amounts, units

Example 2

Line 0: REACTION [number] [description]

Line 1: (phase name or formula), relative stoichiometry

Line 2: reaction amount [units] [in steps]

REACTION_TEMPERATURE

Example 1

Line 0: REACTION_TEMPERATURE [number] [description]

Line 1: list of temperatures

Example 2

Line 0: REACTION_TEMPERATURE [number] [description]

Line 1: temp1, temp2, in steps

SAVE

Line 0: SAVE keyword, number

SELECTED_OUTPUT

Line 0: SELECTED_OUTPUT

Line 1: -file file name

Line 2: -totals element list

Line 3: -molalities species list

Line 4: -activities species list

Line 5: -equilibrium_phases phase list

Line 6: -saturation_indices phase list

Line 7: -gases gas list

SOLUTION

Line 0: SOLUTION [number] [description]

Line 1: temp value

Line 2: pH value [([charge] or [phase name] [saturation index])]

Line 3: pe value [([charge] or [phase name] [saturation index])]

Line 4: redox redox couple

Line 5: units concentration units

Line 6: density value

Line 7: element list, concentration, [units], ([as formula] or [gfw gfw]), [redox couple], ([charge] or [phase name] [saturation index])

SOLUTION_MASTER_SPECIES

Line 0: SOLUTION_MASTER_SPECIES

Line 1: element name, master species, alkalinity, (gram formula weight or formula), gram formula weight of element

SOLUTION_SPECIES

Line 0: SOLUTION_SPECIES

Line 1: Association reaction

Line 2: log_k log K

Line 3: delta_h enthalpy, units

Line 4: -analytical_expression A1, A2, A3, A4, A5

Line 5: -gamma Debye-Hückel a, Debye-Hückel b

Line 6: -no_check

Line 7: -mole_balance formula

SURFACE

Example 1

Line 0: SURFACE [number] [description]

Line 1: -equilibrate number

Line 2: surface name, sites, specific area, mass

Line 3: -diffuse_layer [thickness]

Line 4: -no_edl

Example 2

Line 0: SURFACE [number] [description]

Line 1: formula, sites, specific area, mass

Line 2: -diffuse_layer [thickness]

Line 3 -no_edl

SURFACE_MASTER_SPECIES

Line 0: SURFACE_MASTER_SPECIES

Line 1: surface binding-site name, surface master species

SURFACE_SPECIES

Line 0: SURFACE_SPECIES

Line 1: Association reaction

Line 2: log_k log K

Line 3: delta_h enthalpy, units

Line 4: -analytical_expression A1, A2, A3, A4, A5

Line 5: -no_check

Line 6: -mole_balance formula

TITLE

Line 0: TITLE comment

Line 1: comment

TRANSPORT

Line 0: TRANSPORT

Line 1: -cells ncell

Line 2: -shifts nshift

Line 3: -print modulus

Line 4: -selected_output modulus

USE

Line 0: USE keyword, (number or none)

END
EQUILIBRIUM_PHASES
EXCHANGE
Example 1
Example 2
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
GAS_PHASE
INVERSE_MODELING
KNOBS
MIX
PHASES
PRINT
REACTION
Example 1
Example 2
REACTION_TEMPERATURE
Example 1
Example 2
SAVE
SELECTED_OUTPUT
SOLUTION
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
SURFACE
Example 1
Example 2
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
TITLE
TRANSPORT
USE

User's Guide to PHREEQC - 07 MAY 96
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