SUMMARY OF DATA INPUT
ADVECTION
-cells
cells
-shifts
shifts
-time_step
time step
-initial_time
initial_time
-print_cells
list of cell numbers
-print_frequency
print_modulus
-punch_cells
list of cell numbers
-punch_frequency
punch_modulus
-warnings [(
True
or
False
)]
EQUILIBRIUM_PHASES [
number
] [
description
]
phase name
[
saturation index
[(
alternative formula
or
alternative phase
) [
amount
]]]
EXCHANGE [
number
] [
description
]
exchange formula, amount
exchange formula, name,
[(
equilibrium_phase or
kinetic_reactant)]
, exchange_per_mole
-equilibrate
number
EXCHANGE_SPECIES
Association reaction
log_k
log K
delta_h
enthalpy,
[
units
]
-analytical_expression
A
1
, A
2
, A
3
, A
4
, A
5
-gamma
Debye-Hückel a, Debye-Hückel b
-davies
-no_check
-mole_balance
formula
Fixed-pressure gas phase
GAS_PHASE [
number
] [
description
]
-fixed_pressure
-pressure
pressure
-volume
volume
-temperature
temp
phase name, partial pressure
Fixed-volume gas phase: Define initial moles of components with partial pressures
GAS_PHASE [
number
] [
description
]
-fixed_volume
-volume
volume
-temperature
temp
phase name, partial pressure
Fixed-volume gas phase: Define initial moles of components by equilibrium with a solution
GAS_PHASE [
number
] [
description
]
-fixed_volume
-equilibrium
number
-volume
volume
phase name
INVERSE_MODELING [
number
] [
description
]
-solutions
list of solution numbers
-uncertainty
list of uncertainty limits
-phases
phase name
[
force] [
dissolve or
precipitate] [
list of isotope name, isotope ratio, isotope uncertainty limit
]
-balances
element or valence state name,
[
list of uncertainty limits
]
-isotopes
isotope_name, list of uncertainty limits
-range [
maximum
]
-minimal
-tolerance
tol
-force_solutions
list of
(
True
or
False
)
-uncertainty_water
moles
-mineral_water [(
True
or
False
)]
Explicit definition of steps
KINETICS [
number
] [
description
]
rate name
-formula
list of formula,
[
stoichiometric coefficient
]
-m
moles
-m0
initial moles
-parms
list of parameters
-tol
tolerance
-steps
list of time steps
-step_divide
step_divide
-runge_kutta (
1,
2,
3, or
6)
Equal-increment definition of steps
-steps
total time
[
in
steps
]
KNOBS
-iterations
iterations
-convergence_tolerance
convergence_tolerance
-tolerance
tolerance
-step_size
step_size
-pe_step_size
pe_step_size
-diagonal_scale [(
True
or
False
)]
-debug_diffuse_layer [(
True
or
False
)]
-debug_inverse [(
True
or
False
)]
-debug_model [(
True
or
False
)]
-debug_prep [(
True
or
False
)]
-debug_set [(
True
or
False
)]
-logfile [(
True
or
False
)]
MIX [
number
] [
description
]
solution number, mixing fraction
PHASES
Phase name
Dissolution reaction
log_k
log K
delta_h
enthalpy,
[
units
]
-analytical_expression
A
1
, A
2
, A
3
, A
4
, A
5
-no_check
PRINT
-reset [(
True
or
False
)]
-eh [(
True
or
False
)]
-equilibrium_phases [(
True
or
False
)]
-exchange [(
True
or
False
)]
-gas_phase [(
True
or
False
)]
-headings [(
True
or
False
)]
-inverse_modeling [(
True
or
False
)]
-kinetics [(
True
or
False
)]
-other [(
True
or
False
)]
-saturation_indices [(
True
or
False
)]
-solid_solutions [(
True
or
False
)]
-species [(
True
or
False
)]
-surface [(
True
or
False
)]
-totals [(
True
or
False
)]
-user_print [(
True
or
False
)]
-selected_output [(
True
or
False
)]
-status [(
True
or
False
)]
RATES
name of rate expression
-start
numbered Basic statements
-end
Explicit definition of steps
REACTION [
number
] [
description
]
(
phase name
or
formula
), [
relative stoichiometry
]
list of reaction amounts,
[
units
]
Equal increment definition of steps
reaction amount
[
units
] [
in
steps
]
Equal increment definition of steps
temp
1
, temp
2
,
in
steps
SELECTED_OUTPUT
-file
file name
-selected_out [(
True
or
False
)]
-user_punch [(
True
or
False
)]
-high_precision [(
True
or
False
)]
-reset [(
True
or
False
)]
-simulation [(
True
or
False
)]
-state [(
True
or
False
)]
-solution [(
True
or
False
)]
-distance [(
True
or
False
)]
-time [(
True
or
False
)]
-step [(
True
or
False
)]
-pH [(
True
or
False
)]
-pe [(
True
or
False
)]
-reaction [(
True
or
False
)]
-temperature [(
True
or
False
)]
-alkalinity [(
True
or
False
)]
-ionic_strength [(
True
or
False
)]
-water [(
True
or
False
)]
-charge_balance [(
True
or
False
)]
-percent_error [(
True
or
False
)]
-totals
element list
-molalities
species list
-activities
species list
-equilibrium_phases
phase list
-saturation_indices
phase list
-gases
gas-component list
-kinetic_reactants
reactant list
-solid_solutions
component list
-inverse_modeling [(
True
or
False
)]
SOLID_SOLUTIONS [
number
] [
description
]
solid-solution name
-comp
phase name, moles
-comp1
phase name, moles
-comp2
phase name, moles
-temp
temperature in Celsius
-tempk
temperature in Kelvin
-Gugg_nondim
a0, a1
-Gugg_kJ
a0, a1
-activity_coefficients 
, 
,
x
1
, x
2
-distribution_coefficients 
, 
,
x
1
, x
2
-miscibility_gap
x
1
,
x
2
-spinodal_gap
x
1
, x
2
-critical_point
x
cp
, t
cp
-alyotropic_point
x
aly
, 
-Thompson
wg
2
, wg
1
-Margules
alpha
2
, alpha
3
SOLUTION [
number
] [
description
]
temp
temperature
pH
pH
[(
charge or
phase name
[
saturation index
])]
pe
pe
[(
charge or
phase name
[
saturation index
])]
redox
redox couple
units
concentration units
density
density
element list, concentration,
[
units
], ([
as
formula
] or [
gfw
gfw
]), [
redox couple
], [(
charge or
phase name
[
saturation index
])]
-isotope
name
,
value,
[
uncertainty limit
]
-water
mass
SOLUTION_MASTER_SPECIES
element name, master species, alkalinity,
(
gram formula weight
or
formula
)
, gram formula weight of element
SOLUTION_SPECIES
Association reaction
log_k
log K
delta_h
enthalpy,
[
units
]
-analytical_expression
A
1
, A
2
, A
3
, A
4
, A
5
-gamma
Debye-Hückel a, Debye-Hückel b
-no_check
-mole_balance
formula
SOLUTION_SPREAD
-temp
temperature
-pH
pH
-pe
pe
-redox
redox couple
-units
concentration units
-density
density
-water
mass
-isotope
name, value,
[
uncertainty_limit
]
-isotope_uncertainty
name, uncertainty_limit
column headings
[
subheadings
]
chemical data
Implicit definition of surface composition
SURFACE [
number
] [
description
]
-equilibrate
number
surface binding-site name, sites, specific_area_per_gram, mass
surface binding-site formula, name,
[(
equilibrium_phase or
kinetic_reactant)]
, sites_per_mole, specific_area_per_mole
-no_edl
-diffuse_layer [
thickness
]
-only_counter_ions
Explicit definition of surface composition
SURFACE [
number
] [
description
]
surface binding-site formula, sites, specific_area_per_gram, mass
surface binding-site formula, name,
[(
equilibrium_phase or
kinetic_reactant)]
, sites_per_mole, specific_area_per_mole
SURFACE_SPECIES
Association reaction
log_k
log K
delta_h
enthalpy,
[
units
]
-analytical_expression
A
1
, A
2
, A
3
, A
4
, A
5
-no_check
-mole_balance
formula
TRANSPORT
-cells
cells
-shifts
shifts
-time_step
time step
-flow_direction (
forward,
back, or
diffusion_only)
-boundary_conditions
first, last
-lengths
list of lengths
-dispersivities
list of dispersivities
-correct_disp [(
True
or
False
)]
-diffusion_coefficient
diffusion coefficient
-stagnant
stagnant_cells
[
exchange_factor 
]
-thermal_diffusion
temperature retardation factor, thermal diffusion coefficient
-initial_time
initial_time
-print_cells
list of cell numbers
-print_frequency
print_modulus
-punch_cells
list of cell numbers
-punch_frequency
punch_modulus
-dump
dump file
-dump_frequency
dump_modulus
-dump_restart
shift number
-warnings [(
True
or
False
)]
USE
keyword
, (
number
or
none)
USER_PUNCH
-headings
list of column headings
-start
numbered Basic statements
-end
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