mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 00:28:23 +01:00
d4c7e440ab
Adding all files from phreeqc using ../database git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@4039 1feff8c3-07ed-0310-ac33-dd36852eb9cd
316 lines
12 KiB
Plaintext
316 lines
12 KiB
Plaintext
Input file: ../examples/ex13a
|
|
Output file: ex13a.out
|
|
Database file: ../database/phreeqc.dat
|
|
|
|
------------------
|
|
Reading data base.
|
|
------------------
|
|
|
|
SOLUTION_MASTER_SPECIES
|
|
SOLUTION_SPECIES
|
|
PHASES
|
|
EXCHANGE_MASTER_SPECIES
|
|
EXCHANGE_SPECIES
|
|
SURFACE_MASTER_SPECIES
|
|
SURFACE_SPECIES
|
|
RATES
|
|
END
|
|
------------------------------------
|
|
Reading input data for simulation 1.
|
|
------------------------------------
|
|
|
|
TITLE Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
|
Implicit definition of first-order exchange model.
|
|
SOLUTION 0 # 1 mmol/l NaCl
|
|
units mmol/l
|
|
pH 7.0
|
|
pe 13.0 O2(g) -0.7
|
|
Na 1.0 # Na has Retardation = 2
|
|
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
|
|
N(5) 1.0 # NO3 is conservative
|
|
END
|
|
-----
|
|
TITLE
|
|
-----
|
|
|
|
Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
|
Implicit definition of first-order exchange model.
|
|
|
|
-------------------------------------------
|
|
Beginning of initial solution calculations.
|
|
-------------------------------------------
|
|
|
|
Initial solution 0.
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Cl 1.000e-03 1.000e-03
|
|
N(5) 1.000e-03 1.000e-03
|
|
Na 1.000e-03 1.000e-03
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 7.000
|
|
pe = 13.622 Equilibrium with O2(g)
|
|
Specific Conductance (uS/cm, 25 oC) = 192
|
|
Density (g/cm3) = 0.99708
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.500e-03
|
|
Mass of water (kg) = 1.000e+00
|
|
Total alkalinity (eq/kg) = 4.551e-10
|
|
Total carbon (mol/kg) = 0.000e+00
|
|
Total CO2 (mol/kg) = 0.000e+00
|
|
Temperature (deg C) = 25.000
|
|
Electrical balance (eq) = -1.000e-03
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
|
|
Iterations = 3
|
|
Total H = 1.110124e+02
|
|
Total O = 5.550973e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log
|
|
Species Molality Activity Molality Activity Gamma
|
|
|
|
OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019
|
|
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018
|
|
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
|
|
Cl 1.000e-03
|
|
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
|
|
N(5) 1.000e-03
|
|
NO3- 1.000e-03 9.573e-04 -3.000 -3.019 -0.019
|
|
Na 1.000e-03
|
|
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019
|
|
NaOH 6.327e-11 6.329e-11 -10.199 -10.199 0.000
|
|
O(0) 5.111e-04
|
|
O2 2.556e-04 2.556e-04 -3.593 -3.592 0.000
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log KT
|
|
|
|
H2(g) -41.24 -44.39 -3.15 H2
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
Halite -7.62 -6.04 1.58 NaCl
|
|
O2(g) -0.70 -3.59 -2.89 O2
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 2.
|
|
------------------------------------
|
|
|
|
SOLUTION 1-41 # Column with KNO3
|
|
units mmol/l
|
|
pH 7.0
|
|
pe 13.0 O2(g) -0.7
|
|
K 1.0
|
|
N(5) 1.0
|
|
EXCHANGE 1-41
|
|
equilibrate 1
|
|
X 1.e-3
|
|
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
|
|
K+ + X- = KX
|
|
log_k 0.0
|
|
gamma 3.5 0.015
|
|
END
|
|
-------------------------------------------
|
|
Beginning of initial solution calculations.
|
|
-------------------------------------------
|
|
|
|
Initial solution 1.
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
K 1.000e-03 1.000e-03
|
|
N(5) 1.000e-03 1.000e-03
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 7.000
|
|
pe = 13.622 Equilibrium with O2(g)
|
|
Specific Conductance (uS/cm, 25 oC) = 141
|
|
Density (g/cm3) = 0.99707
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.000e-03
|
|
Mass of water (kg) = 1.000e+00
|
|
Total alkalinity (eq/kg) = 3.350e-10
|
|
Total carbon (mol/kg) = 0.000e+00
|
|
Total CO2 (mol/kg) = 0.000e+00
|
|
Temperature (deg C) = 25.000
|
|
Electrical balance (eq) = -3.350e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 3
|
|
Total H = 1.110124e+02
|
|
Total O = 5.550973e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log
|
|
Species Molality Activity Molality Activity Gamma
|
|
|
|
OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
|
|
H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
|
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
|
|
K 1.000e-03
|
|
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016
|
|
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000
|
|
N(5) 1.000e-03
|
|
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016
|
|
O(0) 5.112e-04
|
|
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log KT
|
|
|
|
H2(g) -41.24 -44.39 -3.15 H2
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -0.70 -3.59 -2.89 O2
|
|
|
|
-------------------------------------------------------
|
|
Beginning of initial exchange-composition calculations.
|
|
-------------------------------------------------------
|
|
|
|
Exchange 1.
|
|
|
|
X 1.000e-03 mol
|
|
|
|
Equiv- Equivalent Log
|
|
Species Moles alents Fraction Gamma
|
|
|
|
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
|
|
|
-----------------------------------------
|
|
Beginning of batch-reaction calculations.
|
|
-----------------------------------------
|
|
|
|
Reaction step 1.
|
|
|
|
Using solution 1.
|
|
Using exchange 1. Exchange assemblage after simulation 2.
|
|
|
|
-----------------------------Exchange composition------------------------------
|
|
|
|
X 1.000e-03 mol
|
|
|
|
Equiv- Equivalent Log
|
|
Species Moles alents Fraction Gamma
|
|
|
|
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
|
NH4X 5.032e-63 5.032e-63 5.032e-60 -0.016
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
K 1.000e-03 1.000e-03
|
|
N 1.000e-03 1.000e-03
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 7.000 Charge balance
|
|
pe = 13.622 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 141
|
|
Density (g/cm3) = 0.99707
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.000e-03
|
|
Mass of water (kg) = 1.000e+00
|
|
Total alkalinity (eq/kg) = 3.350e-10
|
|
Total carbon (mol/kg) = 0.000e+00
|
|
Total CO2 (mol/kg) = 0.000e+00
|
|
Temperature (deg C) = 25.000
|
|
Electrical balance (eq) = -3.350e-10
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 0
|
|
Total H = 1.110124e+02
|
|
Total O = 5.550973e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log
|
|
Species Molality Activity Molality Activity Gamma
|
|
|
|
OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
|
|
H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
|
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
|
|
H(0) 0.000e+00
|
|
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
|
|
K 1.000e-03
|
|
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016
|
|
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000
|
|
N(-3) 0.000e+00
|
|
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016
|
|
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000
|
|
N(0) 1.351e-19
|
|
N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000
|
|
N(3) 2.119e-16
|
|
NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016
|
|
N(5) 1.000e-03
|
|
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016
|
|
O(0) 5.112e-04
|
|
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log KT
|
|
|
|
H2(g) -41.24 -44.39 -3.15 H2
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
N2(g) -15.91 -19.17 -3.26 N2
|
|
NH3(g) -66.93 -65.16 1.77 NH3
|
|
O2(g) -0.70 -3.59 -2.89 O2
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 3.
|
|
------------------------------------
|
|
|
|
TRANSPORT
|
|
cells 20
|
|
shifts 5
|
|
flow_direction forward
|
|
timest 3600
|
|
bcond flux flux
|
|
diffc 0.0
|
|
length 0.1
|
|
disp 0.015
|
|
stagnant 1 6.8e-6 0.3 0.1
|
|
PRINT
|
|
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
|
|
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
|
reset false
|
|
END
|
|
SOLUTION 0 # Original solution reenters
|
|
units mmol/l
|
|
pH 7.0
|
|
pe 13.0 O2(g) -0.7
|
|
K 1.0
|
|
N(5) 1.0
|
|
TRANSPORT
|
|
shifts 10
|
|
punch_frequency 10
|
|
punch_cells 1-20
|
|
SELECTED_OUTPUT
|
|
file ex13a.sel
|
|
reset false
|
|
solution
|
|
distance true
|
|
USER_PUNCH
|
|
heading Cl_mmol Na_mmol
|
|
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
|
END
|