mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
d5345a7aee
git-subtree-dir: phreeqc3-examples git-subtree-mainline: 8de0e98ed90bb2b639659c820168ab18c1062992 git-subtree-split: e977363da4c1ae1708ebddca38d5312b6813a337
457 lines
14 KiB
Plaintext
457 lines
14 KiB
Plaintext
Input file: ..\examples\ex13b
|
|
Output file: ex13b.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 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
|
Explicit definition of first-order exchange factors.
|
|
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 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
|
Explicit definition of first-order exchange factors.
|
|
|
|
-------------------------------------------
|
|
Beginning of initial solution calculations.
|
|
-------------------------------------------
|
|
|
|
Initial solution 0.
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Cl 1.000e-003 1.000e-003
|
|
N(5) 1.000e-003 1.000e-003
|
|
Na 1.000e-003 1.000e-003
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 7.000
|
|
pe = 13.622 Equilibrium with O2(g)
|
|
Specific Conductance (uS/cm, 25 oC) = 192
|
|
Density (g/cm3) = 0.99712
|
|
Volume (L) = 1.00302
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.500e-003
|
|
Mass of water (kg) = 1.000e+000
|
|
Total alkalinity (eq/kg) = 1.549e-009
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -1.000e-003
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
|
|
Iterations = 3
|
|
Total H = 1.110124e+002
|
|
Total O = 5.550973e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10
|
|
H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00
|
|
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
|
|
Cl 1.000e-003
|
|
Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08
|
|
H(0) 0.000e+000
|
|
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
|
|
N(5) 1.000e-003
|
|
NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54
|
|
Na 1.000e-003
|
|
Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38
|
|
NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0)
|
|
O(0) 5.110e-004
|
|
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
H2(g) -41.29 -44.39 -3.10 H2
|
|
H2O(g) -1.50 -0.00 1.50 H2O
|
|
Halite -7.61 -6.04 1.57 NaCl
|
|
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
|
|
|
|
|
|
------------------
|
|
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_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
|
|
K+ + X- = KX
|
|
log_k 0.0
|
|
gamma 3.5 0.015
|
|
EXCHANGE 1-41
|
|
equilibrate 1
|
|
X 1.e-3
|
|
END
|
|
-------------------------------------------
|
|
Beginning of initial solution calculations.
|
|
-------------------------------------------
|
|
|
|
Initial solution 1.
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
K 1.000e-003 1.000e-003
|
|
N(5) 1.000e-003 1.000e-003
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 7.000
|
|
pe = 13.622 Equilibrium with O2(g)
|
|
Specific Conductance (uS/cm, 25 oC) = 141
|
|
Density (g/cm3) = 0.99711
|
|
Volume (L) = 1.00301
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.000e-003
|
|
Mass of water (kg) = 1.000e+000
|
|
Total alkalinity (eq/kg) = 1.450e-009
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -1.450e-009
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 3
|
|
Total H = 1.110124e+002
|
|
Total O = 5.550973e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
|
|
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
|
|
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
|
|
H(0) 0.000e+000
|
|
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
|
|
K 1.000e-003
|
|
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
|
|
N(5) 1.000e-003
|
|
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
|
|
O(0) 5.111e-004
|
|
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
H2(g) -41.29 -44.39 -3.10 H2
|
|
H2O(g) -1.50 -0.00 1.50 H2O
|
|
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
|
|
|
|
|
|
-------------------------------------------------------
|
|
Beginning of initial exchange-composition calculations.
|
|
-------------------------------------------------------
|
|
|
|
Exchange 1.
|
|
|
|
X 1.000e-003 mol
|
|
|
|
Equiv- Equivalent Log
|
|
Species Moles alents Fraction Gamma
|
|
|
|
KX 1.000e-003 1.000e-003 1.000e+000 -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-003 mol
|
|
|
|
Equiv- Equivalent Log
|
|
Species Moles alents Fraction Gamma
|
|
|
|
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
|
|
NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
K 1.000e-003 1.000e-003
|
|
N 1.000e-003 1.000e-003
|
|
|
|
----------------------------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) = 0.99711
|
|
Volume (L) = 1.00301
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.000e-003
|
|
Mass of water (kg) = 1.000e+000
|
|
Total alkalinity (eq/kg) = 1.450e-009
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -1.450e-009
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 5
|
|
Total H = 1.110124e+002
|
|
Total O = 5.550973e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
|
|
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
|
|
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
|
|
H(0) 0.000e+000
|
|
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
|
|
K 1.000e-003
|
|
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
|
|
N(-3) 0.000e+000
|
|
NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96
|
|
NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46
|
|
N(0) 1.351e-019
|
|
N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29
|
|
N(3) 2.120e-016
|
|
NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97
|
|
N(5) 1.000e-003
|
|
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
|
|
O(0) 5.111e-004
|
|
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
H2(g) -41.29 -44.39 -3.10 H2
|
|
H2O(g) -1.50 -0.00 1.50 H2O
|
|
N2(g) -15.99 -19.17 -3.18 N2
|
|
NH3(g) -66.95 -65.16 1.80 NH3
|
|
O2(g) -0.70 -3.59 -2.89 O2
|
|
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 3.
|
|
------------------------------------
|
|
|
|
PRINT
|
|
reset false
|
|
status false
|
|
MIX 1
|
|
1 .93038
|
|
22 .06962
|
|
MIX 2
|
|
2 .93038
|
|
23 .06962
|
|
MIX 3
|
|
3 .93038
|
|
24 .06962
|
|
MIX 4
|
|
4 .93038
|
|
25 .06962
|
|
MIX 5
|
|
5 .93038
|
|
26 .06962
|
|
MIX 6
|
|
6 .93038
|
|
27 .06962
|
|
MIX 7
|
|
7 .93038
|
|
28 .06962
|
|
MIX 8
|
|
8 .93038
|
|
29 .06962
|
|
MIX 9
|
|
9 .93038
|
|
30 .06962
|
|
MIX 10
|
|
10 .93038
|
|
31 .06962
|
|
MIX 11
|
|
11 .93038
|
|
32 .06962
|
|
MIX 12
|
|
12 .93038
|
|
33 .06962
|
|
MIX 13
|
|
13 .93038
|
|
34 .06962
|
|
MIX 14
|
|
14 .93038
|
|
35 .06962
|
|
MIX 15
|
|
15 .93038
|
|
36 .06962
|
|
MIX 16
|
|
16 .93038
|
|
37 .06962
|
|
MIX 17
|
|
17 .93038
|
|
38 .06962
|
|
MIX 18
|
|
18 .93038
|
|
39 .06962
|
|
MIX 19
|
|
19 .93038
|
|
40 .06962
|
|
MIX 20
|
|
20 .93038
|
|
41 .06962
|
|
MIX 22
|
|
1 .20886
|
|
22 .79114
|
|
MIX 23
|
|
2 .20886
|
|
23 .79114
|
|
MIX 24
|
|
3 .20886
|
|
24 .79114
|
|
MIX 25
|
|
4 .20886
|
|
25 .79114
|
|
MIX 26
|
|
5 .20886
|
|
26 .79114
|
|
MIX 27
|
|
6 .20886
|
|
27 .79114
|
|
MIX 28
|
|
7 .20886
|
|
28 .79114
|
|
MIX 29
|
|
8 .20886
|
|
29 .79114
|
|
MIX 30
|
|
9 .20886
|
|
30 .79114
|
|
MIX 31
|
|
10 .20886
|
|
31 .79114
|
|
MIX 32
|
|
11 .20886
|
|
32 .79114
|
|
MIX 33
|
|
12 .20886
|
|
33 .79114
|
|
MIX 34
|
|
13 .20886
|
|
34 .79114
|
|
MIX 35
|
|
14 .20886
|
|
35 .79114
|
|
MIX 36
|
|
15 .20886
|
|
36 .79114
|
|
MIX 37
|
|
16 .20886
|
|
37 .79114
|
|
MIX 38
|
|
17 .20886
|
|
38 .79114
|
|
MIX 39
|
|
18 .20886
|
|
39 .79114
|
|
MIX 40
|
|
19 .20886
|
|
40 .79114
|
|
MIX 41
|
|
20 .20886
|
|
41 .79114
|
|
TRANSPORT
|
|
cells 20
|
|
shifts 5
|
|
flow_direction forward
|
|
time_step 3600
|
|
boundary_conditions flux flux
|
|
diffusion_coefficient 0.0
|
|
lengths 0.1
|
|
dispersivities 0.015
|
|
stagnant 1
|
|
END
|
|
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.
|
|
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
|
|
END
|
|
SELECTED_OUTPUT
|
|
file ex13b.sel
|
|
reset false
|
|
distance true
|
|
solution
|
|
USER_PUNCH
|
|
headings Cl_mmol Na_mmol
|
|
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
|
TRANSPORT
|
|
shifts 10
|
|
punch_cells 1-20
|
|
punch_frequency 10
|
|
USER_GRAPH 1 Example 13B
|
|
-headings Distance Na Cl
|
|
-chart_title "Dual Porosity, First-Order Exchange with Explicit Mixing Factors"
|
|
-axis_titles "Distance, in meters" "Millimoles per kilogram water"
|
|
-axis_scale x_axis 0 2
|
|
-axis_scale y_axis 0 0.8
|
|
-plot_concentration_vs x
|
|
-start
|
|
10 GRAPH_X DIST
|
|
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
|
|
-end
|
|
END
|
|
-------------------------------
|
|
End of Run after 0.963 Seconds.
|
|
-------------------------------
|
|
|