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iphreeqc/phreeqc3-examples/ex21.out

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Input file: ../examples/ex21
Output file: ex21.out
Database file: ../database/phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
MEAN_GAMMAS
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201
KNOBS
tolerance 1e-16
diagonal_scale true
SOLUTION_MASTER_SPECIES
Hto Hto 0.0 20 20
Na_tr Na_tr+ 0.0 22 22
Cl_tr Cl_tr- 0.0 36 36
Cs Cs+ 0.0 132.905 132.905
SOLUTION_SPECIES
Hto = Hto
log_k 0
gamma 1e5 0
dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5, the viscosity of the DDL is calculated.
Cl_tr- = Cl_tr-
log_k 0
gamma 3.5 0.015
dw 1.35e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.35e-9 = 1.5
Na_tr+ = Na_tr+
log_k 0
gamma 4.0 0.075
dw 1.33e-9 0 0 0 0 0 0.5
erm_ddl 1.3
Cs+ = Cs+
log_k 0
gamma 3.5 0.015
dw 2.07e-9 0 0 0 0 0 0.5
erm_ddl 1.3
SURFACE_MASTER_SPECIES
Su_fes Su_fes- # Frayed Edge Sites
Su_ii Su_ii- # Type II sites of intermediate strength
Su_ Su_- # Double layer, planar sites are modeled with EXCHANGE
SURFACE_SPECIES
Su_fes- = Su_fes-
log_k 0
Na+ + Su_fes- = NaSu_fes
log_k 10
Na_tr+ + Su_fes- = Na_trSu_fes
log_k 10
K+ + Su_fes- = KSu_fes
log_k 12.4
Cs+ + Su_fes- = CsSu_fes
log_k 17.14
Su_ii- = Su_ii-
log_k 0
Na+ + Su_ii- = NaSu_ii
log_k 10
Na_tr+ + Su_ii- = Na_trSu_ii
log_k 10
K+ + Su_ii- = KSu_ii
log_k 12.1
Cs+ + Su_ii- = CsSu_ii
log_k 14.6
Su_- = Su_-
log_k 0
EXCHANGE_SPECIES
Na_tr+ + X- = Na_trX
log_k 0.0
gamma 4.0 0.075
Cs+ + X- = CsX
log_k 2.04
gamma 3.5 0.015
SOLUTION 0-2 column with only cell 1, two boundary solutions 0 and 2.
Na 1
Cl 1
END
-----
TITLE
-----
Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0. column with only cell 1, two boundary solutions 0 and 2.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.000e-03 1.000e-03
Na 1.000e-03 1.000e-03
----------------------------Description of solution----------------------------
pH = 7.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 122
Density (g/cm³) = 0.99708
Volume (L) = 1.00298
Viscosity (mPa s) = 0.89026
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.000e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.417e-09
Temperature (°C) = 25.00
Electrical balance (eq) = -1.417e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
Total H = 1.110124e+02
Total O = 5.550622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
Cl 1.000e-03
Cl- 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 18.07
HCl 3.321e-11 3.324e-11 -10.479 -10.478 0.000 (0)
H(0) 1.416e-25
H2 7.078e-26 7.079e-26 -25.150 -25.150 0.000 28.61
Na 1.000e-03
Na+ 1.000e-03 9.652e-04 -3.000 -3.015 -0.015 -1.48
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.60 -6.03 1.57 NaCl
O2(g) -39.19 -42.08 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
SOLUTION 3 tracer solution
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
Hto 1.14e-6
water 0.2
SELECTED_OUTPUT
file radial
reset false
USER_PUNCH
1 nl$ = EOL$ # newline
2 x$ = CHR$(35) # cross '#'
3 sc$ = CHR$(59) # semicolon ';'
4 pi = 2 * ARCTAN(1e10) # 3.14159...
10 height = 0.052 # length of the clay cylinder / m
20 r_int = 6.58e-3 # inner radius of clay cylinder / m
30 r_ext = 25.4e-3 # outer radius
40 thickn_filter1 = 1.8e-3 # tracer-in filter thickness / m
50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m
60 por_filter1 = 0.418 # porosity
70 por_filter2 = 0.367
80 G_filter1 = 4.18 # geometrical factor. (for filters, G = por / 10)
90 G_filter2 = 3.67
100 V_end = 0.2 # volume of the tracer-out solution / L
110 thickn_clay = r_ext - r_int # clay thickness / m
120 por_clay = 0.159
130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L)
140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater)
150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
151 correct_$ = ' false'
160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4)
200 DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000
210 READ exp_time(1), exp_time(2), exp_time(3), exp_time(4)
230 DATA '1', '1', '1', '1'
240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4)
260 DATA '1', '1', '1', '1'
270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4)
280 DATA '0 1.2e-9', '0 2.5e-5', '0 2e-10', '0 auto'
290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4)
300 DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto'
310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4)
350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s)
360 nfilt1 = 1 # number of cells in filter 1
370 nfilt2 = 1 # number of cells in filter 2
380 nclay = 11 # number of clay cells
390 f_free = 0.11 # fraction of free pore water (0.01 - 1)
400 f_DL_charge = 0.48 # fraction of CEC charge in electrical double layer
410 tort_n = -1.00 # exponent in Archie's law, found from HTO
420 G_clay = por_clay^tort_n # geometrical factor
430 interlayer_D$ = 'true' # 'true' or 'false' for interlayer diffusion
440 G_IL = 1300 # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation
450 punch_time = 60 * 60 * 6 # punch time / seconds
460 profile$ = 'false' # 'true' or 'false' for c/x profile visualization
470 IF nfilt1 = 0 THEN thickn_filter1 = 0
480 IF nfilt2 = 0 THEN thickn_filter2 = 0
490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3
520 sol$ = nl$ + ' pH 7.6' + sc$ +' pe 14 O2(g) -1.0' + sc$ +' temp 23'
530 sol$ = sol$ + nl$ + ' Na 240' + sc$ +' K 1.61' + sc$ +' Mg 16.9' + sc$ +' Ca 25.8' + sc$ +' Sr 0.505'
540 sol$ = sol$ + nl$ + ' Cl 300' + sc$ +' S(6) 14.1' + sc$ +' Fe(2) 0.0' + sc$ +' Alkalinity 0.476'
550 tracer_phases$ = nl$ + 'PHASES '
560 tracer_phases$ = tracer_phases$ + nl$ + ' A_Hto' + nl$ + ' Hto = Hto' + sc$ +' log_k -15'
570 tracer_phases$ = tracer_phases$ + nl$ + ' A_Na_tr' + nl$ + ' Na_trCl = Na_tr+ + Cl-' + sc$ + ' log_k -14'
580 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cl_tr' + nl$ + ' NaCl_tr = Na+ + Cl_tr-' + sc$ +' log_k -14'
590 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cs' + nl$ + ' CsCl = Cs+ + Cl-' + sc$ + ' log_k -13'
600 DIM tracer_equi$(4)
610 FOR i = 1 TO 4
620 tracer_equi$(i) = nl$ + 'A_' + tracer$(i) + ' 0 0'
630 NEXT i
650 punch nl$ + 'PRINT ' + sc$ + ' -reset false' + sc$ + ' -echo_input true' + sc$ + ' -user_print true'
660 IF nfilt1 = 0 THEN GOTO 800
670 punch nl$ + x$ + ' filter cells at tracer-in side...'
680 r1 = r_int - thickn_filter1
690 xf1 = thickn_filter1 / nfilt1
700 FOR i = 1 TO nfilt1
710 num$ = TRIM(STR$(i + 3)) + sc$
720 V_water = 1e3 * height * por_filter1 * pi * (SQR(r1 + xf1) - SQR(r1))
730 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water)
740 punch sol$ + nl$
750 r1 = r1 + xf1
760 NEXT i
800 punch nl$ + nl$ + x$ + ' cells in Opalinus Clay...'
810 r1 = r_int
820 x = thickn_clay / nclay
830 FOR i = 1 TO nclay
840 num$ = TRIM(STR$(i + 3 + nfilt1)) + sc$
850 V_water = 1e3 * height * por_clay * pi * (SQR(r1 + x) - SQR(r1))
860 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water * f_free)
870 punch sol$
880 IF f_free = 1 and tracer = 1 THEN GOTO 960
890 punch nl$ + 'SURFACE ' + num$ + ' -equil ' + num$
900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water)
910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water))
920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water))
930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + ' viscosity calc' + ' correct ' + correct_$
940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$
950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$
960 r1 = r1 + x
970 NEXT i
1000 IF nfilt2 = 0 THEN GOTO 1200
1010 punch nl$ + nl$ + x$ + ' tracer-out filter cells...'
1020 r1 = r_ext
1030 xf2 = thickn_filter2 / nfilt2
1040 FOR i = 1 TO nfilt2
1050 num$ = TRIM(STR$(i + 3 + nfilt1 + nclay)) + sc$
1060 V_water = 1e3 * height * por_filter2 * pi * (SQR(r1 + xf2) - SQR(r1))
1070 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water)
1080 punch sol$ + nl$
1090 r1 = r1 + xf2
1100 NEXT i
1200 punch nl$ + x$ + ' outside solution...'
1210 num$ = TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + sc$
1220 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_end)
1230 punch sol$
1240 punch nl$ + 'END'
1300 punch nl$ + tracer_phases$
1310 punch nl$ + 'EQUILIBRIUM_PHASES ' + num$ + tracer_equi$(tracer)
1312 If tracer = 3 THEN punch nl$ + tracer_equi$(tracer + 1)
1320 punch nl$ + 'END'
1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1
1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2
1420 g = por_clay / G_clay
1500 IF nfilt1 = 0 THEN GOTO 1530
1510 r1 = r_int - thickn_filter1
1520 ff = (SQR(r1 + xf1) - SQR(r1)) * xf1 * G_filter1 / (r1 * 2) / 2
1530 ff1 = (SQR(r_int + x) - SQR(r_int)) * x * G_clay / (r_int * 2) / 2
1540 IF nfilt1 = 0 THEN ff = ff1 ELSE IF ff1 * 2 < ff THEN ff = ff1 * 2
1550 IF nfilt1 > 0 THEN ff1 = (SQR(r_int + x) - SQR(r_int)) * (xf1 / gf1 + x / g) / (2 * r_int * 2)
1560 IF nfilt1 > 0 AND ff1 < ff THEN ff = ff1
1570 IF nfilt2 > 0 THEN ff1 = (SQR(r_ext + xf2) - SQR(r_ext)) * xf2 * G_filter2 / (r_ext * 2)
1580 IF nfilt2 > 0 AND ff1 < ff THEN ff = ff1
1590 dt_max = 0.5 * ff / Dw
1610 IF punch_time < dt_max THEN dt = punch_time ELSE dt = dt_max
1620 punch_fr = 1
1630 IF dt < punch_time THEN punch_fr = ceil(punch_time / dt)
1640 dt = punch_time / punch_fr
1650 shifts = ceil(exp_time(tracer) / dt)
1700 punch nl$ + nl$ + x$ + ' mixing factors...'
1710 r1 = r_int
1720 IF nfilt1 > 0 THEN r1 = r_int - thickn_filter1
1730 A = height * 2 * pi
1740 FOR i = 0 TO nfilt1 + nclay + nfilt2
1750 IF i = 0 OR i = nfilt1 + nclay + nfilt2 THEN fbc = 2 ELSE fbc = 1
1760 IF i > nfilt1 OR nfilt1 = 0 THEN GOTO 1810
1770 IF i < nfilt1 THEN mixf = Dw * fbc / (xf1 / gf1) * dt * A * r1 / 1e-3
1780 IF i = nfilt1 THEN mixf = 2 * Dw / (xf1 / gf1 + x / g) * dt * A * r1 / 1e-3
1790 IF i < nfilt1 THEN r1 = r1 + xf1 ELSE r1 = r1 + x
1800 GOTO 1880
1810 IF i > nfilt1 + nclay THEN GOTO 1860
1820 mixf = Dw * fbc / (x / g) * dt * A * r1 / 1e-3
1830 IF i = nfilt1 + nclay AND nfilt2 > 0 THEN mixf = 2 * Dw / (xf2 / gf2 + x / g) * dt * A * r1 / 1e-3
1840 IF i < nfilt1 + nclay THEN r1 = r1 + x ELSE r1 = r1 + xf2
1850 GOTO 1880
1860 mixf = Dw * fbc / (xf2 / gf2) * dt * A * r1 / 1e-3
1870 r1 = r1 + xf2
1880 punch nl$ + 'MIX ' + TRIM(STR$(i + 3)) + sc$ + STR$(i + 4) + STR$(mixf)
1890 NEXT i
1900 punch nl$ + 'END'
2000 punch nl$ + 'TRANSPORT'
2010 stag = 2 + nfilt1 + nclay + nfilt2
2020 punch nl$ + ' -warnings true'
2030 punch nl$ + ' -shifts ' + TRIM(STR$(shifts))
2040 punch nl$ + ' -flow diff' + sc$ + ' -cells 1' + sc$ + ' -bcon 1 2' + sc$ + ' -stag ' + TRIM(STR$(stag))
2050 punch nl$ + ' -time ' + STR$(dt)
2060 punch nl$ + ' -multi_D true ' + STR$(Dw) + STR$(por_clay) + ' 0.0 ' + TRIM(STR$(-tort_n))
2070 punch nl$ + ' -interlayer_D ' + interlayer_D$ + ' 0.001 0.0 ' + TRIM(STR$(G_IL))
2080 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag))
2180 FOR i = 0 to 1
2190 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + i)) + ' Example 21' + nl$
2200 punch nl$ + ' -chart_title " ' + tracer$(tracer + i) + ' Diffusion to Outer Cell"'
2210 punch nl$ + ' -plot_tsv_file ex21_' + tracer$(tracer + i) + '_rad.tsv'
2220 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24)))
2230 punch nl$ + ' -axis_titles "TIME, IN DAYS" "FLUX, IN MOL/M2/S" "ACCUMULATED MASS, IN MOL"'
2240 punch nl$ + ' -plot_concentration_vs time'
2250 punch nl$ + ' 10 days = total_time / (3600 * 24)'
2260 punch nl$ + ' 20 a = equi("A_' + tracer$(tracer + i) + '")'
2270 punch nl$ + ' 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)'
2280 punch nl$ + ' 40 dt = get(1)'
2290 A = 2 * pi * r_ext * height
2300 i$ = TRIM(STR$(2 + i))
2310 punch nl$ + ' 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) / dt /' + STR$(A) +', color = Green, symbol = None'
2320 punch nl$ + ' 60 put(a, ' + i$ + ')'
2330 punch nl$ + ' 70 plot_xy days, equi("A_' + tracer$(tracer + i) + '"), y_axis = 2, color = Red, symbol = None'
2340 IF tracer < 3 THEN GOTO 2360
2350 NEXT i
2360 punch nl$ + 'END'
2400 IF profile$ = 'true' THEN GOSUB 3000
2410 IF tracer < 3 THEN END # finished for Hto and Cl
2420 IF profile$ = 'false' THEN punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' ELSE punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + sc$ + ' -detach'
2440 tracer = tracer + 1
2450 punch nl$ + 'TRANSPORT'
2460 shifts = ceil((exp_time(tracer) - exp_time(tracer - 1))/ dt)
2480 punch nl$ + ' -shifts ' + TRIM(STR$(shifts))
2490 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag))
2500 punch nl$ + 'END'
2510 IF profile$ = 'true' THEN GOSUB 3000
2520 END # finished...
3000 punch nl$ + 'TRANSPORT'
3010 punch nl$ + ' -shifts 0'
3020 punch nl$ + ' -punch_fr 2' + sc$ + ' -punch_c 3-' + TRIM(STR$(2 + stag))
3030 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach'
3040 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + ' Example 21' + nl$
3050 punch nl$ + ' -chart_title "' + tracer$(tracer) + ' Concentration Profile: Filter1 | Clay | Filter2"'
3060 REM punch nl$ + ' -plot_tsv_file ' + tracer$(tracer) + '_prof.tsv'
3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3))
3080 punch nl$ + ' -axis_scale y_axis ' + profile_y1$(tracer)
3090 punch nl$ + ' -axis_scale sy_axis ' + profile_y2$(tracer)
3100 punch nl$ + ' -axis_titles ' + '"DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"'
3110 punch nl$ + ' -headings ' + tracer$(tracer) + '_free ' + tracer$(tracer) + '_tot'
3120 punch nl$ + ' -plot_concentration_vs x'
3130 punch nl$ + ' -initial_solutions true'
3140 punch nl$ + ' 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)'
3150 punch nl$ + ' 20 IF (' + TRIM(STR$(nfilt1)) + ' = 0 OR cell_no > ' + TRIM(STR$(nfilt1 + 3)) + ') THEN GOTO 60'
3160 punch nl$ + ' 30 IF (cell_no = 4) THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1))
3170 punch nl$ + ' 40 IF (cell_no > 4 AND cell_no < ' + TRIM(STR$(nfilt1 + 4)) + ') THEN xval = xval + ' + TRIM(STR$(xf1))
3180 punch nl$ + ' 50 GOTO 200'
3190 punch nl$ + ' 60 IF (cell_no = ' + TRIM(STR$(4 + nfilt1)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) + ' + 0.5 * ' + TRIM(STR$(x))
3200 punch nl$ + ' 70 IF (cell_no > ' + TRIM(STR$(4 + nfilt1)) + ' AND cell_no < ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + ' + TRIM(STR$(x)) + ' ELSE GOTO 90'
3210 punch nl$ + ' 80 GOTO 200'
3220 punch nl$ + ' 90 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(x)) + ' + 0.5 * ' + TRIM(STR$(xf2))
3230 punch nl$ + ' 100 IF (cell_no > ' + TRIM(STR$(4 + nfilt1 + nclay)) + ' AND cell_no <= ' + TRIM(STR$(3 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + ' + TRIM(STR$(xf2))
3240 punch nl$ + ' 110 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf2))
3250 punch nl$ + ' 200 y1 = TOT("' + tracer$(tracer) + '")'
3260 punch nl$ + ' 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus'
3270 punch nl$ + ' 220 IF cell_no = 3 THEN put(y1, 15)'
3280 punch nl$ + ' 230 IF (cell_no < ' + TRIM(STR$(4 + nfilt1)) + ' OR cell_no > ' + TRIM(STR$(3 + nfilt1 + nclay)) + ') THEN GOTO 400'
3290 punch nl$ + ' 240 y2 = SYS("' + tracer$(tracer) + '") / (tot("water") + edl("water"))'
3310 punch nl$ + ' 250 REM y2 = y2 / ' + TRIM(STR$(rho_b_eps)) + x$ + ' conc / kg solid'
3320 punch nl$ + ' 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2'
3330 punch nl$ + ' 270 IF (cell_no > ' + TRIM(STR$(5 + nfilt1)) + ') THEN GOTO 400'
3340 punch nl$ + ' 280 IF ' + TRIM(STR$(nfilt1)) + ' THEN plot_xy ' + TRIM(STR$(thickn_filter1 * 1e3)) + ', get(15), color = Black, symbol = None'
3350 punch nl$ + ' 290 IF ' + TRIM(STR$(nfilt2)) + ' THEN plot_xy ' + TRIM(STR$((thickn_filter1 + thickn_clay) * 1e3)) + ', get(15), color = Black, symbol = None'
3360 punch nl$ + ' 300 put(0, 15)'
3370 punch nl$ + ' 400 put(xval, 14)'
3380 punch nl$ + 'END'
3390 RETURN
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 3. tracer solution
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 4.760e-04 9.520e-05
Ca 2.580e-02 5.160e-03
Cl 3.000e-01 6.000e-02
Hto 1.140e-09 2.280e-10
K 1.610e-03 3.220e-04
Mg 1.690e-02 3.380e-03
Na 2.400e-01 4.800e-02
S(6) 1.410e-02 2.820e-03
Sr 5.050e-04 1.010e-04
----------------------------Description of solution----------------------------
pH = 7.600
pe = 13.120 Equilibrium with O2(g)
Specific Conductance (µS/cm, 23°C) = 29069
Density (g/cm³) = 1.01168
Volume (L) = 0.20146
Viscosity (mPa s) = 0.96932
Activity of water = 0.990
Ionic strength (mol/kgw) = 3.633e-01
Mass of water (kg) = 2.000e-01
Total carbon (mol/kg) = 4.811e-04
Total CO2 (mol/kg) = 4.811e-04
Temperature (°C) = 23.00
Electrical balance (eq) = -1.312e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10
Iterations = 6
Total H = 2.220258e+01
Total O = 1.111286e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.188e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26
H+ 3.237e-08 2.512e-08 -7.490 -7.600 -0.110 0.00
H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06
C(4) 4.811e-04
HCO3- 3.911e-04 2.781e-04 -3.408 -3.556 -0.148 25.30
NaHCO3 3.292e-05 3.892e-05 -4.483 -4.410 0.073 31.75
MgHCO3+ 2.266e-05 1.528e-05 -4.645 -4.816 -0.171 5.70
CO2 1.541e-05 1.628e-05 -4.812 -4.788 0.024 34.33
CaHCO3+ 9.133e-06 6.615e-06 -5.039 -5.179 -0.140 9.83
CaCO3 4.998e-06 5.434e-06 -5.301 -5.265 0.036 -14.61
MgCO3 2.008e-06 2.184e-06 -5.697 -5.661 0.036 -17.09
CO3-2 1.949e-06 4.981e-07 -5.710 -6.303 -0.593 -1.75
SrHCO3+ 7.330e-07 5.211e-07 -6.135 -6.283 -0.148 (0)
KHCO3 1.261e-07 1.271e-07 -6.899 -6.896 0.003 41.01
SrCO3 3.617e-08 3.932e-08 -7.442 -7.405 0.036 -14.14
(CO2)2 4.185e-12 4.551e-12 -11.378 -11.342 0.036 68.67
Ca 2.580e-02
Ca+2 2.429e-02 6.749e-03 -1.615 -2.171 -0.556 -17.03
CaSO4 1.496e-03 1.626e-03 -2.825 -2.789 0.036 7.42
CaHCO3+ 9.133e-06 6.615e-06 -5.039 -5.179 -0.140 9.83
CaCO3 4.998e-06 5.434e-06 -5.301 -5.265 0.036 -14.61
CaOH+ 6.034e-08 4.414e-08 -7.219 -7.355 -0.136 (0)
CaHSO4+ 3.568e-10 2.610e-10 -9.448 -9.583 -0.136 (0)
Cl 3.000e-01
Cl- 3.000e-01 2.018e-01 -0.523 -0.695 -0.172 18.53
HCl 1.239e-09 1.768e-09 -8.907 -8.752 0.155 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.617 -44.580 0.036 28.61
Hto 1.140e-09
Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0)
K 1.610e-03
K+ 1.584e-03 1.057e-03 -2.800 -2.976 -0.176 9.40
KSO4- 2.634e-05 2.195e-05 -4.579 -4.659 -0.079 13.22
KHCO3 1.261e-07 1.271e-07 -6.899 -6.896 0.003 41.01
Mg 1.690e-02
Mg+2 1.548e-02 4.737e-03 -1.810 -2.325 -0.514 -20.64
MgSO4 1.371e-03 1.620e-03 -2.863 -2.790 0.073 -8.62
Mg(SO4)2-2 2.392e-05 7.620e-06 -4.621 -5.118 -0.497 27.97
MgHCO3+ 2.266e-05 1.528e-05 -4.645 -4.816 -0.171 5.70
MgCO3 2.008e-06 2.184e-06 -5.697 -5.661 0.036 -17.09
MgOH+ 7.694e-07 5.651e-07 -6.114 -6.248 -0.134 (0)
Na 2.400e-01
Na+ 2.347e-01 1.701e-01 -0.629 -0.769 -0.140 -0.85
NaSO4- 5.251e-03 3.746e-03 -2.280 -2.426 -0.147 2.97
NaHCO3 3.292e-05 3.892e-05 -4.483 -4.410 0.073 31.75
O(0) 2.438e-04
O2 1.219e-04 1.325e-04 -3.914 -3.878 0.036 30.24
S(6) 1.410e-02
SO4-2 5.877e-03 1.376e-03 -2.231 -2.862 -0.631 32.29
NaSO4- 5.251e-03 3.746e-03 -2.280 -2.426 -0.147 2.97
CaSO4 1.496e-03 1.626e-03 -2.825 -2.789 0.036 7.42
MgSO4 1.371e-03 1.620e-03 -2.863 -2.790 0.073 -8.62
SrSO4 3.160e-05 3.436e-05 -4.500 -4.464 0.036 24.16
KSO4- 2.634e-05 2.195e-05 -4.579 -4.659 -0.079 13.22
Mg(SO4)2-2 2.392e-05 7.620e-06 -4.621 -5.118 -0.497 27.97
HSO4- 4.398e-09 3.217e-09 -8.357 -8.493 -0.136 40.64
CaHSO4+ 3.568e-10 2.610e-10 -9.448 -9.583 -0.136 (0)
Sr 5.050e-04
Sr+2 4.726e-04 1.312e-04 -3.325 -3.882 -0.557 -16.75
SrSO4 3.160e-05 3.436e-05 -4.500 -4.464 0.036 24.16
SrHCO3+ 7.330e-07 5.211e-07 -6.135 -6.283 -0.148 (0)
SrCO3 3.617e-08 3.932e-08 -7.442 -7.405 0.036 -14.14
SrOH+ 3.780e-10 2.652e-10 -9.422 -9.576 -0.154 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(296 K, 1 atm)
Anhydrite -0.78 -5.03 -4.26 CaSO4
Aragonite -0.15 -8.47 -8.32 CaCO3
Arcanite -6.91 -8.81 -1.91 K2SO4
Calcite -0.01 -8.47 -8.47 CaCO3
Celestite -0.10 -6.74 -6.65 SrSO4
CO2(g) -3.34 -4.79 -1.44 CO2
Dolomite -0.05 -17.10 -17.05 CaMg(CO3)2
Epsomite -3.47 -5.22 -1.75 MgSO4:7H2O
Gypsum -0.46 -5.04 -4.58 CaSO4:2H2O
H2(g) -41.48 -44.58 -3.10 H2
H2O(g) -1.56 -0.00 1.55 H2O
Halite -3.03 -1.46 1.57 NaCl
Hexahydrite -3.64 -5.21 -1.57 MgSO4:6H2O
Kieserite -4.02 -5.19 -1.17 MgSO4:H2O
Mirabilite -3.12 -4.44 -1.33 Na2SO4:10H2O
O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000
Strontianite -0.92 -10.18 -9.27 SrCO3
Sylvite -4.56 -3.67 0.89 KCl
Thenardite -4.11 -4.40 -0.29 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
PRINT
selected_output false
status false
Reading data from radial ...
PRINT
reset false
user_print true
SOLUTION 4
water 1.3963e-03
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SOLUTION 5
water 7.2695e-05
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 5
equilibrate 5
Su_ 5.4363e-04 5.2840e+05 6.6087e-04
Su_ii 7.4371e-06
Su_fes 6.9841e-07
donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 5
equilibrate 5
X 5.8893e-04
SOLUTION 6
water 8.9423e-05
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 6
equilibrate 6
Su_ 6.6871e-04 5.2840e+05 8.1293e-04
Su_ii 9.1484e-06
Su_fes 8.5911e-07
donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 6
equilibrate 6
X 7.2444e-04
SOLUTION 7
water 1.0615e-04
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 7
equilibrate 7
Su_ 7.9380e-04 5.2840e+05 9.6500e-04
Su_ii 1.0860e-05
Su_fes 1.0198e-06
donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 7
equilibrate 7
X 8.5995e-04
SOLUTION 8
water 1.2288e-04
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 8
equilibrate 8
Su_ 9.1889e-04 5.2840e+05 1.1171e-03
Su_ii 1.2571e-05
Su_fes 1.1805e-06
donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 8
equilibrate 8
X 9.9547e-04
SOLUTION 9
water 1.3960e-04
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 9
equilibrate 9
Su_ 1.0440e-03 5.2840e+05 1.2691e-03
Su_ii 1.4282e-05
Su_fes 1.3412e-06
donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 9
equilibrate 9
X 1.1310e-03
SOLUTION 10
water 1.5633e-04
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 10
equilibrate 10
Su_ 1.1691e-03 5.2840e+05 1.4212e-03
Su_ii 1.5994e-05
Su_fes 1.5019e-06
donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 10
equilibrate 10
X 1.2665e-03
SOLUTION 11
water 1.7306e-04
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 11
equilibrate 11
Su_ 1.2942e-03 5.2840e+05 1.5733e-03
Su_ii 1.7705e-05
Su_fes 1.6626e-06
donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 11
equilibrate 11
X 1.4020e-03
SOLUTION 12
water 1.8979e-04
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 12
equilibrate 12
Su_ 1.4192e-03 5.2840e+05 1.7253e-03
Su_ii 1.9416e-05
Su_fes 1.8233e-06
donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 12
equilibrate 12
X 1.5375e-03
SOLUTION 13
water 2.0651e-04
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 13
equilibrate 13
Su_ 1.5443e-03 5.2840e+05 1.8774e-03
Su_ii 2.1127e-05
Su_fes 1.9840e-06
donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 13
equilibrate 13
X 1.6730e-03
SOLUTION 14
water 2.2324e-04
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 14
equilibrate 14
Su_ 1.6694e-03 5.2840e+05 2.0295e-03
Su_ii 2.2839e-05
Su_fes 2.1448e-06
donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 14
equilibrate 14
X 1.8085e-03
SOLUTION 15
water 2.3997e-04
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SURFACE 15
equilibrate 15
Su_ 1.7945e-03 5.2840e+05 2.1815e-03
Su_ii 2.4550e-05
Su_fes 2.3055e-06
donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 15
equilibrate 15
X 1.9441e-03
SOLUTION 16
water 5.0266e-03
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
SOLUTION 17
water 2.0000e-01
pH 7.6
pe 14 O2(g) -1.0
temp 23
Na 240
K 1.61
Mg 16.9
Ca 25.8
Sr 0.505
Cl 300
S(6) 14.1
Fe(2) 0.0
Alkalinity 0.476
END
PHASES
A_Hto
Hto = Hto
log_k -15
A_Na_tr
Na_trCl = Na_tr+ + Cl-
log_k -14
A_Cl_tr
NaCl_tr = Na+ + Cl_tr-
log_k -14
A_Cs
CsCl = Cs+ + Cl-
log_k -13
EQUILIBRIUM_PHASES 17
A_Hto 0 0
END
MIX 3
4 6.6932e-04
MIX 4
5 1.9357e-04
MIX 5
6 1.5439e-04
MIX 6
7 1.8625e-04
MIX 7
8 2.1811e-04
MIX 8
9 2.4997e-04
MIX 9
10 2.8183e-04
MIX 10
11 3.1369e-04
MIX 11
12 3.4555e-04
MIX 12
13 3.7741e-04
MIX 13
14 4.0927e-04
MIX 14
15 4.4113e-04
MIX 15
16 7.6509e-04
MIX 16
17 4.2533e-03
END
TRANSPORT
warnings true
shifts 1120
flow_direction diff
cells 1
bcond 1 2
stagnant 15
timest 1.5429e+03
multi_d true 2.5000e-09 1.5900e-01 0.0 1
interlayer_d true 0.001 0.0 1300
punch_frequency 14
punch_cells 17
USER_GRAPH 1 Example 21
WARNING: No cell-lengths were read; length = 1 m assumed.
WARNING: No dispersivities were read; disp = 0 assumed.
WARNING: No porosities were read; used the value 1.59e-01 from -multi_D.
-chart_title " Hto Diffusion to Outer Cell"
-plot_tsv_file ex21_Hto_rad.tsv
-axis_scale x_axis 0 20
-axis_titles "TIME, IN DAYS" "FLUX, IN MOL/M2/S" "ACCUMULATED MASS, IN MOL"
-plot_concentration_vs time
10 days = total_time / (3600 * 24)
20 a = equi("A_Hto")
30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)
40 dt = get(1)
50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-03, color = Green, symbol = None
60 put(a, 2)
70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None
END
Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns...
END
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