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git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6651 1feff8c3-07ed-0310-ac33-dd36852eb9cd

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This commit is contained in:
David L Parkhurst 2012-06-07 23:24:31 +00:00
parent 875c783659
commit 9288a4f528
4 changed files with 123 additions and 34 deletions
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53
ex21_Cl_tr_rad.tsv Normal file
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@ -0,0 +1,53 @@
Days A_36Cl Flux
y_axis 2 1
0.00 0.000E+00 0.000E+00
0.50 4.224E-03
1.00 3.029E-04
1.50 1.005E-01
2.00 7.506E-03
2.50 3.605E-01
3.00 3.336E-02
3.50 6.147E-01
4.00 7.743E-02
4.50 8.017E-01
5.00 1.349E-01
5.50 9.087E-01
6.00 2.001E-01
6.50 1.002E+00
7.00 2.719E-01
7.50 1.078E+00
8.00 3.492E-01
8.50 1.102E+00
9.00 4.282E-01
9.50 1.148E+00
10.00 5.106E-01
10.50 1.162E+00
11.00 5.939E-01
11.50 1.150E+00
12.00 6.763E-01
12.50 1.136E+00
13.00 7.578E-01
13.51 1.127E+00
14.02 8.406E-01
14.51 1.117E+00
15.00 9.187E-01
15.49 1.146E+00
15.98 9.989E-01
16.49 1.099E+00
17.00 1.080E+00
17.50 1.135E+00
18.00 1.161E+00
19.50 1.069E+00
21.00 1.391E+00
22.00 1.109E+00
23.00 1.550E+00
24.00 1.109E+00
25.00 1.709E+00
26.50 1.057E+00
28.00 1.936E+00
29.00 1.085E+00
30.00 2.092E+00
31.00 1.104E+00
32.00 2.250E+00
33.50 1.085E+00
35.00 2.484E+00
1 Days A_36Cl Flux
2 y_axis 2 1
3 0.00 0.000E+00 0.000E+00
4 0.50 4.224E-03
5 1.00 3.029E-04
6 1.50 1.005E-01
7 2.00 7.506E-03
8 2.50 3.605E-01
9 3.00 3.336E-02
10 3.50 6.147E-01
11 4.00 7.743E-02
12 4.50 8.017E-01
13 5.00 1.349E-01
14 5.50 9.087E-01
15 6.00 2.001E-01
16 6.50 1.002E+00
17 7.00 2.719E-01
18 7.50 1.078E+00
19 8.00 3.492E-01
20 8.50 1.102E+00
21 9.00 4.282E-01
22 9.50 1.148E+00
23 10.00 5.106E-01
24 10.50 1.162E+00
25 11.00 5.939E-01
26 11.50 1.150E+00
27 12.00 6.763E-01
28 12.50 1.136E+00
29 13.00 7.578E-01
30 13.51 1.127E+00
31 14.02 8.406E-01
32 14.51 1.117E+00
33 15.00 9.187E-01
34 15.49 1.146E+00
35 15.98 9.989E-01
36 16.49 1.099E+00
37 17.00 1.080E+00
38 17.50 1.135E+00
39 18.00 1.161E+00
40 19.50 1.069E+00
41 21.00 1.391E+00
42 22.00 1.109E+00
43 23.00 1.550E+00
44 24.00 1.109E+00
45 25.00 1.709E+00
46 26.50 1.057E+00
47 28.00 1.936E+00
48 29.00 1.085E+00
49 30.00 2.092E+00
50 31.00 1.104E+00
51 32.00 2.250E+00
52 33.50 1.085E+00
53 35.00 2.484E+00

39
ex21_HTO_rad.tsv Normal file
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Days A_HTO Flux
y_axis 2 1
0.000e+00 0.000e+00
5.000e-01 3.700e-18
1.000e+00 2.653e-15
1.500e+00 5.798e-16
2.000e+00 4.184e-13
2.500e+00 1.043e-15
3.000e+00 1.166e-12
3.500e+00 1.337e-15
4.000e+00 2.125e-12
4.500e+00 1.455e-15
5.000e+00 3.168e-12
5.479e+00 1.607e-15
5.958e+00 4.272e-12
6.479e+00 1.546e-15
7.000e+00 5.427e-12
7.500e+00 1.633e-15
8.000e+00 6.598e-12
8.500e+00 1.538e-15
9.000e+00 7.701e-12
9.500e+00 1.623e-15
1.000e+01 8.865e-12
1.050e+01 1.545e-15
1.100e+01 9.973e-12
1.150e+01 1.600e-15
1.200e+01 1.112e-11
1.250e+01 1.562e-15
1.300e+01 1.224e-11
1.350e+01 1.562e-15
1.400e+01 1.336e-11
1.450e+01 1.562e-15
1.500e+01 1.448e-11
1.550e+01 1.548e-15
1.600e+01 1.559e-11
1.650e+01 1.534e-15
1.700e+01 1.669e-11
1.751e+01 1.491e-15
1.801e+01 1.777e-11
Can't render this file because it has a wrong number of fields in line 3.

63
ex21_radial
View File

@ -37,16 +37,16 @@ SOLUTION 0-2 column with only cell 1, two boundary solutions 0 and 2.
Na 1; Cl 1 Na 1; Cl 1
END END
KNOBS; -iter 2000; -pe_step 5; -step 10; -diag true; -conv 1e-7 #KNOBS; -tolerance 1e-20; -diagonal_scale true # because of low concentrations
SOLUTION 3 tracer solution SOLUTION 3 tracer solution
pH 7.6; pe 14 O2(g) -1.0; temp 23 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 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 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
# uncomment tracer concentrations and kg water 1 by 1... # uncomment tracer concentrations and kg water 1 by 1...
Hto 1.14e-3; -water 0.2 # 1.14e-6 mM in the xpt # Hto 1.14e-6; -water 0.2
# Cl_tr 2.505e-2; -water 0.502 # Cl_tr 2.505e-2; -water 0.502
# Cs 1; Na_tr 1.87e-4; -water 1.02 # 1.87e-7 mM Na in the expt Cs 1; Na_tr 1.87e-7; -water 1.02
SELECTED_OUTPUT SELECTED_OUTPUT
-file radial; -reset false -file radial; -reset false
USER_PUNCH USER_PUNCH
@ -64,7 +64,7 @@ USER_PUNCH
50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m 50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m
60 por_filter1 = 0.418 # porosity 60 por_filter1 = 0.418 # porosity
70 por_filter2 = 0.367 70 por_filter2 = 0.367
80 G_filter1 = 4.18 # geometrical factor. (for filters, por / G = 10) 80 G_filter1 = 4.18 # geometrical factor. (for filters, G = por / 10)
90 G_filter2 = 3.67 90 G_filter2 = 3.67
100 V_end = 0.2 # volume of the tracer-out solution / L 100 V_end = 0.2 # volume of the tracer-out solution / L
110 thickn_clay = r_ext - r_int # clay thickness / m 110 thickn_clay = r_ext - r_int # clay thickness / m
@ -73,24 +73,24 @@ USER_PUNCH
140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater)
150 A_por = 37e3 * rho_b_eps # pore surface area / (m2/L porewater) 150 A_por = 37e3 * rho_b_eps # pore surface area / (m2/L porewater)
160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1(4), profile_y2(4) 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4) 180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4)
# experimental times (seconds) for HTO, 36Cl, 22Na and Cs, respectively, # experimental times (seconds) for HTO, 36Cl, 22Na and Cs, respectively,
# in order of increasing times... # in order of increasing times...
200 DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000 200 DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000
210 READ exp_time(1), exp_time(2), exp_time(3), exp_time(4) 210 READ exp_time(1), exp_time(2), exp_time(3), exp_time(4)
# scale y1-axis (flux)... # scale y1-axis (flux) (not used)...
230 DATA '1e-15', '1e-11', '1e-15', '1e-9' 230 DATA '1', '1', '1', '1'
240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4) 240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4)
# scale y2-axis (mass)... # scale y2-axis (mass) (not used)...
260 DATA '1e-11', '1e-7', '1e-11', '1e-4' 260 DATA '1', '1', '1', '1'
270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4) 270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4)
# scale max of the profile y axes... # scale max of the profile y axes...
280 DATA 1.2e-6, 2.5e-5, 2e-7, 1.3e-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) 290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4)
300 DATA 1.2e-6, 2.5e-5, 6e-7, 3e-2 300 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) 310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4)
# Define model parameters... # Define model parameters...
350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m2/s) 350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m2/s)
@ -102,7 +102,7 @@ USER_PUNCH
410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters 410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters
420 G_clay = por_clay^tort_n # geometrical factor 420 G_clay = por_clay^tort_n # geometrical factor
430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion 430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion
440 G_IL = 750 # geometrical factor for clay interlayers 440 G_IL = 700 # geometrical factor for clay interlayers
450 punch_time = 60 * 60 * 6 # punch time / seconds 450 punch_time = 60 * 60 * 6 # punch time / seconds
460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization 460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization
470 IF nfilt1 = 0 THEN thickn_filter1 = 0 470 IF nfilt1 = 0 THEN thickn_filter1 = 0
@ -246,32 +246,29 @@ USER_PUNCH
2040 punch nl$ + ' -flow diff' + sc$ + ' -cells 1' + sc$ + ' -bcon 1 2' + sc$ + ' -stag ' + TRIM(STR$(stag)) 2040 punch nl$ + ' -flow diff' + sc$ + ' -cells 1' + sc$ + ' -bcon 1 2' + sc$ + ' -stag ' + TRIM(STR$(stag))
2050 punch nl$ + ' -time ' + STR$(dt) 2050 punch nl$ + ' -time ' + STR$(dt)
2060 punch nl$ + ' -multi_D true ' + STR$(Dw) + STR$(por_clay) + ' 0.0 ' + TRIM(STR$(-tort_n)) 2060 punch nl$ + ' -multi_D true ' + STR$(Dw) + STR$(por_clay) + ' 0.0 ' + TRIM(STR$(-tort_n))
2070 punch nl$ + ' -interlayer_D ' + interlayer_D$ + ' 0.04 0.0 ' + TRIM(STR$(G_IL)) 2070 punch nl$ + ' -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$(2 + stag)) 2080 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag))
# Write USER_GRAPH... # Write USER_GRAPH...
2180 FOR i = 0 to 1 2180 FOR i = 0 to 1
2190 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + i)) + ' Example 21' + nl$ 2190 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + i)) + ' Example 21' + nl$
2200 punch nl$ + ' -chart_title " ' + tracer$(tracer + i) + ' Diffusion to Outer Cell"' 2200 punch nl$ + ' -chart_title " ' + tracer$(tracer + i) + ' Diffusion to Outer Cell"'
2210 punch nl$ + ' -plot_tsv_file ' + tracer$(tracer + i) + '_rad.tsv' 2210 punch nl$ + ' -plot_tsv_file ex21_' + tracer$(tracer + i) + '_rad.tsv'
2220 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24))) 2220 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24)))
2230 punch nl$ + ' -axis_titles "TIME, IN DAYS" "FLUX, IN ' + scale_y1$(tracer + i) + ' MOL/M2/S" "ACCUMULATED MASS, IN ' + scale_y2$(tracer + i) + ' MOL"' 2230 punch nl$ + ' -axis_titles "TIME, IN DAYS" "FLUX, IN MOL/M2/S" "ACCUMULATED MASS, IN MOL"'
2240 punch nl$ + ' -plot_concentration_vs time' 2240 punch nl$ + ' -plot_concentration_vs time'
2250 punch nl$ + ' 10 days = total_time / (3600 * 24)' 2250 punch nl$ + ' 10 days = total_time / (3600 * 24)'
2260 punch nl$ + ' 20 IF INSTR("' + tracer$(tracer + i) + '", "C") THEN mm = 1 ELSE mm = 1e-3' 2260 punch nl$ + ' 20 a = equi("A_' + tracer$(tracer + i) + '")'
2270 punch nl$ + ' 30 s1 = ' + STR$(1 / val(scale_y1$(tracer + i))) + ' * mm' 2270 punch nl$ + ' 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)'
2280 punch nl$ + ' 40 s2 = ' + STR$(1 / val(scale_y2$(tracer + i))) + ' * mm' 2280 punch nl$ + ' 40 dt = get(1)'
2290 punch nl$ + ' 50 a = equi("A_' + tracer$(tracer + i) + '") * s2' 2290 A = 2 * pi * r_ext * height
2300 punch nl$ + ' 60 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)' 2300 i$ = TRIM(STR$(2 + i))
2310 punch nl$ + ' 70 dt = get(1)' 2310 punch nl$ + ' 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) / dt /' + STR$(A) +', color = Green, symbol = None'
2320 A = 2 * pi * r_ext * height 2320 punch nl$ + ' 60 put(a, ' + i$ + ')'
2330 i$ = TRIM(STR$(2 + i)) 2330 punch nl$ + ' 70 plot_xy days, equi("A_' + tracer$(tracer + i) + '"), y_axis = 2, color = Red, symbol = None'
2340 punch nl$ + ' 80 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) * s1 / s2 / dt /' + STR$(A) +', color = Green, symbol = None' 2340 IF tracer < 3 THEN GOTO 2360
2350 punch nl$ + ' 90 put(a, ' + i$ + ')' 2350 NEXT i
2360 punch nl$ + ' 100 plot_xy days, equi("A_' + tracer$(tracer + i) + '") * s2, y_axis = 2, color = Red, symbol = None' 2360 punch nl$ + 'END'
2370 IF tracer < 3 THEN GOTO 2390
2380 NEXT i
2390 punch nl$ + 'END'
2400 IF profile$ = 'true' THEN GOSUB 3000 2400 IF profile$ = 'true' THEN GOSUB 3000
2410 IF tracer < 3 THEN END # finished for Hto and Cl 2410 IF tracer < 3 THEN END # finished for Hto and Cl
@ -298,8 +295,8 @@ USER_PUNCH
3050 punch nl$ + ' -chart_title "' + tracer$(tracer) + ' Concentration Profile: Filter1 | Clay | Filter2"' 3050 punch nl$ + ' -chart_title "' + tracer$(tracer) + ' Concentration Profile: Filter1 | Clay | Filter2"'
3060 REM punch nl$ + ' -plot_tsv_file ' + tracer$(tracer) + '_prof.tsv' 3060 REM punch nl$ + ' -plot_tsv_file ' + tracer$(tracer) + '_prof.tsv'
3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3)) 3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3))
3080 punch nl$ + ' -axis_scale y_axis 0 ' + TRIM(STR$(profile_y1(tracer))) 3080 punch nl$ + ' -axis_scale y_axis ' + profile_y1$(tracer)
3090 punch nl$ + ' -axis_scale sy_axis 0 ' + TRIM(STR$(profile_y2(tracer))) 3090 punch nl$ + ' -axis_scale sy_axis ' + profile_y2$(tracer)
3100 punch nl$ + ' -axis_titles ' + '"DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"' 3100 punch nl$ + ' -axis_titles ' + '"DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"'
3110 punch nl$ + ' -headings ' + tracer$(tracer) + '_free ' + tracer$(tracer) + '_tot' 3110 punch nl$ + ' -headings ' + tracer$(tracer) + '_free ' + tracer$(tracer) + '_tot'
3120 punch nl$ + ' -plot_concentration_vs x' 3120 punch nl$ + ' -plot_concentration_vs x'

2
ex2b
View File

@ -1,5 +1,5 @@
TITLE Calculate gypsum/anhydrite transitions, 30 - 170 oC, 1 - 1000 atm TITLE Calculate gypsum/anhydrite transitions, 30 - 170 oC, 1 - 1000 atm
Data in ex2b.dat from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2. Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2.
PRINT; -reset false PRINT; -reset false
SOLUTION 1 SOLUTION 1
EQUILIBRIUM_PHASES EQUILIBRIUM_PHASES