mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
Add 'phreeqc3-examples/' from commit 'e977363da4c1ae1708ebddca38d5312b6813a337'
git-subtree-dir: phreeqc3-examples git-subtree-mainline: 8de0e98ed90bb2b639659c820168ab18c1062992 git-subtree-split: e977363da4c1ae1708ebddca38d5312b6813a337
This commit is contained in:
Scott Charlton
commit
d5345a7aee
274
phreeqc3-examples/CMakeLists.txt
Normal file
274
phreeqc3-examples/CMakeLists.txt
Normal file
@ -0,0 +1,274 @@
|
||||
SET(phreeqc_EXAMPLES
|
||||
co2.tsv
|
||||
ex1
|
||||
ex2
|
||||
ex2b
|
||||
ex2b.tsv
|
||||
ex3
|
||||
ex4
|
||||
ex5
|
||||
ex6
|
||||
ex7
|
||||
ex8
|
||||
ex9
|
||||
ex10
|
||||
ex11
|
||||
ex12
|
||||
ex12a
|
||||
ex13a
|
||||
ex13ac
|
||||
ex13b
|
||||
ex13c
|
||||
ex14
|
||||
ex15
|
||||
ex15a
|
||||
ex15b
|
||||
ex15.dat
|
||||
ex16
|
||||
ex17
|
||||
ex17b
|
||||
ex18
|
||||
ex19
|
||||
ex19_meas.tsv
|
||||
ex19b
|
||||
ex20a
|
||||
ex20b
|
||||
ex20-c13.tsv
|
||||
ex20-c14.tsv
|
||||
ex21
|
||||
ex21_Cl_tr_rad.tsv
|
||||
ex21_Cs_rad.tsv
|
||||
ex21_HTO_rad.tsv
|
||||
ex21_Na_tr_rad.tsv
|
||||
ex22
|
||||
Zn1e_4
|
||||
Zn1e_7
|
||||
)
|
||||
|
||||
if(WIN32)
|
||||
install (FILES ${phreeqc_EXAMPLES} DESTINATION examples)
|
||||
else()
|
||||
install (FILES ${phreeqc_EXAMPLES} DESTINATION ${CMAKE_INSTALL_DOCDIR}/examples)
|
||||
endif()
|
||||
|
||||
#
|
||||
# copy tsv files to output directories
|
||||
#
|
||||
|
||||
# ex2b.tsv
|
||||
configure_file (
|
||||
"ex2b.tsv"
|
||||
"ex2b.tsv"
|
||||
)
|
||||
|
||||
# ex19_meas.tsv
|
||||
configure_file (
|
||||
"ex19_meas.tsv"
|
||||
"ex19_meas.tsv"
|
||||
)
|
||||
|
||||
# ex20-c13.tsv
|
||||
configure_file (
|
||||
"ex20-c13.tsv"
|
||||
"ex20-c13.tsv"
|
||||
)
|
||||
|
||||
# ex20-c14.tsv
|
||||
configure_file (
|
||||
"ex20-c14.tsv"
|
||||
"ex20-c14.tsv"
|
||||
)
|
||||
|
||||
# ex21_Cl_tr_rad.tsv
|
||||
configure_file (
|
||||
"ex21_Cl_tr_rad.tsv"
|
||||
"ex21_Cl_tr_rad.tsv"
|
||||
)
|
||||
|
||||
# ex21_Cs_rad.tsv
|
||||
configure_file (
|
||||
"ex21_Cs_rad.tsv"
|
||||
"ex21_Cs_rad.tsv"
|
||||
)
|
||||
|
||||
# ex21_HTO_rad.tsv
|
||||
configure_file (
|
||||
"ex21_HTO_rad.tsv"
|
||||
"ex21_HTO_rad.tsv"
|
||||
)
|
||||
|
||||
# ex21_Na_tr_rad.tsv
|
||||
configure_file (
|
||||
"ex21_Na_tr_rad.tsv"
|
||||
"ex21_Na_tr_rad.tsv"
|
||||
)
|
||||
|
||||
# co2.tsv
|
||||
configure_file (
|
||||
"co2.tsv"
|
||||
"co2.tsv"
|
||||
)
|
||||
|
||||
#
|
||||
# run examples for testing
|
||||
#
|
||||
|
||||
# ex1
|
||||
add_test(NAME ex1
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex1 ex1.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex1.log
|
||||
)
|
||||
|
||||
# ex2
|
||||
add_test(NAME ex2
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex2 ex2.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex2.log
|
||||
)
|
||||
|
||||
# ex2b
|
||||
add_test(NAME ex2b
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex2b ex2b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex2b.log
|
||||
)
|
||||
|
||||
# ex3
|
||||
add_test(NAME ex3
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex3 ex3.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex3.log
|
||||
)
|
||||
|
||||
# ex4
|
||||
add_test(NAME ex4
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex4 ex4.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex4.log
|
||||
)
|
||||
|
||||
# ex5
|
||||
add_test(NAME ex5
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex5 ex5.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex5.log
|
||||
)
|
||||
|
||||
# ex6
|
||||
add_test(NAME ex6
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex6 ex6.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex6.log
|
||||
)
|
||||
|
||||
# ex7
|
||||
add_test(NAME ex7
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex7 ex7.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex7.log
|
||||
)
|
||||
|
||||
# ex8
|
||||
add_test(NAME ex8
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex8 ex8.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex8.log
|
||||
)
|
||||
|
||||
# ex9
|
||||
add_test(NAME ex9
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex9 ex9.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex9.log
|
||||
)
|
||||
|
||||
# ex10
|
||||
add_test(NAME ex10
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex10 ex10.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex10.log
|
||||
)
|
||||
|
||||
# ex11
|
||||
add_test(NAME ex11
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex11 ex11.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex11.log
|
||||
)
|
||||
|
||||
# ex12
|
||||
add_test(NAME ex12
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex12 ex12.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex12.log
|
||||
)
|
||||
|
||||
# ex12a
|
||||
add_test(NAME ex12a
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex12a ex12a.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex12a.log
|
||||
)
|
||||
|
||||
# ex13a
|
||||
add_test(NAME ex13a
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13a ex13a.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13a.log
|
||||
)
|
||||
|
||||
# ex13b
|
||||
add_test(NAME ex13b
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13b ex13b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13b.log
|
||||
)
|
||||
|
||||
# ex13c
|
||||
add_test(NAME ex13c
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13c ex13c.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13c.log
|
||||
)
|
||||
|
||||
# ex13ac
|
||||
add_test(NAME ex13ac
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13ac ex13ac.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13ac.log
|
||||
)
|
||||
|
||||
# ex14
|
||||
add_test(NAME ex14
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex14 ex14.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex14.log
|
||||
)
|
||||
|
||||
# ex15
|
||||
add_test(NAME ex15
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex15 ex15.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15.log
|
||||
)
|
||||
|
||||
# ex15a
|
||||
add_test(NAME ex15a
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex15a ex15a.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15a.log
|
||||
)
|
||||
|
||||
# ex15b
|
||||
add_test(NAME ex15b
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex15b ex15b.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15b.log
|
||||
)
|
||||
|
||||
# ex16
|
||||
add_test(NAME ex16
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex16 ex16.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex16.log
|
||||
)
|
||||
|
||||
# ex17
|
||||
add_test(NAME ex17
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex17 ex17.out ${PROJECT_SOURCE_DIR}/database/pitzer.dat ex17.log
|
||||
)
|
||||
|
||||
# ex17b
|
||||
add_test(NAME ex17b
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex17b ex17b.out ${PROJECT_SOURCE_DIR}/database/pitzer.dat ex17b.log
|
||||
)
|
||||
|
||||
# ex18
|
||||
add_test(NAME ex18
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex18 ex18.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex18.log
|
||||
)
|
||||
|
||||
# ex19
|
||||
add_test(NAME ex19
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex19 ex19.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex19.log
|
||||
)
|
||||
|
||||
# ex19b
|
||||
add_test(NAME ex19b
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex19b ex19b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex19b.log
|
||||
)
|
||||
|
||||
# ex20a
|
||||
add_test(NAME ex20a
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex20a ex20a.out ${PROJECT_SOURCE_DIR}/database/iso.dat ex20a.log
|
||||
)
|
||||
|
||||
# ex20b
|
||||
add_test(NAME ex20b
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex20b ex20b.out ${PROJECT_SOURCE_DIR}/database/iso.dat ex20b.log
|
||||
)
|
||||
|
||||
# ex21
|
||||
add_test(NAME ex21
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex21 ex21.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex21.log
|
||||
)
|
||||
|
||||
# ex22
|
||||
add_test(NAME ex22
|
||||
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex22 ex22.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex22.log
|
||||
)
|
||||
53
phreeqc3-examples/Cl_tr_rad.tsv
Normal file
53
phreeqc3-examples/Cl_tr_rad.tsv
Normal file
@ -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
|
||||
|
801
phreeqc3-examples/Cs_rad.tsv
Normal file
801
phreeqc3-examples/Cs_rad.tsv
Normal file
@ -0,0 +1,801 @@
|
||||
Days A_Cs Flux
|
||||
symbol_size 2
|
||||
y_axis 2 1
|
||||
1.00 0.000E+00
|
||||
2.00 0.000E+00
|
||||
3.00
|
||||
4.00 0.000E+00
|
||||
5.50
|
||||
7.00 0.000E+00
|
||||
8.00
|
||||
9.00 0.000E+00
|
||||
10.00
|
||||
11.00 0.000E+00
|
||||
12.50
|
||||
13.99 0.000E+00
|
||||
15.00
|
||||
16.00 0.000E+00
|
||||
17.00
|
||||
18.00 0.000E+00
|
||||
19.50
|
||||
20.99 0.000E+00
|
||||
22.00
|
||||
22.99 0.000E+00
|
||||
24.00
|
||||
25.00 0.000E+00
|
||||
26.50
|
||||
27.99 0.000E+00
|
||||
29.00
|
||||
30.00 0.000E+00
|
||||
31.00
|
||||
32.00 0.000E+00
|
||||
33.50
|
||||
35.00 0.000E+00
|
||||
36.00
|
||||
37.00 0.000E+00
|
||||
38.00
|
||||
39.00 0.000E+00
|
||||
40.50
|
||||
42.00 0.000E+00
|
||||
43.00
|
||||
44.00 0.000E+00
|
||||
45.00
|
||||
46.00 0.000E+00
|
||||
47.50
|
||||
49.00 0.000E+00
|
||||
50.00
|
||||
51.00 0.000E+00
|
||||
52.00
|
||||
53.00 0.000E+00
|
||||
54.50
|
||||
55.99 0.000E+00
|
||||
57.00 4.178E-04
|
||||
57.99 6.002E-06
|
||||
59.00 1.257E-03
|
||||
59.99 2.403E-05
|
||||
61.50 7.776E-03
|
||||
63.00 1.917E-04
|
||||
64.00 1.823E-02
|
||||
65.00 4.531E-04
|
||||
66.00 3.015E-02
|
||||
67.00 8.856E-04
|
||||
68.50 4.542E-02
|
||||
70.00 1.863E-03
|
||||
71.00 6.332E-02
|
||||
72.00 2.771E-03
|
||||
73.00 7.770E-02
|
||||
74.00 3.885E-03
|
||||
75.50 8.712E-02
|
||||
77.00 5.759E-03
|
||||
78.00 1.173E-01
|
||||
79.00 7.438E-03
|
||||
80.00 1.484E-01
|
||||
81.00 9.569E-03
|
||||
82.50 1.399E-01
|
||||
84.00 1.258E-02
|
||||
85.00 1.893E-01
|
||||
86.00 1.529E-02
|
||||
87.00 1.927E-01
|
||||
88.00 1.806E-02
|
||||
89.50 1.838E-01
|
||||
91.00 2.201E-02
|
||||
92.00 2.335E-01
|
||||
93.00 2.536E-02
|
||||
94.00 2.716E-01
|
||||
95.00 2.925E-02
|
||||
96.50 2.367E-01
|
||||
98.00 3.435E-02
|
||||
99.00 2.993E-01
|
||||
100.00 3.864E-02
|
||||
101.00 3.404E-01
|
||||
102.00 4.352E-02
|
||||
103.50 9.918E-01
|
||||
105.00 6.485E-02
|
||||
106.00 9.313E-01
|
||||
107.00 7.821E-02
|
||||
108.00 9.768E-01
|
||||
109.00 9.222E-02
|
||||
110.50 8.721E-01
|
||||
112.00 1.110E-01
|
||||
113.00 1.065E+00
|
||||
114.00 1.262E-01
|
||||
115.00 1.127E+00
|
||||
116.00 1.424E-01
|
||||
117.50 1.297E+00
|
||||
119.00 1.703E-01
|
||||
120.00 1.211E+00
|
||||
121.00 1.877E-01
|
||||
122.00 1.222E+00
|
||||
123.00 2.052E-01
|
||||
124.50 1.360E+00
|
||||
126.00 2.345E-01
|
||||
127.00 1.286E+00
|
||||
128.00 2.529E-01
|
||||
129.00 1.275E+00
|
||||
130.00 2.712E-01
|
||||
131.50 1.295E+00
|
||||
133.00 2.990E-01
|
||||
134.00 1.377E+00
|
||||
135.00 3.188E-01
|
||||
136.00 1.293E+00
|
||||
137.00 3.373E-01
|
||||
138.50 1.494E+00
|
||||
140.00 3.695E-01
|
||||
141.00 1.388E+00
|
||||
142.00 3.894E-01
|
||||
143.00 1.393E+00
|
||||
144.00 4.094E-01
|
||||
145.50 1.531E+00
|
||||
147.00 4.423E-01
|
||||
148.00 1.412E+00
|
||||
149.00 4.626E-01
|
||||
150.00 1.420E+00
|
||||
151.00 4.829E-01
|
||||
152.50 1.610E+00
|
||||
154.00 5.176E-01
|
||||
155.00 1.468E+00
|
||||
156.00 5.386E-01
|
||||
157.00 1.504E+00
|
||||
158.00 5.602E-01
|
||||
159.50 1.641E+00
|
||||
161.00 5.955E-01
|
||||
162.00 1.493E+00
|
||||
163.00 6.169E-01
|
||||
164.00 1.551E+00
|
||||
165.00 6.391E-01
|
||||
166.50 1.693E+00
|
||||
168.00 6.755E-01
|
||||
169.00 1.600E+00
|
||||
170.00 6.985E-01
|
||||
171.00 1.587E+00
|
||||
172.00 7.212E-01
|
||||
173.50 1.735E+00
|
||||
175.04 7.591E-01
|
||||
176.00 1.784E+00
|
||||
177.04 7.847E-01
|
||||
178.00 1.648E+00
|
||||
179.04 8.083E-01
|
||||
180.50 1.785E+00
|
||||
182.04 8.467E-01
|
||||
183.00 1.657E+00
|
||||
184.04 8.704E-01
|
||||
185.00 1.688E+00
|
||||
186.04 8.947E-01
|
||||
187.50 1.813E+00
|
||||
189.04 9.337E-01
|
||||
190.00 1.723E+00
|
||||
191.04 9.584E-01
|
||||
192.00 1.689E+00
|
||||
193.04 9.826E-01
|
||||
194.50 1.795E+00
|
||||
196.04 1.021E+00
|
||||
197.00 1.589E+00
|
||||
198.04 1.044E+00
|
||||
199.00 1.637E+00
|
||||
200.04 1.067E+00
|
||||
201.50 1.743E+00
|
||||
203.04 1.105E+00
|
||||
204.00 1.658E+00
|
||||
205.04 1.129E+00
|
||||
206.00 1.630E+00
|
||||
207.04 1.152E+00
|
||||
208.50 1.760E+00
|
||||
210.04 1.190E+00
|
||||
211.00 1.646E+00
|
||||
212.04 1.214E+00
|
||||
213.00 1.664E+00
|
||||
214.04 1.237E+00
|
||||
215.50 1.807E+00
|
||||
217.04 1.276E+00
|
||||
218.00 1.663E+00
|
||||
219.04 1.300E+00
|
||||
220.00 1.704E+00
|
||||
221.04 1.325E+00
|
||||
222.50 1.812E+00
|
||||
224.04 1.364E+00
|
||||
225.00 1.684E+00
|
||||
226.04 1.388E+00
|
||||
227.00 1.665E+00
|
||||
228.04 1.412E+00
|
||||
229.50 1.799E+00
|
||||
231.03 1.450E+00
|
||||
232.00 1.855E+00
|
||||
233.04 1.477E+00
|
||||
236.77 1.180E+00
|
||||
239.04 1.528E+00
|
||||
240.50 1.816E+00
|
||||
242.04 1.567E+00
|
||||
243.50 1.905E+00
|
||||
245.04 1.608E+00
|
||||
246.04 2.171E+00
|
||||
247.04 1.639E+00
|
||||
248.00 1.713E+00
|
||||
249.04 1.663E+00
|
||||
250.54 1.429E+00
|
||||
252.04 1.694E+00
|
||||
252.55 1.177E+00
|
||||
253.05 1.703E+00
|
||||
253.50 1.942E+00
|
||||
254.04 1.716E+00
|
||||
255.00 1.746E+00
|
||||
256.04 1.741E+00
|
||||
257.50 1.850E+00
|
||||
259.04 1.781E+00
|
||||
260.00 1.715E+00
|
||||
261.04 1.806E+00
|
||||
262.00 1.670E+00
|
||||
263.04 1.830E+00
|
||||
264.50 1.796E+00
|
||||
266.04 1.868E+00
|
||||
267.00 1.687E+00
|
||||
268.04 1.893E+00
|
||||
269.00 1.691E+00
|
||||
270.04 1.917E+00
|
||||
271.50 1.815E+00
|
||||
273.04 1.956E+00
|
||||
274.00 1.819E+00
|
||||
275.04 1.982E+00
|
||||
276.00 1.735E+00
|
||||
277.04 2.007E+00
|
||||
278.50 1.745E+00
|
||||
280.04 2.044E+00
|
||||
281.00 1.734E+00
|
||||
282.04 2.069E+00
|
||||
283.00 1.714E+00
|
||||
284.04 2.094E+00
|
||||
285.50 1.816E+00
|
||||
287.04 2.133E+00
|
||||
288.00 1.756E+00
|
||||
289.04 2.158E+00
|
||||
290.00 1.788E+00
|
||||
291.04 2.184E+00
|
||||
292.50 1.787E+00
|
||||
294.04 2.222E+00
|
||||
295.00 1.721E+00
|
||||
296.04 2.247E+00
|
||||
297.00 1.704E+00
|
||||
298.04 2.271E+00
|
||||
299.50 1.832E+00
|
||||
301.04 2.311E+00
|
||||
302.00 1.722E+00
|
||||
303.04 2.335E+00
|
||||
304.00 1.740E+00
|
||||
305.04 2.360E+00
|
||||
306.50 1.768E+00
|
||||
308.04 2.398E+00
|
||||
309.00 1.734E+00
|
||||
310.04 2.423E+00
|
||||
311.00 1.700E+00
|
||||
312.04 2.448E+00
|
||||
313.50 1.833E+00
|
||||
315.04 2.487E+00
|
||||
316.00 1.740E+00
|
||||
317.04 2.512E+00
|
||||
318.00 1.688E+00
|
||||
319.04 2.536E+00
|
||||
320.50 1.767E+00
|
||||
322.04 2.574E+00
|
||||
323.00 1.724E+00
|
||||
324.04 2.599E+00
|
||||
325.00 1.685E+00
|
||||
326.04 2.623E+00
|
||||
327.50 1.841E+00
|
||||
329.04 2.663E+00
|
||||
330.00 1.637E+00
|
||||
331.04 2.686E+00
|
||||
332.00 1.633E+00
|
||||
333.04 2.710E+00
|
||||
334.50 1.840E+00
|
||||
336.04 2.749E+00
|
||||
337.00 1.632E+00
|
||||
338.04 2.773E+00
|
||||
339.00 1.668E+00
|
||||
340.04 2.797E+00
|
||||
341.50 1.888E+00
|
||||
343.04 2.837E+00
|
||||
344.00 1.762E+00
|
||||
345.04 2.862E+00
|
||||
346.00 1.672E+00
|
||||
347.04 2.886E+00
|
||||
348.50 1.864E+00
|
||||
350.04 2.927E+00
|
||||
351.00 1.698E+00
|
||||
352.04 2.951E+00
|
||||
353.00 1.677E+00
|
||||
354.04 2.975E+00
|
||||
355.50 1.713E+00
|
||||
357.05 3.012E+00
|
||||
358.00 1.656E+00
|
||||
359.04 3.036E+00
|
||||
360.00 1.674E+00
|
||||
361.04 3.060E+00
|
||||
362.50 1.840E+00
|
||||
364.04 3.099E+00
|
||||
365.00 1.645E+00
|
||||
366.04 3.123E+00
|
||||
367.00 1.639E+00
|
||||
368.04 3.146E+00
|
||||
369.50 1.800E+00
|
||||
371.04 3.185E+00
|
||||
372.00 1.588E+00
|
||||
373.04 3.208E+00
|
||||
374.00 1.610E+00
|
||||
375.04 3.231E+00
|
||||
376.50 1.691E+00
|
||||
378.04 3.267E+00
|
||||
379.00 1.548E+00
|
||||
380.04 3.289E+00
|
||||
381.00 1.617E+00
|
||||
382.04 3.313E+00
|
||||
383.50 1.665E+00
|
||||
385.04 3.348E+00
|
||||
386.00 1.480E+00
|
||||
387.04 3.370E+00
|
||||
388.00 1.472E+00
|
||||
389.04 3.391E+00
|
||||
390.50 1.620E+00
|
||||
392.05 3.426E+00
|
||||
393.00 1.590E+00
|
||||
394.04 3.448E+00
|
||||
395.00 1.497E+00
|
||||
396.04 3.470E+00
|
||||
397.50 1.701E+00
|
||||
399.04 3.506E+00
|
||||
400.04 9.270E-01
|
||||
401.04 3.520E+00
|
||||
402.04 1.064E+00
|
||||
403.04 3.535E+00
|
||||
404.50 1.423E+00
|
||||
406.04 3.566E+00
|
||||
407.00 1.580E+00
|
||||
408.04 3.588E+00
|
||||
409.00 1.518E+00
|
||||
410.04 3.610E+00
|
||||
411.50 1.727E+00
|
||||
413.04 3.647E+00
|
||||
414.00 1.572E+00
|
||||
415.04 3.670E+00
|
||||
416.00 1.488E+00
|
||||
417.04 3.691E+00
|
||||
418.50 1.686E+00
|
||||
420.04 3.727E+00
|
||||
421.00 1.576E+00
|
||||
422.04 3.750E+00
|
||||
423.00 1.513E+00
|
||||
424.04 3.772E+00
|
||||
425.50 1.676E+00
|
||||
427.04 3.808E+00
|
||||
428.00 1.639E+00
|
||||
429.04 3.831E+00
|
||||
430.00 1.535E+00
|
||||
431.04 3.853E+00
|
||||
432.50 1.754E+00
|
||||
434.04 3.891E+00
|
||||
435.00 1.552E+00
|
||||
436.04 3.913E+00
|
||||
437.00 1.519E+00
|
||||
438.04 3.935E+00
|
||||
439.50 1.767E+00
|
||||
441.04 3.973E+00
|
||||
442.00 1.602E+00
|
||||
443.04 3.996E+00
|
||||
444.00 1.596E+00
|
||||
445.04 4.019E+00
|
||||
446.50 1.732E+00
|
||||
448.04 4.056E+00
|
||||
449.00 1.640E+00
|
||||
450.04 4.080E+00
|
||||
451.00 1.412E+00
|
||||
452.04 4.100E+00
|
||||
453.50 1.492E+00
|
||||
455.04 4.132E+00
|
||||
456.00 1.353E+00
|
||||
457.04 4.151E+00
|
||||
458.00 1.329E+00
|
||||
459.04 4.170E+00
|
||||
460.50 1.405E+00
|
||||
462.04 4.201E+00
|
||||
463.00 1.280E+00
|
||||
464.04 4.219E+00
|
||||
465.00 1.280E+00
|
||||
466.04 4.237E+00
|
||||
467.50 1.383E+00
|
||||
469.04 4.267E+00
|
||||
470.00 1.284E+00
|
||||
471.04 4.286E+00
|
||||
472.00 1.291E+00
|
||||
473.04 4.304E+00
|
||||
474.50 1.367E+00
|
||||
476.04 4.333E+00
|
||||
477.00 1.235E+00
|
||||
478.04 4.351E+00
|
||||
479.00 1.246E+00
|
||||
480.04 4.369E+00
|
||||
481.50 1.392E+00
|
||||
483.04 4.399E+00
|
||||
484.00 1.293E+00
|
||||
485.04 4.418E+00
|
||||
486.00 1.296E+00
|
||||
487.04 4.436E+00
|
||||
488.50 1.393E+00
|
||||
490.04 4.466E+00
|
||||
491.00 1.236E+00
|
||||
492.04 4.484E+00
|
||||
493.04 9.181E-01
|
||||
494.04 4.497E+00
|
||||
495.50 1.403E+00
|
||||
497.04 4.527E+00
|
||||
498.00 1.211E+00
|
||||
499.04 4.545E+00
|
||||
500.00 1.200E+00
|
||||
501.04 4.562E+00
|
||||
502.50 1.309E+00
|
||||
504.12 4.591E+00
|
||||
505.00 1.183E+00
|
||||
506.08 4.607E+00
|
||||
507.00 1.150E+00
|
||||
508.12 4.624E+00
|
||||
509.50 1.225E+00
|
||||
511.31 4.652E+00
|
||||
512.00 1.233E+00
|
||||
513.12 4.668E+00
|
||||
514.00 1.190E+00
|
||||
515.12 4.685E+00
|
||||
516.50 1.276E+00
|
||||
518.04 4.712E+00
|
||||
519.00 1.120E+00
|
||||
520.06 4.728E+00
|
||||
521.00 1.143E+00
|
||||
522.04 4.744E+00
|
||||
524.54
|
||||
527.04 4.763E+00
|
||||
528.00 1.246E+00
|
||||
529.04 4.781E+00
|
||||
530.50 1.331E+00
|
||||
532.04 4.810E+00
|
||||
533.00 1.169E+00
|
||||
534.04 4.827E+00
|
||||
535.00 1.170E+00
|
||||
536.04 4.843E+00
|
||||
537.50 1.180E+00
|
||||
539.04 4.869E+00
|
||||
540.00 1.166E+00
|
||||
541.04 4.886E+00
|
||||
542.00 1.172E+00
|
||||
543.04 4.902E+00
|
||||
544.50 1.207E+00
|
||||
546.04 4.928E+00
|
||||
547.00 1.091E+00
|
||||
548.04 4.944E+00
|
||||
549.00 1.165E+00
|
||||
550.04 4.961E+00
|
||||
551.50 1.254E+00
|
||||
553.04 4.988E+00
|
||||
554.00 1.050E+00
|
||||
555.04 5.003E+00
|
||||
556.00 1.040E+00
|
||||
557.04 5.018E+00
|
||||
558.50 1.120E+00
|
||||
560.04 5.042E+00
|
||||
561.00 1.004E+00
|
||||
562.04 5.056E+00
|
||||
563.00 1.024E+00
|
||||
564.04 5.071E+00
|
||||
565.50 1.118E+00
|
||||
567.04 5.095E+00
|
||||
568.00 1.079E+00
|
||||
569.04 5.110E+00
|
||||
570.00 1.054E+00
|
||||
571.04 5.125E+00
|
||||
572.50 1.121E+00
|
||||
574.04 5.150E+00
|
||||
575.00 1.084E+00
|
||||
576.04 5.165E+00
|
||||
577.00 1.061E+00
|
||||
578.04 5.180E+00
|
||||
579.50 1.030E+00
|
||||
581.04 5.203E+00
|
||||
582.00 1.070E+00
|
||||
583.04 5.218E+00
|
||||
584.00 1.112E+00
|
||||
585.04 5.234E+00
|
||||
586.50 1.063E+00
|
||||
588.04 5.257E+00
|
||||
589.00 9.930E-01
|
||||
590.04 5.271E+00
|
||||
591.00 1.031E+00
|
||||
592.04 5.286E+00
|
||||
593.50 1.057E+00
|
||||
595.00 5.308E+00
|
||||
596.00 1.051E+00
|
||||
597.04 5.323E+00
|
||||
598.00 1.069E+00
|
||||
599.04 5.339E+00
|
||||
600.50 1.064E+00
|
||||
602.04 5.362E+00
|
||||
603.00 9.558E-01
|
||||
604.04 5.375E+00
|
||||
605.00 9.864E-01
|
||||
606.04 5.390E+00
|
||||
607.50 1.062E+00
|
||||
609.04 5.412E+00
|
||||
610.00 1.000E+00
|
||||
611.04 5.427E+00
|
||||
612.00 1.042E+00
|
||||
613.04 5.442E+00
|
||||
616.03 5.442E+00
|
||||
617.00 1.055E+00
|
||||
618.04 5.457E+00
|
||||
619.00 9.940E-01
|
||||
620.04 5.471E+00
|
||||
621.50 1.033E+00
|
||||
623.04 5.493E+00
|
||||
624.00 9.143E-01
|
||||
625.04 5.507E+00
|
||||
626.00 8.862E-01
|
||||
627.04 5.519E+00
|
||||
628.50 9.519E-01
|
||||
630.04 5.540E+00
|
||||
631.00 9.365E-01
|
||||
632.04 5.553E+00
|
||||
633.00 9.439E-01
|
||||
634.04 5.567E+00
|
||||
635.50 9.761E-01
|
||||
637.04 5.588E+00
|
||||
638.00 8.832E-01
|
||||
639.04 5.600E+00
|
||||
640.00 9.137E-01
|
||||
641.04 5.613E+00
|
||||
642.50 9.707E-01
|
||||
644.04 5.634E+00
|
||||
645.04 8.443E-01
|
||||
646.04 5.646E+00
|
||||
647.04 9.198E-01
|
||||
648.04 5.660E+00
|
||||
649.54 9.103E-01
|
||||
651.04 5.679E+00
|
||||
652.04 8.442E-01
|
||||
653.05 5.691E+00
|
||||
654.05 8.348E-01
|
||||
655.05 5.703E+00
|
||||
656.55 9.148E-01
|
||||
658.04 5.723E+00
|
||||
659.13 7.723E-01
|
||||
660.22 5.735E+00
|
||||
661.23 8.116E-01
|
||||
662.25 5.747E+00
|
||||
663.64 9.802E-01
|
||||
665.04 5.766E+00
|
||||
666.06 8.063E-01
|
||||
667.07 5.778E+00
|
||||
668.06 8.226E-01
|
||||
669.04 5.790E+00
|
||||
670.54 8.852E-01
|
||||
672.04 5.809E+00
|
||||
673.04 8.038E-01
|
||||
674.03 5.820E+00
|
||||
675.03 8.313E-01
|
||||
676.03 5.832E+00
|
||||
677.53 8.790E-01
|
||||
679.03 5.851E+00
|
||||
680.03 7.948E-01
|
||||
681.02 5.863E+00
|
||||
682.03 7.621E-01
|
||||
683.03 5.873E+00
|
||||
684.51 8.423E-01
|
||||
685.99 5.891E+00
|
||||
686.99 7.931E-01
|
||||
687.99 5.903E+00
|
||||
689.99 5.903E+00
|
||||
691.49 9.960E-01
|
||||
692.99 5.924E+00
|
||||
693.99 8.246E-01
|
||||
694.99 5.936E+00
|
||||
695.99 7.912E-01
|
||||
696.99 5.947E+00
|
||||
698.49 8.024E-01
|
||||
699.99 5.965E+00
|
||||
700.99 5.142E-01
|
||||
701.99 5.972E+00
|
||||
702.99 8.000E-01
|
||||
703.99 5.983E+00
|
||||
705.49 9.041E-01
|
||||
706.99 6.003E+00
|
||||
707.99 7.968E-01
|
||||
708.99 6.014E+00
|
||||
709.99 7.209E-02
|
||||
710.99 6.015E+00
|
||||
712.49 9.086E-01
|
||||
713.99 6.035E+00
|
||||
714.82 9.951E-01
|
||||
715.66 6.047E+00
|
||||
716.66 8.417E-01
|
||||
717.66 6.059E+00
|
||||
719.16 9.133E-01
|
||||
720.66 6.078E+00
|
||||
721.88 5.271E-02
|
||||
723.10 6.079E+00
|
||||
724.05 9.361E-01
|
||||
724.99 6.092E+00
|
||||
726.49 8.504E-01
|
||||
727.99 6.110E+00
|
||||
728.99 7.858E-01
|
||||
729.99 6.122E+00
|
||||
730.99 7.782E-01
|
||||
731.99 6.133E+00
|
||||
733.49 8.172E-01
|
||||
734.99 6.150E+00
|
||||
735.99 7.887E-01
|
||||
736.99 6.162E+00
|
||||
737.99 6.992E-03
|
||||
738.99 6.162E+00
|
||||
740.54 7.817E-02
|
||||
742.09 6.164E+00
|
||||
743.04 1.005E+00
|
||||
743.99 6.177E+00
|
||||
745.10 7.845E-01
|
||||
746.20 6.190E+00
|
||||
748.10 7.686E-01
|
||||
749.99 6.211E+00
|
||||
751.49 7.646E-01
|
||||
752.99 6.227E+00
|
||||
754.49 7.791E-01
|
||||
755.99 6.244E+00
|
||||
756.99 7.564E-01
|
||||
757.99 6.255E+00
|
||||
758.99 7.822E-01
|
||||
760.00 6.266E+00
|
||||
761.49 7.940E-01
|
||||
762.99 6.283E+00
|
||||
763.99 7.571E-01
|
||||
764.99 6.294E+00
|
||||
765.99 7.782E-01
|
||||
766.99 6.305E+00
|
||||
768.49 7.647E-01
|
||||
769.99 6.321E+00
|
||||
770.99 7.411E-01
|
||||
771.99 6.332E+00
|
||||
772.99 7.232E-01
|
||||
773.99 6.342E+00
|
||||
775.59 7.029E-01
|
||||
777.20 6.359E+00
|
||||
778.09 7.520E-01
|
||||
778.99 6.368E+00
|
||||
779.99 6.869E-01
|
||||
780.99 6.378E+00
|
||||
782.49 7.461E-01
|
||||
783.99 6.394E+00
|
||||
785.00 6.974E-01
|
||||
786.01 6.404E+00
|
||||
787.02 6.725E-01
|
||||
788.04 6.414E+00
|
||||
789.52 7.365E-01
|
||||
790.99 6.430E+00
|
||||
791.99 6.839E-01
|
||||
792.99 6.439E+00
|
||||
793.99 6.734E-01
|
||||
794.99 6.449E+00
|
||||
796.49 7.218E-01
|
||||
797.99 6.465E+00
|
||||
798.99 7.068E-01
|
||||
799.99 6.475E+00
|
||||
800.99 7.003E-01
|
||||
801.99 6.485E+00
|
||||
803.49 7.270E-01
|
||||
804.99 6.500E+00
|
||||
805.99 6.711E-01
|
||||
806.99 6.510E+00
|
||||
807.99 6.775E-01
|
||||
808.99 6.520E+00
|
||||
810.49 7.074E-01
|
||||
811.99 6.535E+00
|
||||
813.49 5.252E-01
|
||||
814.99 6.546E+00
|
||||
815.49 6.667E-01
|
||||
815.99 6.551E+00
|
||||
817.49 6.992E-01
|
||||
818.99 6.566E+00
|
||||
819.99 6.833E-01
|
||||
821.00 6.576E+00
|
||||
821.99 6.751E-01
|
||||
822.99 6.586E+00
|
||||
824.49 6.595E-01
|
||||
825.99 6.600E+00
|
||||
827.99 4.070E-01
|
||||
829.99 6.611E+00
|
||||
831.49 6.776E-01
|
||||
832.99 6.626E+00
|
||||
833.99 6.391E-01
|
||||
834.99 6.635E+00
|
||||
835.99 6.460E-01
|
||||
836.99 6.644E+00
|
||||
838.49 6.736E-01
|
||||
839.99 6.659E+00
|
||||
840.99 6.419E-01
|
||||
841.99 6.668E+00
|
||||
842.99 6.230E-01
|
||||
843.99 6.677E+00
|
||||
845.49 6.350E-01
|
||||
846.99 6.691E+00
|
||||
847.99 6.280E-01
|
||||
848.99 6.700E+00
|
||||
849.99 3.630E-01
|
||||
850.99 6.705E+00
|
||||
852.49 5.023E-01
|
||||
853.99 6.716E+00
|
||||
854.99 5.993E-01
|
||||
855.99 6.724E+00
|
||||
856.99 5.771E-01
|
||||
857.99 6.733E+00
|
||||
859.49 5.930E-01
|
||||
860.99 6.745E+00
|
||||
861.99 5.935E-01
|
||||
862.99 6.754E+00
|
||||
863.99 5.673E-01
|
||||
864.99 6.762E+00
|
||||
866.49 6.000E-01
|
||||
867.99 6.775E+00
|
||||
869.03 5.514E-01
|
||||
870.08 6.783E+00
|
||||
871.03 5.790E-01
|
||||
871.99 6.791E+00
|
||||
873.49 5.716E-01
|
||||
874.99 6.803E+00
|
||||
875.99 6.915E-01
|
||||
876.99 6.813E+00
|
||||
877.99 7.004E-01
|
||||
878.99 6.823E+00
|
||||
880.49 5.804E-01
|
||||
881.99 6.836E+00
|
||||
882.99 5.453E-01
|
||||
884.00 6.844E+00
|
||||
884.99 5.473E-01
|
||||
885.99 6.851E+00
|
||||
887.49 5.446E-01
|
||||
888.99 6.863E+00
|
||||
889.99 5.250E-01
|
||||
890.99 6.871E+00
|
||||
891.99 5.421E-01
|
||||
892.99 6.878E+00
|
||||
894.49 5.285E-01
|
||||
895.99 6.890E+00
|
||||
896.99 5.263E-01
|
||||
897.99 6.897E+00
|
||||
898.99 5.299E-01
|
||||
899.99 6.905E+00
|
||||
901.51 5.257E-01
|
||||
903.03 6.916E+00
|
||||
904.03 5.245E-01
|
||||
905.03 6.924E+00
|
||||
906.03 5.255E-01
|
||||
907.03 6.932E+00
|
||||
908.53 5.400E-01
|
||||
910.03 6.943E+00
|
||||
911.03 5.284E-01
|
||||
912.03 6.951E+00
|
||||
913.03 4.999E-01
|
||||
914.03 6.958E+00
|
||||
915.53 5.273E-01
|
||||
917.03 6.969E+00
|
||||
918.03 5.093E-01
|
||||
919.03 6.977E+00
|
||||
920.03 4.789E-01
|
||||
921.03 6.983E+00
|
||||
922.53 4.931E-01
|
||||
924.03 6.994E+00
|
||||
925.03 4.842E-01
|
||||
926.03 7.001E+00
|
||||
927.03 4.731E-01
|
||||
928.03 7.008E+00
|
||||
929.53 4.994E-01
|
||||
931.03 7.018E+00
|
||||
932.03 4.866E-01
|
||||
933.03 7.025E+00
|
||||
934.03 4.919E-01
|
||||
935.03 7.033E+00
|
||||
936.53 4.958E-01
|
||||
938.03 7.043E+00
|
||||
939.03 4.942E-01
|
||||
940.03 7.050E+00
|
||||
941.03 4.917E-01
|
||||
942.03 7.057E+00
|
||||
|
Can't render this file because it has a wrong number of fields in line 2.
|
39
phreeqc3-examples/HTO_rad.tsv
Normal file
39
phreeqc3-examples/HTO_rad.tsv
Normal file
@ -0,0 +1,39 @@
|
||||
Days A_HTO Flux
|
||||
y_axis 2 1
|
||||
0.0 0 0
|
||||
0.5 3.699E-03
|
||||
1.0 2.653E-04
|
||||
1.5 5.798E-01
|
||||
2.0 4.184E-02
|
||||
2.5 1.042E+00
|
||||
3.0 1.166E-01
|
||||
3.5 1.338E+00
|
||||
4.0 2.125E-01
|
||||
4.5 1.455E+00
|
||||
5.0 3.168E-01
|
||||
5.5 1.606E+00
|
||||
6.0 4.272E-01
|
||||
6.5 1.546E+00
|
||||
7.0 5.427E-01
|
||||
7.5 1.633E+00
|
||||
8.0 6.598E-01
|
||||
8.5 1.539E+00
|
||||
9.0 7.701E-01
|
||||
9.5 1.618E+00
|
||||
10.0 8.865E-01
|
||||
10.5 1.545E+00
|
||||
11.0 9.973E-01
|
||||
11.5 1.599E+00
|
||||
12.0 1.112E+00
|
||||
12.5 1.565E+00
|
||||
13.0 1.224E+00
|
||||
13.5 1.563E+00
|
||||
14.0 1.336E+00
|
||||
14.5 1.565E+00
|
||||
15.0 1.448E+00
|
||||
15.5 1.550E+00
|
||||
16.0 1.559E+00
|
||||
16.5 1.528E+00
|
||||
17.0 1.669E+00
|
||||
17.5 1.503E+00
|
||||
18.0 1.777E+00
|
||||
|
414
phreeqc3-examples/Makefile
Normal file
414
phreeqc3-examples/Makefile
Normal file
@ -0,0 +1,414 @@
|
||||
# Makefile.in generated by automake 1.11.1 from Makefile.am.
|
||||
# examples/Makefile. Generated from Makefile.in by configure.
|
||||
|
||||
# Copyright (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002,
|
||||
# 2003, 2004, 2005, 2006, 2007, 2008, 2009 Free Software Foundation,
|
||||
# Inc.
|
||||
# This Makefile.in is free software; the Free Software Foundation
|
||||
# gives unlimited permission to copy and/or distribute it,
|
||||
# with or without modifications, as long as this notice is preserved.
|
||||
|
||||
# This program is distributed in the hope that it will be useful,
|
||||
# but WITHOUT ANY WARRANTY, to the extent permitted by law; without
|
||||
# even the implied warranty of MERCHANTABILITY or FITNESS FOR A
|
||||
# PARTICULAR PURPOSE.
|
||||
|
||||
|
||||
|
||||
|
||||
pkgdatadir = $(datadir)/phreeqc
|
||||
pkgincludedir = $(includedir)/phreeqc
|
||||
pkglibdir = $(libdir)/phreeqc
|
||||
pkglibexecdir = $(libexecdir)/phreeqc
|
||||
am__cd = CDPATH="$${ZSH_VERSION+.}$(PATH_SEPARATOR)" && cd
|
||||
install_sh_DATA = $(install_sh) -c -m 644
|
||||
install_sh_PROGRAM = $(install_sh) -c
|
||||
install_sh_SCRIPT = $(install_sh) -c
|
||||
INSTALL_HEADER = $(INSTALL_DATA)
|
||||
transform = $(program_transform_name)
|
||||
NORMAL_INSTALL = :
|
||||
PRE_INSTALL = :
|
||||
POST_INSTALL = :
|
||||
NORMAL_UNINSTALL = :
|
||||
PRE_UNINSTALL = :
|
||||
POST_UNINSTALL = :
|
||||
subdir = examples
|
||||
DIST_COMMON = $(dist_examples_DATA) $(srcdir)/Makefile.am \
|
||||
$(srcdir)/Makefile.in
|
||||
ACLOCAL_M4 = $(top_srcdir)/aclocal.m4
|
||||
am__aclocal_m4_deps = $(top_srcdir)/configure.ac
|
||||
am__configure_deps = $(am__aclocal_m4_deps) $(CONFIGURE_DEPENDENCIES) \
|
||||
$(ACLOCAL_M4)
|
||||
mkinstalldirs = $(install_sh) -d
|
||||
CONFIG_CLEAN_FILES =
|
||||
CONFIG_CLEAN_VPATH_FILES =
|
||||
SOURCES =
|
||||
DIST_SOURCES =
|
||||
am__vpath_adj_setup = srcdirstrip=`echo "$(srcdir)" | sed 's|.|.|g'`;
|
||||
am__vpath_adj = case $$p in \
|
||||
$(srcdir)/*) f=`echo "$$p" | sed "s|^$$srcdirstrip/||"`;; \
|
||||
*) f=$$p;; \
|
||||
esac;
|
||||
am__strip_dir = f=`echo $$p | sed -e 's|^.*/||'`;
|
||||
am__install_max = 40
|
||||
am__nobase_strip_setup = \
|
||||
srcdirstrip=`echo "$(srcdir)" | sed 's/[].[^$$\\*|]/\\\\&/g'`
|
||||
am__nobase_strip = \
|
||||
for p in $$list; do echo "$$p"; done | sed -e "s|$$srcdirstrip/||"
|
||||
am__nobase_list = $(am__nobase_strip_setup); \
|
||||
for p in $$list; do echo "$$p $$p"; done | \
|
||||
sed "s| $$srcdirstrip/| |;"' / .*\//!s/ .*/ ./; s,\( .*\)/[^/]*$$,\1,' | \
|
||||
$(AWK) 'BEGIN { files["."] = "" } { files[$$2] = files[$$2] " " $$1; \
|
||||
if (++n[$$2] == $(am__install_max)) \
|
||||
{ print $$2, files[$$2]; n[$$2] = 0; files[$$2] = "" } } \
|
||||
END { for (dir in files) print dir, files[dir] }'
|
||||
am__base_list = \
|
||||
sed '$$!N;$$!N;$$!N;$$!N;$$!N;$$!N;$$!N;s/\n/ /g' | \
|
||||
sed '$$!N;$$!N;$$!N;$$!N;s/\n/ /g'
|
||||
am__installdirs = "$(DESTDIR)$(examplesdir)"
|
||||
DATA = $(dist_examples_DATA)
|
||||
DISTFILES = $(DIST_COMMON) $(DIST_SOURCES) $(TEXINFOS) $(EXTRA_DIST)
|
||||
ACLOCAL = ${SHELL} /raid/home/dlpark/programs/phreeqc3-trunk/config/missing --run aclocal-1.11
|
||||
AMTAR = ${SHELL} /raid/home/dlpark/programs/phreeqc3-trunk/config/missing --run tar
|
||||
AUTOCONF = ${SHELL} /raid/home/dlpark/programs/phreeqc3-trunk/config/missing --run autoconf
|
||||
AUTOHEADER = ${SHELL} /raid/home/dlpark/programs/phreeqc3-trunk/config/missing --run autoheader
|
||||
AUTOMAKE = ${SHELL} /raid/home/dlpark/programs/phreeqc3-trunk/config/missing --run automake-1.11
|
||||
AWK = gawk
|
||||
CPPFLAGS =
|
||||
CXX = g++
|
||||
CXXCPP = g++ -E
|
||||
CXXDEPMODE = depmode=gcc3
|
||||
CXXFLAGS = -g -O2
|
||||
CYGPATH_W = echo
|
||||
DEFS = -DPACKAGE_NAME=\"phreeqc\" -DPACKAGE_TARNAME=\"phreeqc\" -DPACKAGE_VERSION=\"3.0.0-7109\" -DPACKAGE_STRING=\"phreeqc\ 3.0.0-7109\" -DPACKAGE_BUGREPORT=\"dlpark@usgs.gov\" -DNDEBUG=1 -DSTDC_HEADERS=1 -DHAVE_SYS_TYPES_H=1 -DHAVE_SYS_STAT_H=1 -DHAVE_STDLIB_H=1 -DHAVE_STRING_H=1 -DHAVE_MEMORY_H=1 -DHAVE_STRINGS_H=1 -DHAVE_INTTYPES_H=1 -DHAVE_STDINT_H=1 -DHAVE_UNISTD_H=1 -DHAVE_FLOAT_H=1 -DHAVE_LIMITS_H=1 -DHAVE_MEMORY_H=1 -DHAVE_STDDEF_H=1 -DHAVE_STDLIB_H=1 -DHAVE_STDLIB_H=1 -DHAVE_MALLOC=1 -DHAVE_STDLIB_H=1 -DHAVE_REALLOC=1 -DHAVE_MEMMOVE=1 -DHAVE_MEMSET=1 -DHAVE_STRCHR=1 -DHAVE_STRCSPN=1 -DHAVE_STRTOL=1 -DHAVE_FLOOR=1 -DHAVE_POW=1 -DHAVE_SQRT=1 -DHAVE_ISFINITE=/\*\*/ -DHAVE_FINITE=/\*\*/ -DHAVE_ISNAN=1 -DINVERSE_CL1MP=1
|
||||
DEPDIR = .deps
|
||||
ECHO_C =
|
||||
ECHO_N = -n
|
||||
ECHO_T =
|
||||
EGREP = /bin/grep -E
|
||||
EXEEXT =
|
||||
GREP = /bin/grep
|
||||
INSTALL = /usr/bin/install -c
|
||||
INSTALL_DATA = ${INSTALL} -m 644
|
||||
INSTALL_PROGRAM = ${INSTALL}
|
||||
INSTALL_SCRIPT = ${INSTALL}
|
||||
INSTALL_STRIP_PROGRAM = $(install_sh) -c -s
|
||||
LDFLAGS =
|
||||
LIBGMP = -lgmp
|
||||
LIBOBJS =
|
||||
LIBS =
|
||||
LTLIBOBJS =
|
||||
MAKEINFO = ${SHELL} /raid/home/dlpark/programs/phreeqc3-trunk/config/missing --run makeinfo
|
||||
MKDIR_P = /bin/mkdir -p
|
||||
OBJEXT = o
|
||||
PACKAGE = phreeqc
|
||||
PACKAGE_BUGREPORT = dlpark@usgs.gov
|
||||
PACKAGE_NAME = phreeqc
|
||||
PACKAGE_STRING = phreeqc 3.0.0-7109
|
||||
PACKAGE_TARNAME = phreeqc
|
||||
PACKAGE_VERSION = 3.0.0-7109
|
||||
PATH_SEPARATOR = :
|
||||
POW_LIB =
|
||||
SET_MAKE =
|
||||
SHELL = /bin/sh
|
||||
STRIP =
|
||||
VERSION = 3.0.0-7109
|
||||
abs_builddir = /raid/home/dlpark/programs/phreeqc3-trunk/examples
|
||||
abs_srcdir = /raid/home/dlpark/programs/phreeqc3-trunk/examples
|
||||
abs_top_builddir = /raid/home/dlpark/programs/phreeqc3-trunk
|
||||
abs_top_srcdir = /raid/home/dlpark/programs/phreeqc3-trunk
|
||||
ac_ct_CXX = g++
|
||||
am__include = include
|
||||
am__leading_dot = .
|
||||
am__quote =
|
||||
am__tar = ${AMTAR} chof - "$$tardir"
|
||||
am__untar = ${AMTAR} xf -
|
||||
bindir = ${exec_prefix}/bin
|
||||
build_alias =
|
||||
builddir = .
|
||||
datadir = ${datarootdir}
|
||||
datarootdir = ${prefix}/share
|
||||
docdir = ${datarootdir}/doc/${PACKAGE_TARNAME}
|
||||
dvidir = ${docdir}
|
||||
exec_prefix = ${prefix}
|
||||
host_alias =
|
||||
htmldir = ${docdir}
|
||||
includedir = ${prefix}/include
|
||||
infodir = ${datarootdir}/info
|
||||
install_sh = ${SHELL} /raid/home/dlpark/programs/phreeqc3-trunk/config/install-sh
|
||||
libdir = ${exec_prefix}/lib
|
||||
libexecdir = ${exec_prefix}/libexec
|
||||
localedir = ${datarootdir}/locale
|
||||
localstatedir = ${prefix}/var
|
||||
mandir = ${datarootdir}/man
|
||||
mkdir_p = /bin/mkdir -p
|
||||
oldincludedir = /usr/include
|
||||
pdfdir = ${docdir}
|
||||
prefix = /usr/local
|
||||
program_transform_name = s,x,x,
|
||||
psdir = ${docdir}
|
||||
sbindir = ${exec_prefix}/sbin
|
||||
sharedstatedir = ${prefix}/com
|
||||
srcdir = .
|
||||
sysconfdir = ${prefix}/etc
|
||||
target_alias =
|
||||
top_build_prefix = ../
|
||||
top_builddir = ..
|
||||
top_srcdir = ..
|
||||
EXTRA_DIST = CMakeLists.txt
|
||||
|
||||
# Docs
|
||||
#
|
||||
examplesdir = $(docdir)/examples
|
||||
dist_examples_DATA = $(EXAMPLES)
|
||||
EXAMPLES = \
|
||||
ex1 \
|
||||
ex2 \
|
||||
ex2b \
|
||||
ex2b.tsv \
|
||||
ex3 \
|
||||
ex4 \
|
||||
ex5 \
|
||||
ex6 \
|
||||
ex7 \
|
||||
ex8 \
|
||||
ex9 \
|
||||
ex10 \
|
||||
ex11 \
|
||||
ex12 \
|
||||
ex12a \
|
||||
ex13a \
|
||||
ex13ac \
|
||||
ex13b \
|
||||
ex13c \
|
||||
ex14 \
|
||||
ex15 \
|
||||
ex15a \
|
||||
ex15b \
|
||||
ex15.dat \
|
||||
ex16 \
|
||||
ex17 \
|
||||
ex17b \
|
||||
ex18 \
|
||||
ex19 \
|
||||
ex19_meas.tsv \
|
||||
ex19b \
|
||||
ex20a \
|
||||
ex20b \
|
||||
ex20-c13.tsv \
|
||||
ex20-c14.tsv \
|
||||
ex21 \
|
||||
ex21_Cl_tr_rad.tsv \
|
||||
ex21_Cs_rad.tsv \
|
||||
ex21_HTO_rad.tsv \
|
||||
ex21_Na_tr_rad.tsv \
|
||||
ex22 \
|
||||
Zn1e_4 \
|
||||
Zn1e_7
|
||||
|
||||
all: all-am
|
||||
|
||||
.SUFFIXES:
|
||||
$(srcdir)/Makefile.in: $(srcdir)/Makefile.am $(am__configure_deps)
|
||||
@for dep in $?; do \
|
||||
case '$(am__configure_deps)' in \
|
||||
*$$dep*) \
|
||||
( cd $(top_builddir) && $(MAKE) $(AM_MAKEFLAGS) am--refresh ) \
|
||||
&& { if test -f $@; then exit 0; else break; fi; }; \
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign examples/Makefile'; \
|
||||
$(am__cd) $(top_srcdir) && \
|
||||
$(AUTOMAKE) --foreign examples/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
*config.status*) \
|
||||
cd $(top_builddir) && $(MAKE) $(AM_MAKEFLAGS) am--refresh;; \
|
||||
*) \
|
||||
echo ' cd $(top_builddir) && $(SHELL) ./config.status $(subdir)/$@ $(am__depfiles_maybe)'; \
|
||||
cd $(top_builddir) && $(SHELL) ./config.status $(subdir)/$@ $(am__depfiles_maybe);; \
|
||||
esac;
|
||||
|
||||
$(top_builddir)/config.status: $(top_srcdir)/configure $(CONFIG_STATUS_DEPENDENCIES)
|
||||
cd $(top_builddir) && $(MAKE) $(AM_MAKEFLAGS) am--refresh
|
||||
|
||||
$(top_srcdir)/configure: $(am__configure_deps)
|
||||
cd $(top_builddir) && $(MAKE) $(AM_MAKEFLAGS) am--refresh
|
||||
$(ACLOCAL_M4): $(am__aclocal_m4_deps)
|
||||
cd $(top_builddir) && $(MAKE) $(AM_MAKEFLAGS) am--refresh
|
||||
$(am__aclocal_m4_deps):
|
||||
install-dist_examplesDATA: $(dist_examples_DATA)
|
||||
@$(NORMAL_INSTALL)
|
||||
test -z "$(examplesdir)" || $(MKDIR_P) "$(DESTDIR)$(examplesdir)"
|
||||
@list='$(dist_examples_DATA)'; test -n "$(examplesdir)" || list=; \
|
||||
for p in $$list; do \
|
||||
if test -f "$$p"; then d=; else d="$(srcdir)/"; fi; \
|
||||
echo "$$d$$p"; \
|
||||
done | $(am__base_list) | \
|
||||
while read files; do \
|
||||
echo " $(INSTALL_DATA) $$files '$(DESTDIR)$(examplesdir)'"; \
|
||||
$(INSTALL_DATA) $$files "$(DESTDIR)$(examplesdir)" || exit $$?; \
|
||||
done
|
||||
|
||||
uninstall-dist_examplesDATA:
|
||||
@$(NORMAL_UNINSTALL)
|
||||
@list='$(dist_examples_DATA)'; test -n "$(examplesdir)" || list=; \
|
||||
files=`for p in $$list; do echo $$p; done | sed -e 's|^.*/||'`; \
|
||||
test -n "$$files" || exit 0; \
|
||||
echo " ( cd '$(DESTDIR)$(examplesdir)' && rm -f" $$files ")"; \
|
||||
cd "$(DESTDIR)$(examplesdir)" && rm -f $$files
|
||||
tags: TAGS
|
||||
TAGS:
|
||||
|
||||
ctags: CTAGS
|
||||
CTAGS:
|
||||
|
||||
|
||||
distdir: $(DISTFILES)
|
||||
@srcdirstrip=`echo "$(srcdir)" | sed 's/[].[^$$\\*]/\\\\&/g'`; \
|
||||
topsrcdirstrip=`echo "$(top_srcdir)" | sed 's/[].[^$$\\*]/\\\\&/g'`; \
|
||||
list='$(DISTFILES)'; \
|
||||
dist_files=`for file in $$list; do echo $$file; done | \
|
||||
sed -e "s|^$$srcdirstrip/||;t" \
|
||||
-e "s|^$$topsrcdirstrip/|$(top_builddir)/|;t"`; \
|
||||
case $$dist_files in \
|
||||
*/*) $(MKDIR_P) `echo "$$dist_files" | \
|
||||
sed '/\//!d;s|^|$(distdir)/|;s,/[^/]*$$,,' | \
|
||||
sort -u` ;; \
|
||||
esac; \
|
||||
for file in $$dist_files; do \
|
||||
if test -f $$file || test -d $$file; then d=.; else d=$(srcdir); fi; \
|
||||
if test -d $$d/$$file; then \
|
||||
dir=`echo "/$$file" | sed -e 's,/[^/]*$$,,'`; \
|
||||
if test -d "$(distdir)/$$file"; then \
|
||||
find "$(distdir)/$$file" -type d ! -perm -700 -exec chmod u+rwx {} \;; \
|
||||
fi; \
|
||||
if test -d $(srcdir)/$$file && test $$d != $(srcdir); then \
|
||||
cp -fpR $(srcdir)/$$file "$(distdir)$$dir" || exit 1; \
|
||||
find "$(distdir)/$$file" -type d ! -perm -700 -exec chmod u+rwx {} \;; \
|
||||
fi; \
|
||||
cp -fpR $$d/$$file "$(distdir)$$dir" || exit 1; \
|
||||
else \
|
||||
test -f "$(distdir)/$$file" \
|
||||
|| cp -p $$d/$$file "$(distdir)/$$file" \
|
||||
|| exit 1; \
|
||||
fi; \
|
||||
done
|
||||
check-am: all-am
|
||||
check: check-am
|
||||
all-am: Makefile $(DATA)
|
||||
installdirs:
|
||||
for dir in "$(DESTDIR)$(examplesdir)"; do \
|
||||
test -z "$$dir" || $(MKDIR_P) "$$dir"; \
|
||||
done
|
||||
install: install-am
|
||||
install-exec: install-exec-am
|
||||
install-data: install-data-am
|
||||
uninstall: uninstall-am
|
||||
|
||||
install-am: all-am
|
||||
@$(MAKE) $(AM_MAKEFLAGS) install-exec-am install-data-am
|
||||
|
||||
installcheck: installcheck-am
|
||||
install-strip:
|
||||
$(MAKE) $(AM_MAKEFLAGS) INSTALL_PROGRAM="$(INSTALL_STRIP_PROGRAM)" \
|
||||
install_sh_PROGRAM="$(INSTALL_STRIP_PROGRAM)" INSTALL_STRIP_FLAG=-s \
|
||||
`test -z '$(STRIP)' || \
|
||||
echo "INSTALL_PROGRAM_ENV=STRIPPROG='$(STRIP)'"` install
|
||||
mostlyclean-generic:
|
||||
|
||||
clean-generic:
|
||||
|
||||
distclean-generic:
|
||||
-test -z "$(CONFIG_CLEAN_FILES)" || rm -f $(CONFIG_CLEAN_FILES)
|
||||
-test . = "$(srcdir)" || test -z "$(CONFIG_CLEAN_VPATH_FILES)" || rm -f $(CONFIG_CLEAN_VPATH_FILES)
|
||||
|
||||
maintainer-clean-generic:
|
||||
@echo "This command is intended for maintainers to use"
|
||||
@echo "it deletes files that may require special tools to rebuild."
|
||||
clean: clean-am
|
||||
|
||||
clean-am: clean-generic mostlyclean-am
|
||||
|
||||
distclean: distclean-am
|
||||
-rm -f Makefile
|
||||
distclean-am: clean-am distclean-generic
|
||||
|
||||
dvi: dvi-am
|
||||
|
||||
dvi-am:
|
||||
|
||||
html: html-am
|
||||
|
||||
html-am:
|
||||
|
||||
info: info-am
|
||||
|
||||
info-am:
|
||||
|
||||
install-data-am: install-dist_examplesDATA
|
||||
|
||||
install-dvi: install-dvi-am
|
||||
|
||||
install-dvi-am:
|
||||
|
||||
install-exec-am:
|
||||
|
||||
install-html: install-html-am
|
||||
|
||||
install-html-am:
|
||||
|
||||
install-info: install-info-am
|
||||
|
||||
install-info-am:
|
||||
|
||||
install-man:
|
||||
|
||||
install-pdf: install-pdf-am
|
||||
|
||||
install-pdf-am:
|
||||
|
||||
install-ps: install-ps-am
|
||||
|
||||
install-ps-am:
|
||||
|
||||
installcheck-am:
|
||||
|
||||
maintainer-clean: maintainer-clean-am
|
||||
-rm -f Makefile
|
||||
maintainer-clean-am: distclean-am maintainer-clean-generic
|
||||
|
||||
mostlyclean: mostlyclean-am
|
||||
|
||||
mostlyclean-am: mostlyclean-generic
|
||||
|
||||
pdf: pdf-am
|
||||
|
||||
pdf-am:
|
||||
|
||||
ps: ps-am
|
||||
|
||||
ps-am:
|
||||
|
||||
uninstall-am: uninstall-dist_examplesDATA
|
||||
|
||||
.MAKE: install-am install-strip
|
||||
|
||||
.PHONY: all all-am check check-am clean clean-generic distclean \
|
||||
distclean-generic distdir dvi dvi-am html html-am info info-am \
|
||||
install install-am install-data install-data-am \
|
||||
install-dist_examplesDATA install-dvi install-dvi-am \
|
||||
install-exec install-exec-am install-html install-html-am \
|
||||
install-info install-info-am install-man install-pdf \
|
||||
install-pdf-am install-ps install-ps-am install-strip \
|
||||
installcheck installcheck-am installdirs maintainer-clean \
|
||||
maintainer-clean-generic mostlyclean mostlyclean-generic pdf \
|
||||
pdf-am ps ps-am uninstall uninstall-am \
|
||||
uninstall-dist_examplesDATA
|
||||
|
||||
|
||||
# Tell versions [3.59,3.63) of GNU make to not export all variables.
|
||||
# Otherwise a system limit (for SysV at least) may be exceeded.
|
||||
.NOEXPORT:
|
||||
54
phreeqc3-examples/Makefile.am
Normal file
54
phreeqc3-examples/Makefile.am
Normal file
@ -0,0 +1,54 @@
|
||||
EXTRA_DIST= \
|
||||
CMakeLists.txt
|
||||
|
||||
# Docs
|
||||
#
|
||||
examplesdir = $(docdir)/examples
|
||||
|
||||
dist_examples_DATA = $(EXAMPLES)
|
||||
|
||||
EXAMPLES= \
|
||||
co2.tsv \
|
||||
ex1 \
|
||||
ex2 \
|
||||
ex2b \
|
||||
ex2b.tsv \
|
||||
ex3 \
|
||||
ex4 \
|
||||
ex5 \
|
||||
ex6 \
|
||||
ex7 \
|
||||
ex8 \
|
||||
ex9 \
|
||||
ex10 \
|
||||
ex11 \
|
||||
ex12 \
|
||||
ex12a \
|
||||
ex13a \
|
||||
ex13ac \
|
||||
ex13b \
|
||||
ex13c \
|
||||
ex14 \
|
||||
ex15 \
|
||||
ex15a \
|
||||
ex15b \
|
||||
ex15.dat \
|
||||
ex16 \
|
||||
ex17 \
|
||||
ex17b \
|
||||
ex18 \
|
||||
ex19 \
|
||||
ex19_meas.tsv \
|
||||
ex19b \
|
||||
ex20a \
|
||||
ex20b \
|
||||
ex20-c13.tsv \
|
||||
ex20-c14.tsv \
|
||||
ex21 \
|
||||
ex21_Cl_tr_rad.tsv \
|
||||
ex21_Cs_rad.tsv \
|
||||
ex21_HTO_rad.tsv \
|
||||
ex21_Na_tr_rad.tsv \
|
||||
ex22 \
|
||||
Zn1e_4 \
|
||||
Zn1e_7
|
||||
136
phreeqc3-examples/Makefile.old
Normal file
136
phreeqc3-examples/Makefile.old
Normal file
@ -0,0 +1,136 @@
|
||||
CFG1 :=`uname`
|
||||
CFG :=$(shell echo $(CFG1) | sed "s/Linux.*/Linux/")
|
||||
|
||||
INPUT=../examples
|
||||
PHREEQCDAT=../database/phreeqc.dat
|
||||
PITZERDAT=../database/pitzer.dat
|
||||
ISODAT=../database/iso.dat
|
||||
|
||||
#VALGRIND=valgrind --leak-check=full
|
||||
VALGRIND=
|
||||
|
||||
ifeq ($(CFG), Linux)
|
||||
PHREEQC=../src/Class_release_64/phreeqc
|
||||
else
|
||||
PHREEQC=../x64/Release/phreeqc.exe
|
||||
endif
|
||||
|
||||
all: ex1.out ex2.out ex2b.out ex3.out ex4.out ex5.out ex6.out ex7.out ex8.out ex9.out \
|
||||
ex10.out ex11.out ex12.out ex12a.out ex13a.out ex13b.out ex13c.out ex13ac.out \
|
||||
ex14.out ex15.out ex15a.out ex15b.out ex16.out ex17.out ex17b.out ex18.out \
|
||||
ex19.out ex19b.out ex20a.out ex20b.out ex21.out ex22.out
|
||||
|
||||
ex1.out: $(INPUT)/ex1 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex1 ex1.out $(PHREEQCDAT) ex1.log
|
||||
|
||||
ex2.out: $(INPUT)/ex2 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex2 ex2.out $(PHREEQCDAT) ex2.log
|
||||
|
||||
ex2b.out: $(INPUT)/ex2b $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex2b ex2b.out $(PHREEQCDAT) ex2b.log
|
||||
|
||||
ex3.out: $(INPUT)/ex3 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex3 ex3.out $(PHREEQCDAT) ex3.log
|
||||
|
||||
ex4.out: $(INPUT)/ex4 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex4 ex4.out $(PHREEQCDAT) ex4.log
|
||||
|
||||
ex5.out: $(INPUT)/ex5 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex5 ex5.out $(PHREEQCDAT) ex5.log
|
||||
|
||||
ex6.out: $(INPUT)/ex6 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex6 ex6.out $(PHREEQCDAT) ex6.log
|
||||
|
||||
ex7.out: $(INPUT)/ex7 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex7 ex7.out $(PHREEQCDAT) ex7.log
|
||||
|
||||
ex8.out: $(INPUT)/ex8 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex8 ex8.out $(PHREEQCDAT) ex8.log
|
||||
|
||||
ex9.out: $(INPUT)/ex9 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex9 ex9.out $(PHREEQCDAT) ex9.log
|
||||
|
||||
ex10.out: $(INPUT)/ex10 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex10 ex10.out $(PHREEQCDAT) ex10.log
|
||||
|
||||
ex11.out: $(INPUT)/ex11 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex11 ex11.out $(PHREEQCDAT) ex11.log
|
||||
|
||||
ex12.out: $(INPUT)/ex12 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex12 ex12.out $(PHREEQCDAT) ex12.log
|
||||
|
||||
ex12a.out: $(INPUT)/ex12a $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex12a ex12a.out $(PHREEQCDAT) ex12a.log
|
||||
|
||||
ex13a.out: $(INPUT)/ex13a $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex13a ex13a.out $(PHREEQCDAT) ex13a.log
|
||||
|
||||
ex13b.out: $(INPUT)/ex13b $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex13b ex13b.out $(PHREEQCDAT) ex13b.log
|
||||
|
||||
ex13c.out: $(INPUT)/ex13c $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex13c ex13c.out $(PHREEQCDAT) ex13c.log
|
||||
|
||||
ex13ac.out: $(INPUT)/ex13ac $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex13ac ex13ac.out $(PHREEQCDAT) ex13ac.log
|
||||
|
||||
ex14.out: $(INPUT)/ex14 $(PHREEQC) $(WATEQ4FDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex14 ex14.out $(PHREEQCDAT) ex14.log
|
||||
|
||||
ex15.out: $(INPUT)/ex15 $(PHREEQC) $(INPUT)/ex15.dat
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex15 ex15.out $(INPUT)/ex15.dat ex15.log
|
||||
|
||||
ex15a.out: $(INPUT)/ex15 $(PHREEQC) $(INPUT)/ex15.dat
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex15a ex15a.out $(INPUT)/ex15.dat ex15a.log
|
||||
|
||||
ex15b.out: $(INPUT)/ex15b $(PHREEQC) $(INPUT)/ex15.dat
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex15b ex15b.out $(INPUT)/ex15.dat ex15b.log
|
||||
|
||||
ex16.out: $(INPUT)/ex16 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex16 ex16.out $(PHREEQCDAT) ex16.log
|
||||
|
||||
ex17.out: $(INPUT)/ex17 $(PHREEQC) $(PITZERDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex17 ex17.out $(PITZERDAT) ex17.log
|
||||
|
||||
ex17b.out: $(INPUT)/ex17b $(PHREEQC) $(PITZERDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex17b ex17b.out $(PITZERDAT) ex17b.log
|
||||
|
||||
ex18.out: $(INPUT)/ex18 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex18 ex18.out $(PHREEQCDAT) ex18.log
|
||||
|
||||
ex19.out: $(INPUT)/ex19 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex19 ex19.out $(PHREEQCDAT) ex19.log
|
||||
|
||||
ex19b.out: $(INPUT)/ex19b $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex19b ex19b.out $(PHREEQCDAT) ex19b.log
|
||||
|
||||
ex20a.out: $(INPUT)/ex20a $(PHREEQC) $(ISODAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex20a ex20a.out $(ISODAT) ex20a.log
|
||||
|
||||
ex20b.out: $(INPUT)/ex20b $(PHREEQC) $(ISODAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex20b ex20b.out $(ISODAT) ex20b.log
|
||||
|
||||
ex21.out: $(INPUT)/ex21 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex21 ex21.out $(PHREEQCDAT) ex21.log
|
||||
|
||||
ex22.out: $(INPUT)/ex22 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(VALGRIND) $(PHREEQC) $(INPUT)/ex22 ex22.out $(PHREEQCDAT) ex22.log
|
||||
|
||||
diff:
|
||||
svn diff --diff-cmd diff -x -bw
|
||||
|
||||
ndiff:
|
||||
svn diff --diff-cmd /home/dlpark/bin/ndiff -x "--relative-error 1e-7"
|
||||
|
||||
clean:
|
||||
rm -f *.out *.log *.sel
|
||||
|
||||
revert:
|
||||
svn st | egrep ^! | cut -b 2- | xargs svn revert
|
||||
|
||||
diff_phreeqc:
|
||||
for FILE in ex*.out ex*.sel; \
|
||||
do \
|
||||
echo $$FILE; \
|
||||
diff -bw $$FILE ../../phreeqc/examples; \
|
||||
done;
|
||||
85
phreeqc3-examples/Na_tr_rad.tsv
Normal file
85
phreeqc3-examples/Na_tr_rad.tsv
Normal file
@ -0,0 +1,85 @@
|
||||
Days A_22Na Flux
|
||||
y_axis 2 1
|
||||
0 0 0
|
||||
0.5 2.773E-05
|
||||
1.0 1.989E-06
|
||||
1.5 5.966E-03
|
||||
2.0 4.298E-04
|
||||
2.5 3.800E-02
|
||||
3.0 3.155E-03
|
||||
3.5 9.836E-02
|
||||
4.0 1.021E-02
|
||||
4.5 1.547E-01
|
||||
5.0 2.130E-02
|
||||
5.5 2.049E-01
|
||||
6.0 3.538E-02
|
||||
6.5 2.349E-01
|
||||
7.0 5.292E-02
|
||||
7.5 2.749E-01
|
||||
8.0 7.264E-02
|
||||
8.5 3.057E-01
|
||||
9.0 9.456E-02
|
||||
9.5 3.148E-01
|
||||
10.0 1.172E-01
|
||||
10.5 3.319E-01
|
||||
11.0 1.410E-01
|
||||
11.5 3.440E-01
|
||||
12.0 1.656E-01
|
||||
12.5 3.663E-01
|
||||
13.0 1.918E-01
|
||||
13.5 3.600E-01
|
||||
14.0 2.177E-01
|
||||
14.5 3.726E-01
|
||||
15.0 2.444E-01
|
||||
15.5 3.719E-01
|
||||
16.0 2.710E-01
|
||||
16.5 3.762E-01
|
||||
17.0 2.980E-01
|
||||
17.5 3.379E-01
|
||||
18.0 3.224E-01
|
||||
18.5 4.052E-01
|
||||
19.0 3.513E-01
|
||||
19.5 3.831E-01
|
||||
20.0 3.787E-01
|
||||
20.5 3.890E-01
|
||||
21.0 4.066E-01
|
||||
21.5 3.899E-01
|
||||
22.0 4.346E-01
|
||||
22.5 3.955E-01
|
||||
23.0 4.630E-01
|
||||
23.5 3.905E-01
|
||||
24.0 4.911E-01
|
||||
24.5 3.523E-01
|
||||
25.0 5.164E-01
|
||||
25.5 4.113E-01
|
||||
26.0 5.457E-01
|
||||
26.5 3.825E-01
|
||||
27.0 5.731E-01
|
||||
27.5 3.876E-01
|
||||
28.0 6.009E-01
|
||||
28.5 3.779E-01
|
||||
29.0 6.280E-01
|
||||
29.5 3.764E-01
|
||||
30.0 6.550E-01
|
||||
30.5 3.789E-01
|
||||
31.0 6.822E-01
|
||||
31.5 3.697E-01
|
||||
32.0 7.087E-01
|
||||
32.5 3.397E-01
|
||||
33.0 7.330E-01
|
||||
33.5 4.001E-01
|
||||
34.0 7.617E-01
|
||||
34.5 3.800E-01
|
||||
35.0 7.890E-01
|
||||
35.5 3.802E-01
|
||||
36.0 8.162E-01
|
||||
36.5 3.763E-01
|
||||
37.0 8.432E-01
|
||||
37.5 3.780E-01
|
||||
38.0 8.703E-01
|
||||
38.5 3.730E-01
|
||||
39.0 8.970E-01
|
||||
39.5 3.697E-01
|
||||
40.0 9.236E-01
|
||||
40.5 3.684E-01
|
||||
41.0 9.500E-01
|
||||
|
67
phreeqc3-examples/Zn1e_4
Normal file
67
phreeqc3-examples/Zn1e_4
Normal file
@ -0,0 +1,67 @@
|
||||
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.2500e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.5000e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.7500e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.2500e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.5000e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.7500e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.2500e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.5000e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.7500e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -8 NaOH 10.0
|
||||
END
|
||||
|
||||
67
phreeqc3-examples/Zn1e_7
Normal file
67
phreeqc3-examples/Zn1e_7
Normal file
@ -0,0 +1,67 @@
|
||||
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.2500e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.5000e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.7500e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.2500e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.5000e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.7500e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.2500e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.5000e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.7500e+00 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -8 NaOH 10.0
|
||||
END
|
||||
|
||||
84
phreeqc3-examples/co2.tsv
Normal file
84
phreeqc3-examples/co2.tsv
Normal file
@ -0,0 +1,84 @@
|
||||
P 25C 50C 75C 100C
|
||||
10.7 0.3000
|
||||
26.3 0.7068
|
||||
35.8 0.9356
|
||||
50.1 1.2051
|
||||
50.1 1.2203
|
||||
75.2 1.3932
|
||||
100.2 1.4186
|
||||
101.4 1.4339
|
||||
136.0 1.4695
|
||||
150.4 1.4695
|
||||
151.6 1.4898
|
||||
176.6 1.5254
|
||||
200.5 1.5203
|
||||
202.9 1.5610
|
||||
249.4 1.5763
|
||||
299.5 1.6220
|
||||
399.8 1.7237
|
||||
9.5 0.1831
|
||||
25.3 0.433
|
||||
40.5 0.612
|
||||
50.6 0.771
|
||||
50.7 0.769
|
||||
60.6 0.908
|
||||
68.2 0.932
|
||||
70.8 0.994
|
||||
75.3 0.989
|
||||
76.0 1.005
|
||||
80.8 1.075
|
||||
87.2 0.999
|
||||
90.9 1.133
|
||||
100.9 1.162
|
||||
101 1.176
|
||||
101.3 1.180
|
||||
101.3 1.143
|
||||
101.3 1.121
|
||||
111.0 1.191
|
||||
121.0 1.214
|
||||
122.1 1.188
|
||||
126.7 1.194
|
||||
141.1 1.231
|
||||
147.5 1.257
|
||||
147.5 1.253
|
||||
152.0 1.234
|
||||
152.0 1.191
|
||||
176.8 1.285
|
||||
200 1.307
|
||||
201 1.334
|
||||
202.7 1.300
|
||||
301 1.431
|
||||
304.0 1.398
|
||||
405.3 1.485
|
||||
500 1.599
|
||||
608 1.639
|
||||
709.3 1.710
|
||||
8.4 0.0864
|
||||
25.1 0.3051
|
||||
51.3 0.5695
|
||||
75.2 0.7576
|
||||
101.4 0.9153
|
||||
150.4 1.0983
|
||||
199.3 1.1898
|
||||
201.7 1.1898
|
||||
299.5 1.3119
|
||||
399.8 1.4237
|
||||
699.3 1.6729
|
||||
3.2 0.025
|
||||
5.9 0.054
|
||||
9.1 0.088
|
||||
11.8 0.116
|
||||
14.3 0.145
|
||||
17.9 0.183
|
||||
22.8 0.231
|
||||
25.0 0.239
|
||||
50.0 0.454
|
||||
75.0 0.637
|
||||
100.0 0.788
|
||||
150.0 1.014
|
||||
197.4 1.133
|
||||
200.0 1.146
|
||||
300.0 1.317
|
||||
400.0 1.445
|
||||
493.5 1.599
|
||||
700.0 1.718
|
||||
|
Can't render this file because it has a wrong number of fields in line 2.
|
112
phreeqc3-examples/current1
Normal file
112
phreeqc3-examples/current1
Normal file
@ -0,0 +1,112 @@
|
||||
# check with analytical calc'n of the current:
|
||||
# sample with por = 0.1, diam 0.1 m, 30 mm long = 23.6 mL water
|
||||
# c = 0.3M NaCl, D = 1e-9 for all solutes, 3 V / 30 mm:
|
||||
# J_E(Na) = -(1e-9 * 0.1) * 0.3e3 * 96485 / (8.3145 * 298) * (3 - 0) / (30e-3 - 0) = -1.168e-4 * 7.85e-4 =
|
||||
# -9.175e-8 eq (Na+)/s * F = -8.85 mC/s = -8.85 mA due to Na
|
||||
# Total current : J_E(Na+) + -J_E(Cl-) = 2 * -8.85 = 17.7 mA
|
||||
|
||||
# D_Cl- = 2e-9 ? Then D_NaCl = 1.33, and the current is 17.7 * 1.33 = 23.6 mA
|
||||
|
||||
# With phreeqc.dat: Dw (25°C)): Na+ = 1.33e-9, Cl- 2.03e-9 : current = 1.61 * 17.7 = 28.5 mA
|
||||
|
||||
DATABASE ../database/wateq4f.dat
|
||||
# SOLUTION_SPECIES
|
||||
# Cl- = Cl-; -Dw 2.0e-9
|
||||
|
||||
EQUILIBRIUM_PHASES 0; H2(g) 0 0 # for bubbling out H2
|
||||
EQUILIBRIUM_PHASES 101; O2(g) 0 0 # ... and O2
|
||||
|
||||
SOLUTION 0
|
||||
pH 7 charge; Cl 300; Na 300
|
||||
SOLUTION 1-100
|
||||
-water 23.56e-5 # kg water in a cell
|
||||
pH 7 charge; Cl 300; Na 300
|
||||
SOLUTION 101
|
||||
-water 1
|
||||
pH 7 charge; Cl 300; Na 300
|
||||
potential 3
|
||||
END
|
||||
|
||||
PRINT; -reset false
|
||||
TRANSPORT
|
||||
-cells 100
|
||||
-lengths 30e-5
|
||||
-boundary_conditions 1 1
|
||||
-multi_d true 1e-9 0.1 0.0 1
|
||||
-flow_direction diffusion_only
|
||||
-time_step 1 sec 1
|
||||
-shifts 100
|
||||
-punch_frequency 5
|
||||
-punch_cells 0-101
|
||||
|
||||
USER_GRAPH 1 current
|
||||
-headings t current_A from conc`s in cell 0
|
||||
-axis_titles "time / hour" "current / mA"
|
||||
-initial_solutions true
|
||||
-axis_scale x_axis 0 100
|
||||
1 if cell_no > 0 then end
|
||||
2 if step_no > 0 then 10
|
||||
3 put(mol("Na+") * tot("water"), 2) : put(mol("H+") * tot("water"), 3) : put(total_time , 1)
|
||||
4 put(mol("Cl-") * tot("water"), 4) : put(mol("OH-") * tot("water"), 5)
|
||||
5 end
|
||||
10 graph_x total_time / 3600
|
||||
20 graph_sy -1e3 * current_A
|
||||
30 c = (mol("Na+") * tot("water") - get(2)) : put(mol("Na+") * tot("water"), 2)
|
||||
# 32 c = c + (mol("H+") * tot("water") - get(3)) : put(mol("H+") * tot("water"), 3)
|
||||
40 c2 = (mol("Cl-") * tot("water") - get(4)) : put(mol("Cl-") * tot("water"), 4)
|
||||
# 42 c2 = c2 + (mol("OH-") * tot("water") - get(5)) : put(mol("OH-") * tot("water"), 5)
|
||||
50 graph_sy (c + -c2) / (total_time - get(1)) * 96485 * 1e3
|
||||
60 put(total_time , 1)
|
||||
|
||||
USER_GRAPH 2 Na- and Cl-concentration
|
||||
-connect_simulations false
|
||||
-plot_concentration_vs dist
|
||||
-initial_solutions true
|
||||
-axis_scale x_axis 0 30
|
||||
-axis_titles "Distance in column / mm" "Na / (mol/kgw)" "Cl / (mol/kgw)"
|
||||
1 if (floor(step_no / 50) <> step_no / 50) then end
|
||||
2 if total_time < 100 then end
|
||||
10 graph_x dist * 1e3
|
||||
20 graph_y tot("Na")
|
||||
30 graph_sy tot("Cl")
|
||||
|
||||
USER_GRAPH 3 potential
|
||||
-connect_simulations false
|
||||
-plot_concentration_vs dist
|
||||
-initial_solutions true
|
||||
-axis_scale x_axis 0 30
|
||||
-axis_titles "Distance in column / mm" "potential / Volt"
|
||||
1 if (floor(step_no / 50) <> step_no / 50) then end
|
||||
2 if total_time < 100 then end
|
||||
10 graph_x dist * 1e3
|
||||
20 graph_y pot_V
|
||||
|
||||
USER_GRAPH 4 pH
|
||||
-initial_solutions true
|
||||
-connect_simulations false
|
||||
-plot_concentration_vs dist
|
||||
-axis_scale x_axis 0 30
|
||||
-axis_titles "Distance in column / mm" pH
|
||||
1 if (floor(step_no / 20) <> step_no / 20) then end
|
||||
2 if sim_no = 2 and step_no > 0 then end
|
||||
3 if sim_no = 3 and step_no = 0 then end
|
||||
10 graph_x dist * 1e3
|
||||
20 graph_y -LA("H+")
|
||||
|
||||
USER_GRAPH 5 redox potential
|
||||
-initial_solutions true
|
||||
-connect_simulations false
|
||||
-plot_concentration_vs dist
|
||||
-axis_scale x_axis 0 30
|
||||
-axis_titles "Distance in column / mm" 'Eh / Volt'
|
||||
1 if (floor(step_no / 20) <> step_no / 20) then end
|
||||
2 if sim_no = 2 and step_no > 0 then end
|
||||
3 if sim_no = 3 and step_no = 0 then end
|
||||
10 graph_x dist * 1e3
|
||||
20 graph_y -LA("e-") * 0.059
|
||||
END
|
||||
|
||||
TRANSPORT
|
||||
-time_step 1 hour 1
|
||||
END
|
||||
|
||||
70
phreeqc3-examples/ex1
Normal file
70
phreeqc3-examples/ex1
Normal file
@ -0,0 +1,70 @@
|
||||
TITLE Example 1.--Add uranium and speciate seawater.
|
||||
SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979)
|
||||
units ppm
|
||||
pH 8.22
|
||||
pe 8.451
|
||||
density 1.023
|
||||
temp 25.0
|
||||
redox O(0)/O(-2)
|
||||
Ca 412.3
|
||||
Mg 1291.8
|
||||
Na 10768.0
|
||||
K 399.1
|
||||
Fe 0.002
|
||||
Mn 0.0002 pe
|
||||
Si 4.28
|
||||
Cl 19353.0
|
||||
Alkalinity 141.682 as HCO3
|
||||
S(6) 2712.0
|
||||
N(5) 0.29 gfw 62.0
|
||||
N(-3) 0.03 as NH4
|
||||
U 3.3 ppb N(5)/N(-3)
|
||||
O(0) 1.0 O2(g) -0.7
|
||||
SOLUTION_MASTER_SPECIES
|
||||
U U+4 0.0 238.0290 238.0290
|
||||
U(4) U+4 0.0 238.0290
|
||||
U(5) UO2+ 0.0 238.0290
|
||||
U(6) UO2+2 0.0 238.0290
|
||||
SOLUTION_SPECIES
|
||||
#primary master species for U
|
||||
#is also secondary master species for U(4)
|
||||
U+4 = U+4
|
||||
log_k 0.0
|
||||
U+4 + 4 H2O = U(OH)4 + 4 H+
|
||||
log_k -8.538
|
||||
delta_h 24.760 kcal
|
||||
U+4 + 5 H2O = U(OH)5- + 5 H+
|
||||
log_k -13.147
|
||||
delta_h 27.580 kcal
|
||||
#secondary master species for U(5)
|
||||
U+4 + 2 H2O = UO2+ + 4 H+ + e-
|
||||
log_k -6.432
|
||||
delta_h 31.130 kcal
|
||||
#secondary master species for U(6)
|
||||
U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
|
||||
log_k -9.217
|
||||
delta_h 34.430 kcal
|
||||
UO2+2 + H2O = UO2OH+ + H+
|
||||
log_k -5.782
|
||||
delta_h 11.015 kcal
|
||||
2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
|
||||
log_k -5.626
|
||||
delta_h -36.04 kcal
|
||||
3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
|
||||
log_k -15.641
|
||||
delta_h -44.27 kcal
|
||||
UO2+2 + CO3-2 = UO2CO3
|
||||
log_k 10.064
|
||||
delta_h 0.84 kcal
|
||||
UO2+2 + 2CO3-2 = UO2(CO3)2-2
|
||||
log_k 16.977
|
||||
delta_h 3.48 kcal
|
||||
UO2+2 + 3CO3-2 = UO2(CO3)3-4
|
||||
log_k 21.397
|
||||
delta_h -8.78 kcal
|
||||
PHASES
|
||||
Uraninite
|
||||
UO2 + 4 H+ = U+4 + 2 H2O
|
||||
log_k -3.490
|
||||
delta_h -18.630 kcal
|
||||
END
|
||||
334
phreeqc3-examples/ex1.out
Normal file
334
phreeqc3-examples/ex1.out
Normal file
@ -0,0 +1,334 @@
|
||||
Input file: ../examples/ex1
|
||||
Output file: ex1.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 1.--Add uranium and speciate seawater.
|
||||
SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979)
|
||||
units ppm
|
||||
pH 8.22
|
||||
pe 8.451
|
||||
density 1.023
|
||||
temp 25.0
|
||||
redox O(0)/O(-2)
|
||||
Ca 412.3
|
||||
Mg 1291.8
|
||||
Na 10768.0
|
||||
K 399.1
|
||||
Fe 0.002
|
||||
Mn 0.0002 pe
|
||||
Si 4.28
|
||||
Cl 19353.0
|
||||
Alkalinity 141.682 as HCO3
|
||||
S(6) 2712.0
|
||||
N(5) 0.29 gfw 62.0
|
||||
N(-3) 0.03 as NH4
|
||||
U 3.3 ppb N(5)/N(-3)
|
||||
O(0) 1.0 O2(g) -0.7
|
||||
SOLUTION_MASTER_SPECIES
|
||||
U U+4 0.0 238.0290 238.0290
|
||||
U(4) U+4 0.0 238.0290
|
||||
U(5) UO2+ 0.0 238.0290
|
||||
U(6) UO2+2 0.0 238.0290
|
||||
SOLUTION_SPECIES
|
||||
U+4 = U+4
|
||||
log_k 0.0
|
||||
U+4 + 4 H2O = U(OH)4 + 4 H+
|
||||
log_k -8.538
|
||||
delta_h 24.760 kcal
|
||||
U+4 + 5 H2O = U(OH)5- + 5 H+
|
||||
log_k -13.147
|
||||
delta_h 27.580 kcal
|
||||
U+4 + 2 H2O = UO2+ + 4 H+ + e-
|
||||
log_k -6.432
|
||||
delta_h 31.130 kcal
|
||||
U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
|
||||
log_k -9.217
|
||||
delta_h 34.430 kcal
|
||||
UO2+2 + H2O = UO2OH+ + H+
|
||||
log_k -5.782
|
||||
delta_h 11.015 kcal
|
||||
2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
|
||||
log_k -5.626
|
||||
delta_h -36.04 kcal
|
||||
3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
|
||||
log_k -15.641
|
||||
delta_h -44.27 kcal
|
||||
UO2+2 + CO3-2 = UO2CO3
|
||||
log_k 10.064
|
||||
delta_h 0.84 kcal
|
||||
UO2+2 + 2CO3-2 = UO2(CO3)2-2
|
||||
log_k 16.977
|
||||
delta_h 3.48 kcal
|
||||
UO2+2 + 3CO3-2 = UO2(CO3)3-4
|
||||
log_k 21.397
|
||||
delta_h -8.78 kcal
|
||||
PHASES
|
||||
Uraninite
|
||||
UO2 + 4 H+ = U+4 + 2 H2O
|
||||
log_k -3.490
|
||||
delta_h -18.630 kcal
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 1.--Add uranium and speciate seawater.
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
Alkalinity 2.406e-03 2.406e-03
|
||||
Ca 1.066e-02 1.066e-02
|
||||
Cl 5.657e-01 5.657e-01
|
||||
Fe 3.711e-08 3.711e-08
|
||||
K 1.058e-02 1.058e-02
|
||||
Mg 5.507e-02 5.507e-02
|
||||
Mn 3.773e-09 3.773e-09
|
||||
N(-3) 1.724e-06 1.724e-06
|
||||
N(5) 4.847e-06 4.847e-06
|
||||
Na 4.854e-01 4.854e-01
|
||||
O(0) 4.376e-04 4.376e-04 Equilibrium with O2(g)
|
||||
S(6) 2.926e-02 2.926e-02
|
||||
Si 7.382e-05 7.382e-05
|
||||
U 1.437e-08 1.437e-08
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.220
|
||||
pe = 8.451
|
||||
Specific Conductance (µS/cm, 25°C) = 52630
|
||||
Density (g/cm³) = 1.02323
|
||||
Volume (L) = 1.01282
|
||||
Activity of water = 0.981
|
||||
Ionic strength (mol/kgw) = 6.747e-01
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total carbon (mol/kg) = 2.182e-03
|
||||
Total CO2 (mol/kg) = 2.182e-03
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = 7.936e-04
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
|
||||
Iterations = 7
|
||||
Total H = 1.110147e+02
|
||||
Total O = 5.563054e+01
|
||||
|
||||
---------------------------------Redox couples---------------------------------
|
||||
|
||||
Redox couple pe Eh (volts)
|
||||
|
||||
N(-3)/N(5) 4.6750 0.2766
|
||||
O(-2)/O(0) 12.4062 0.7339
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
|
||||
H+ 7.984e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
|
||||
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
|
||||
C(4) 2.182e-03
|
||||
HCO3- 1.485e-03 1.003e-03 -2.828 -2.999 -0.171 26.98
|
||||
MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82
|
||||
NaHCO3 1.658e-04 1.936e-04 -3.781 -3.713 0.067 1.80
|
||||
MgCO3 8.747e-05 1.022e-04 -4.058 -3.991 0.067 -17.09
|
||||
NaCO3- 6.682e-05 4.990e-05 -4.175 -4.302 -0.127 2.88
|
||||
CaHCO3+ 4.453e-05 3.081e-05 -4.351 -4.511 -0.160 9.96
|
||||
CO3-2 3.752e-05 7.803e-06 -4.426 -5.108 -0.682 -1.97
|
||||
CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60
|
||||
CO2 1.186e-05 1.385e-05 -4.926 -4.858 0.067 34.43
|
||||
UO2(CO3)3-4 1.252e-08 1.173e-10 -7.902 -9.931 -2.028 (0)
|
||||
UO2(CO3)2-2 1.837e-09 5.716e-10 -8.736 -9.243 -0.507 (0)
|
||||
MnCO3 2.550e-10 2.979e-10 -9.593 -9.526 0.067 (0)
|
||||
MnHCO3+ 6.475e-11 4.294e-11 -10.189 -10.367 -0.178 (0)
|
||||
UO2CO3 7.662e-12 8.950e-12 -11.116 -11.048 0.067 (0)
|
||||
(CO2)2 3.015e-12 3.522e-12 -11.521 -11.453 0.067 68.87
|
||||
FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0)
|
||||
FeHCO3+ 1.505e-20 1.124e-20 -19.823 -19.949 -0.127 (0)
|
||||
Ca 1.066e-02
|
||||
Ca+2 9.634e-03 2.409e-03 -2.016 -2.618 -0.602 -16.69
|
||||
CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50
|
||||
CaHCO3+ 4.453e-05 3.081e-05 -4.351 -4.511 -0.160 9.96
|
||||
CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60
|
||||
CaOH+ 8.711e-08 6.505e-08 -7.060 -7.187 -0.127 (0)
|
||||
CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0)
|
||||
Cl 5.657e-01
|
||||
Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79
|
||||
MnCl+ 1.053e-09 6.985e-10 -8.977 -9.156 -0.178 -2.79
|
||||
MnCl2 9.314e-11 1.088e-10 -10.031 -9.963 0.067 85.89
|
||||
MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79
|
||||
FeCl+2 1.519e-18 2.939e-19 -17.818 -18.532 -0.713 (0)
|
||||
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
|
||||
FeCl+ 7.392e-20 5.521e-20 -19.131 -19.258 -0.127 (0)
|
||||
FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0)
|
||||
Fe(2) 6.492e-19
|
||||
Fe+2 4.892e-19 1.121e-19 -18.311 -18.950 -0.640 -20.71
|
||||
FeCl+ 7.392e-20 5.521e-20 -19.131 -19.258 -0.127 (0)
|
||||
FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 18.97
|
||||
FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0)
|
||||
FeHCO3+ 1.505e-20 1.124e-20 -19.823 -19.949 -0.127 (0)
|
||||
FeOH+ 8.698e-21 5.768e-21 -20.061 -20.239 -0.178 (0)
|
||||
Fe(OH)2 6.840e-24 7.990e-24 -23.165 -23.097 0.067 (0)
|
||||
Fe(OH)3- 7.284e-26 4.831e-26 -25.138 -25.316 -0.178 (0)
|
||||
FeHSO4+ 2.753e-27 2.056e-27 -26.560 -26.687 -0.127 (0)
|
||||
Fe(3) 3.711e-08
|
||||
Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0)
|
||||
Fe(OH)4- 7.114e-09 4.804e-09 -8.148 -8.318 -0.171 (0)
|
||||
Fe(OH)2+ 2.287e-09 1.544e-09 -8.641 -8.811 -0.171 (0)
|
||||
FeOH+2 1.481e-13 2.866e-14 -12.829 -13.543 -0.713 (0)
|
||||
FeCl+2 1.519e-18 2.939e-19 -17.818 -18.532 -0.713 (0)
|
||||
FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0)
|
||||
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
|
||||
Fe+3 3.432e-19 2.727e-20 -18.464 -19.564 -1.100 (0)
|
||||
Fe(SO4)2- 5.939e-20 4.436e-20 -19.226 -19.353 -0.127 (0)
|
||||
FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0)
|
||||
Fe2(OH)2+4 2.359e-24 2.210e-26 -23.627 -25.656 -2.028 (0)
|
||||
FeHSO4+2 4.038e-26 1.256e-26 -25.394 -25.901 -0.507 (0)
|
||||
Fe3(OH)4+5 1.053e-29 7.130e-33 -28.978 -32.147 -3.169 (0)
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61
|
||||
K 1.058e-02
|
||||
K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66
|
||||
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85
|
||||
Mg 5.507e-02
|
||||
Mg+2 4.754e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41
|
||||
MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84
|
||||
MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82
|
||||
MgCO3 8.747e-05 1.022e-04 -4.058 -3.991 0.067 -17.09
|
||||
MgOH+ 1.151e-05 8.107e-06 -4.939 -5.091 -0.152 (0)
|
||||
Mn(2) 3.773e-09
|
||||
Mn+2 2.097e-09 4.806e-10 -8.678 -9.318 -0.640 -16.36
|
||||
MnCl+ 1.053e-09 6.985e-10 -8.977 -9.156 -0.178 -2.79
|
||||
MnCO3 2.550e-10 2.979e-10 -9.593 -9.526 0.067 (0)
|
||||
MnSO4 1.905e-10 2.225e-10 -9.720 -9.653 0.067 22.54
|
||||
MnCl2 9.314e-11 1.088e-10 -10.031 -9.963 0.067 85.89
|
||||
MnHCO3+ 6.475e-11 4.294e-11 -10.189 -10.367 -0.178 (0)
|
||||
MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79
|
||||
MnOH+ 3.031e-12 2.010e-12 -11.518 -11.697 -0.178 (0)
|
||||
Mn(OH)3- 4.949e-20 3.282e-20 -19.305 -19.484 -0.178 (0)
|
||||
Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04
|
||||
Mn(3) 5.279e-26
|
||||
Mn+3 5.279e-26 4.195e-27 -25.277 -26.377 -1.100 (0)
|
||||
N(-3) 1.724e-06
|
||||
NH4+ 1.610e-06 9.048e-07 -5.793 -6.043 -0.250 18.44
|
||||
NH3 7.326e-08 8.557e-08 -7.135 -7.068 0.067 24.42
|
||||
NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 39.98
|
||||
N(5) 4.847e-06
|
||||
NO3- 4.847e-06 2.844e-06 -5.314 -5.546 -0.232 30.29
|
||||
Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04
|
||||
Na 4.854e-01
|
||||
Na+ 4.785e-01 3.434e-01 -0.320 -0.464 -0.144 -0.50
|
||||
NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21
|
||||
NaHCO3 1.658e-04 1.936e-04 -3.781 -3.713 0.067 1.80
|
||||
NaCO3- 6.682e-05 4.990e-05 -4.175 -4.302 -0.127 2.88
|
||||
NaOH 4.843e-17 5.657e-17 -16.315 -16.247 0.067 (0)
|
||||
O(0) 4.376e-04
|
||||
O2 2.188e-04 2.556e-04 -3.660 -3.592 0.067 30.40
|
||||
S(6) 2.926e-02
|
||||
SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 17.49
|
||||
MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84
|
||||
NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21
|
||||
CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50
|
||||
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85
|
||||
NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 39.98
|
||||
HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96
|
||||
MnSO4 1.905e-10 2.225e-10 -9.720 -9.653 0.067 22.54
|
||||
CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0)
|
||||
FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0)
|
||||
Fe(SO4)2- 5.939e-20 4.436e-20 -19.226 -19.353 -0.127 (0)
|
||||
FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 18.97
|
||||
FeHSO4+2 4.038e-26 1.256e-26 -25.394 -25.901 -0.507 (0)
|
||||
FeHSO4+ 2.753e-27 2.056e-27 -26.560 -26.687 -0.127 (0)
|
||||
Si 7.382e-05
|
||||
H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08
|
||||
H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
|
||||
H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0)
|
||||
U(4) 1.088e-21
|
||||
U(OH)5- 1.088e-21 8.128e-22 -20.963 -21.090 -0.127 (0)
|
||||
U(OH)4 1.738e-25 2.030e-25 -24.760 -24.692 0.067 (0)
|
||||
U+4 0.000e+00 0.000e+00 -46.972 -49.000 -2.028 (0)
|
||||
U(5) 1.707e-18
|
||||
UO2+ 1.707e-18 1.275e-18 -17.768 -17.894 -0.127 (0)
|
||||
U(6) 1.437e-08
|
||||
UO2(CO3)3-4 1.252e-08 1.173e-10 -7.902 -9.931 -2.028 (0)
|
||||
UO2(CO3)2-2 1.837e-09 5.716e-10 -8.736 -9.243 -0.507 (0)
|
||||
UO2CO3 7.662e-12 8.950e-12 -11.116 -11.048 0.067 (0)
|
||||
UO2OH+ 3.563e-14 2.661e-14 -13.448 -13.575 -0.127 (0)
|
||||
UO2+2 3.182e-16 9.898e-17 -15.497 -16.004 -0.507 (0)
|
||||
(UO2)2(OH)2+2 1.973e-21 6.139e-22 -20.705 -21.212 -0.507 (0)
|
||||
(UO2)3(OH)5+ 3.387e-23 2.530e-23 -22.470 -22.597 -0.127 (0)
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
Anhydrite -0.93 -5.20 -4.28 CaSO4
|
||||
Aragonite 0.61 -7.73 -8.34 CaCO3
|
||||
Calcite 0.75 -7.73 -8.48 CaCO3
|
||||
Chalcedony -0.52 -4.07 -3.55 SiO2
|
||||
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -3.39 -4.86 -1.47 CO2
|
||||
Dolomite 2.39 -14.70 -17.09 CaMg(CO3)2
|
||||
Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
|
||||
Goethite 6.08 5.08 -1.00 FeOOH
|
||||
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
|
||||
H2(g) -41.30 -44.40 -3.10 H2
|
||||
H2O(g) -1.51 -0.01 1.50 H2O
|
||||
Halite -2.48 -0.91 1.57 NaCl
|
||||
Hausmannite 1.55 62.58 61.03 Mn3O4
|
||||
Hematite 14.17 10.17 -4.01 Fe2O3
|
||||
Jarosite-K -7.57 -16.78 -9.21 KFe3(SO4)2(OH)6
|
||||
Manganite 2.39 27.73 25.34 MnOOH
|
||||
Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O
|
||||
NH3(g) -8.86 -7.07 1.80 NH3
|
||||
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||
Pyrochroite -8.10 7.10 15.20 Mn(OH)2
|
||||
Pyrolusite 6.97 48.35 41.38 MnO2:H2O
|
||||
Quartz -0.09 -4.07 -3.98 SiO2
|
||||
Rhodochrosite -3.30 -14.43 -11.13 MnCO3
|
||||
Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O
|
||||
Siderite -13.17 -24.06 -10.89 FeCO3
|
||||
SiO2(a) -1.35 -4.07 -2.71 SiO2
|
||||
Sylvite -3.54 -2.64 0.90 KCl
|
||||
Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2
|
||||
Uraninite -12.65 -16.14 -3.49 UO2
|
||||
|
||||
**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.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.015 Seconds.
|
||||
-------------------------------
|
||||
|
||||
125
phreeqc3-examples/ex10
Normal file
125
phreeqc3-examples/ex10
Normal file
@ -0,0 +1,125 @@
|
||||
TITLE Example 10.--Solid solution of strontianite and aragonite.
|
||||
PHASES
|
||||
Strontianite
|
||||
SrCO3 = CO3-2 + Sr+2
|
||||
log_k -9.271
|
||||
Aragonite
|
||||
CaCO3 = CO3-2 + Ca+2
|
||||
log_k -8.336
|
||||
END
|
||||
SOLID_SOLUTIONS 1
|
||||
Ca(x)Sr(1-x)CO3
|
||||
-comp1 Aragonite 0
|
||||
-comp2 Strontianite 0
|
||||
-Gugg_nondim 3.43 -1.82
|
||||
END
|
||||
SOLUTION 1
|
||||
-units mmol/kgw
|
||||
pH 5.93 charge
|
||||
Ca 3.932
|
||||
C 7.864
|
||||
EQUILIBRIUM_PHASES 1
|
||||
CO2(g) -0.01265 10
|
||||
Aragonite
|
||||
SAVE solution 1
|
||||
END
|
||||
#
|
||||
# Total of 0.00001 to 0.005 moles of SrCO3 added
|
||||
#
|
||||
USE solution 1
|
||||
USE solid_solution 1
|
||||
REACTION 1
|
||||
SrCO3 1.0
|
||||
.005 in 500 steps
|
||||
PRINT
|
||||
-reset false
|
||||
-echo true
|
||||
-user_print true
|
||||
USER_PRINT
|
||||
-start
|
||||
10 sum = (S_S("Strontianite") + S_S("Aragonite"))
|
||||
20 if sum = 0 THEN GOTO 110
|
||||
30 xb = S_S("Strontianite")/sum
|
||||
40 xc = S_S("Aragonite")/sum
|
||||
50 PRINT "Simulation number: ", SIM_NO
|
||||
60 PRINT "Reaction step number: ", STEP_NO
|
||||
70 PRINT "SrCO3 added: ", RXN
|
||||
80 PRINT "Log Sigma pi: ", LOG10 (ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2")))
|
||||
90 PRINT "XAragonite: ", xc
|
||||
100 PRINT "XStrontianite: ", xb
|
||||
110 PRINT "XCa: ", TOT("Ca")/(TOT("Ca") + TOT("Sr"))
|
||||
120 PRINT "XSr: ", TOT("Sr")/(TOT("Ca") + TOT("Sr"))
|
||||
130 PRINT "Misc 1: ", MISC1("Ca(x)Sr(1-x)CO3")
|
||||
140 PRINT "Misc 2: ", MISC2("Ca(x)Sr(1-x)CO3")
|
||||
-end
|
||||
SELECTED_OUTPUT
|
||||
-file ex10.sel
|
||||
-reset false
|
||||
-reaction true
|
||||
USER_PUNCH
|
||||
-head lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 \
|
||||
mol_Arag mol_Stront
|
||||
-start
|
||||
10 sum = (S_S("Strontianite") + S_S("Aragonite"))
|
||||
20 if sum = 0 THEN GOTO 60
|
||||
30 xb = S_S("Strontianite")/(S_S("Strontianite") + S_S("Aragonite"))
|
||||
40 xc = S_S("Aragonite")/(S_S("Strontianite") + S_S("Aragonite"))
|
||||
50 REM Sigma Pi
|
||||
60 PUNCH LOG10(ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2")))
|
||||
70 PUNCH xc # Mole fraction aragonite
|
||||
80 PUNCH xb # Mole fraction strontianite
|
||||
90 PUNCH TOT("Ca")/(TOT("Ca") + TOT("Sr")) # Mole aqueous calcium
|
||||
100 PUNCH TOT("Sr")/(TOT("Ca") + TOT("Sr")) # Mole aqueous strontium
|
||||
110 x1 = MISC1("Ca(x)Sr(1-x)CO3")
|
||||
120 x2 = MISC2("Ca(x)Sr(1-x)CO3")
|
||||
130 if (xb < x1 OR xb > x2) THEN GOTO 250
|
||||
140 nc = S_S("Aragonite")
|
||||
150 nb = S_S("Strontianite")
|
||||
160 mol2 = ((x1 - 1)/x1)*nb + nc
|
||||
170 mol2 = mol2 / ( ((x1 -1)/x1)*x2 + (1 - x2))
|
||||
180 mol1 = (nb - mol2*x2)/x1
|
||||
190 REM # Moles of misc. end members if in gap
|
||||
200 PUNCH mol1
|
||||
210 PUNCH mol2
|
||||
220 GOTO 300
|
||||
250 REM # Moles of misc. end members if not in gap
|
||||
260 PUNCH 1e-10
|
||||
270 PUNCH 1e-10
|
||||
300 PUNCH S_S("Aragonite") # Moles aragonite
|
||||
310 PUNCH S_S("Strontianite") # Moles Strontianite
|
||||
-end
|
||||
USER_GRAPH Example 10
|
||||
-headings x_Aragonite x_Srontianite
|
||||
-chart_title "Aragonite-Strontianite Solid Solution"
|
||||
-axis_titles "Log(SrCO3 added, in moles)" "Log(Mole fraction of component)"
|
||||
-axis_scale x_axis -5 1 1 1
|
||||
-axis_scale y_axis -5 0.1 1 1
|
||||
-connect_simulations true
|
||||
-start
|
||||
10 sum = (S_S("Strontianite") + S_S("Aragonite"))
|
||||
20 IF sum = 0 THEN GOTO 70
|
||||
30 xb = S_S("Strontianite")/ sum
|
||||
40 xc = S_S("Aragonite")/ sum
|
||||
50 PLOT_XY LOG10(RXN), LOG10(xc), line_w = 2, symbol_size = 0
|
||||
60 PLOT_XY LOG10(RXN), LOG10(xb), line_w = 2, symbol_size = 0
|
||||
70 rem
|
||||
-end
|
||||
END
|
||||
#
|
||||
# Total of 0.005 to 0.1 moles of SrCO3 added
|
||||
#
|
||||
USE solution 1
|
||||
USE solid_solution 1
|
||||
REACTION 1
|
||||
SrCO3 1.0
|
||||
.1 in 20 steps
|
||||
END
|
||||
#
|
||||
# Total of 0.1 to 10 moles of SrCO3 added
|
||||
#
|
||||
USE solution 1
|
||||
USE solid_solution 1
|
||||
REACTION 1
|
||||
SrCO3 1.0
|
||||
10.0 in 100 steps
|
||||
END
|
||||
8424
phreeqc3-examples/ex10.out
Normal file
8424
phreeqc3-examples/ex10.out
Normal file
File diff suppressed because it is too large
Load Diff
621
phreeqc3-examples/ex10.sel
Normal file
621
phreeqc3-examples/ex10.sel
Normal file
@ -0,0 +1,621 @@
|
||||
reaction lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront
|
||||
1.0000e-05 -8.3356e+00 9.9996e-01 4.2174e-05 9.9905e-01 9.5080e-04 1.0000e-10 1.0000e-10 6.5436e-06 2.7598e-10
|
||||
2.0000e-05 -8.3352e+00 9.9992e-01 8.4457e-05 9.9810e-01 1.9009e-03 1.0000e-10 1.0000e-10 1.3085e-05 1.1052e-09
|
||||
3.0000e-05 -8.3348e+00 9.9987e-01 1.2685e-04 9.9715e-01 2.8504e-03 1.0000e-10 1.0000e-10 1.9624e-05 2.4897e-09
|
||||
4.0000e-05 -8.3345e+00 9.9983e-01 1.6935e-04 9.9620e-01 3.7992e-03 1.0000e-10 1.0000e-10 2.6162e-05 4.4313e-09
|
||||
5.0000e-05 -8.3341e+00 9.9979e-01 2.1197e-04 9.9525e-01 4.7472e-03 1.0000e-10 1.0000e-10 3.2697e-05 6.9322e-09
|
||||
6.0000e-05 -8.3337e+00 9.9975e-01 2.5470e-04 9.9431e-01 5.6947e-03 1.0000e-10 1.0000e-10 3.9230e-05 9.9942e-09
|
||||
7.0000e-05 -8.3333e+00 9.9970e-01 2.9754e-04 9.9336e-01 6.6414e-03 1.0000e-10 1.0000e-10 4.5761e-05 1.3619e-08
|
||||
8.0000e-05 -8.3329e+00 9.9966e-01 3.4049e-04 9.9241e-01 7.5875e-03 1.0000e-10 1.0000e-10 5.2289e-05 1.7810e-08
|
||||
9.0000e-05 -8.3325e+00 9.9962e-01 3.8355e-04 9.9147e-01 8.5329e-03 1.0000e-10 1.0000e-10 5.8816e-05 2.2568e-08
|
||||
1.0000e-04 -8.3321e+00 9.9957e-01 4.2673e-04 9.9052e-01 9.4776e-03 1.0000e-10 1.0000e-10 6.5340e-05 2.7895e-08
|
||||
1.1000e-04 -8.3317e+00 9.9953e-01 4.7002e-04 9.8958e-01 1.0422e-02 1.0000e-10 1.0000e-10 7.1863e-05 3.3793e-08
|
||||
1.2000e-04 -8.3314e+00 9.9949e-01 5.1343e-04 9.8864e-01 1.1365e-02 1.0000e-10 1.0000e-10 7.8383e-05 4.0265e-08
|
||||
1.3000e-04 -8.3310e+00 9.9944e-01 5.5695e-04 9.8769e-01 1.2308e-02 1.0000e-10 1.0000e-10 8.4901e-05 4.7312e-08
|
||||
1.4000e-04 -8.3306e+00 9.9940e-01 6.0059e-04 9.8675e-01 1.3250e-02 1.0000e-10 1.0000e-10 9.1417e-05 5.4937e-08
|
||||
1.5000e-04 -8.3302e+00 9.9936e-01 6.4434e-04 9.8581e-01 1.4191e-02 1.0000e-10 1.0000e-10 9.7931e-05 6.3142e-08
|
||||
1.6000e-04 -8.3298e+00 9.9931e-01 6.8821e-04 9.8487e-01 1.5132e-02 1.0000e-10 1.0000e-10 1.0444e-04 7.1928e-08
|
||||
1.7000e-04 -8.3294e+00 9.9927e-01 7.3220e-04 9.8393e-01 1.6072e-02 1.0000e-10 1.0000e-10 1.1095e-04 8.1298e-08
|
||||
1.8000e-04 -8.3290e+00 9.9922e-01 7.7630e-04 9.8299e-01 1.7011e-02 1.0000e-10 1.0000e-10 1.1746e-04 9.1255e-08
|
||||
1.9000e-04 -8.3286e+00 9.9918e-01 8.2052e-04 9.8205e-01 1.7949e-02 1.0000e-10 1.0000e-10 1.2397e-04 1.0180e-07
|
||||
2.0000e-04 -8.3283e+00 9.9914e-01 8.6486e-04 9.8111e-01 1.8887e-02 1.0000e-10 1.0000e-10 1.3047e-04 1.1293e-07
|
||||
2.1000e-04 -8.3279e+00 9.9909e-01 9.0932e-04 9.8018e-01 1.9825e-02 1.0000e-10 1.0000e-10 1.3697e-04 1.2466e-07
|
||||
2.2000e-04 -8.3275e+00 9.9905e-01 9.5390e-04 9.7924e-01 2.0761e-02 1.0000e-10 1.0000e-10 1.4347e-04 1.3699e-07
|
||||
2.3000e-04 -8.3271e+00 9.9900e-01 9.9860e-04 9.7830e-01 2.1697e-02 1.0000e-10 1.0000e-10 1.4997e-04 1.4990e-07
|
||||
2.4000e-04 -8.3267e+00 9.9896e-01 1.0434e-03 9.7737e-01 2.2632e-02 1.0000e-10 1.0000e-10 1.5646e-04 1.6342e-07
|
||||
2.5000e-04 -8.3263e+00 9.9891e-01 1.0884e-03 9.7643e-01 2.3567e-02 1.0000e-10 1.0000e-10 1.6295e-04 1.7754e-07
|
||||
2.6000e-04 -8.3259e+00 9.9887e-01 1.1334e-03 9.7550e-01 2.4501e-02 1.0000e-10 1.0000e-10 1.6944e-04 1.9227e-07
|
||||
2.7000e-04 -8.3255e+00 9.9882e-01 1.1786e-03 9.7457e-01 2.5434e-02 1.0000e-10 1.0000e-10 1.7593e-04 2.0760e-07
|
||||
2.8000e-04 -8.3252e+00 9.9878e-01 1.2239e-03 9.7363e-01 2.6367e-02 1.0000e-10 1.0000e-10 1.8242e-04 2.2354e-07
|
||||
2.9000e-04 -8.3248e+00 9.9873e-01 1.2693e-03 9.7270e-01 2.7298e-02 1.0000e-10 1.0000e-10 1.8890e-04 2.4008e-07
|
||||
3.0000e-04 -8.3244e+00 9.9869e-01 1.3149e-03 9.7177e-01 2.8230e-02 1.0000e-10 1.0000e-10 1.9538e-04 2.5725e-07
|
||||
3.1000e-04 -8.3240e+00 9.9864e-01 1.3606e-03 9.7084e-01 2.9160e-02 1.0000e-10 1.0000e-10 2.0186e-04 2.7502e-07
|
||||
3.2000e-04 -8.3236e+00 9.9859e-01 1.4064e-03 9.6991e-01 3.0090e-02 1.0000e-10 1.0000e-10 2.0834e-04 2.9342e-07
|
||||
3.3000e-04 -8.3232e+00 9.9855e-01 1.4523e-03 9.6898e-01 3.1019e-02 1.0000e-10 1.0000e-10 2.1481e-04 3.1243e-07
|
||||
3.4000e-04 -8.3228e+00 9.9850e-01 1.4984e-03 9.6805e-01 3.1948e-02 1.0000e-10 1.0000e-10 2.2129e-04 3.3207e-07
|
||||
3.5000e-04 -8.3224e+00 9.9846e-01 1.5445e-03 9.6712e-01 3.2875e-02 1.0000e-10 1.0000e-10 2.2776e-04 3.5233e-07
|
||||
3.6000e-04 -8.3220e+00 9.9841e-01 1.5908e-03 9.6620e-01 3.3803e-02 1.0000e-10 1.0000e-10 2.3423e-04 3.7321e-07
|
||||
3.7000e-04 -8.3217e+00 9.9836e-01 1.6373e-03 9.6527e-01 3.4729e-02 1.0000e-10 1.0000e-10 2.4069e-04 3.9473e-07
|
||||
3.8000e-04 -8.3213e+00 9.9832e-01 1.6838e-03 9.6435e-01 3.5655e-02 1.0000e-10 1.0000e-10 2.4716e-04 4.1688e-07
|
||||
3.9000e-04 -8.3209e+00 9.9827e-01 1.7305e-03 9.6342e-01 3.6580e-02 1.0000e-10 1.0000e-10 2.5362e-04 4.3966e-07
|
||||
4.0000e-04 -8.3205e+00 9.9822e-01 1.7774e-03 9.6250e-01 3.7504e-02 1.0000e-10 1.0000e-10 2.6008e-04 4.6308e-07
|
||||
4.1000e-04 -8.3201e+00 9.9818e-01 1.8243e-03 9.6157e-01 3.8428e-02 1.0000e-10 1.0000e-10 2.6654e-04 4.8714e-07
|
||||
4.2000e-04 -8.3197e+00 9.9813e-01 1.8714e-03 9.6065e-01 3.9351e-02 1.0000e-10 1.0000e-10 2.7300e-04 5.1184e-07
|
||||
4.3000e-04 -8.3193e+00 9.9808e-01 1.9186e-03 9.5973e-01 4.0273e-02 1.0000e-10 1.0000e-10 2.7945e-04 5.3718e-07
|
||||
4.4000e-04 -8.3189e+00 9.9803e-01 1.9660e-03 9.5880e-01 4.1195e-02 1.0000e-10 1.0000e-10 2.8590e-04 5.6317e-07
|
||||
4.5000e-04 -8.3185e+00 9.9799e-01 2.0134e-03 9.5788e-01 4.2116e-02 1.0000e-10 1.0000e-10 2.9235e-04 5.8981e-07
|
||||
4.6000e-04 -8.3182e+00 9.9794e-01 2.0610e-03 9.5696e-01 4.3037e-02 1.0000e-10 1.0000e-10 2.9880e-04 6.1711e-07
|
||||
4.7000e-04 -8.3178e+00 9.9789e-01 2.1088e-03 9.5604e-01 4.3956e-02 1.0000e-10 1.0000e-10 3.0524e-04 6.4505e-07
|
||||
4.8000e-04 -8.3174e+00 9.9784e-01 2.1567e-03 9.5512e-01 4.4875e-02 1.0000e-10 1.0000e-10 3.1169e-04 6.7365e-07
|
||||
4.9000e-04 -8.3170e+00 9.9780e-01 2.2047e-03 9.5421e-01 4.5794e-02 1.0000e-10 1.0000e-10 3.1813e-04 7.0292e-07
|
||||
5.0000e-04 -8.3166e+00 9.9775e-01 2.2528e-03 9.5329e-01 4.6711e-02 1.0000e-10 1.0000e-10 3.2456e-04 7.3284e-07
|
||||
5.1000e-04 -8.3162e+00 9.9770e-01 2.3011e-03 9.5237e-01 4.7628e-02 1.0000e-10 1.0000e-10 3.3100e-04 7.6343e-07
|
||||
5.2000e-04 -8.3158e+00 9.9765e-01 2.3495e-03 9.5146e-01 4.8545e-02 1.0000e-10 1.0000e-10 3.3743e-04 7.9468e-07
|
||||
5.3000e-04 -8.3154e+00 9.9760e-01 2.3981e-03 9.5054e-01 4.9460e-02 1.0000e-10 1.0000e-10 3.4387e-04 8.2661e-07
|
||||
5.4000e-04 -8.3150e+00 9.9755e-01 2.4468e-03 9.4962e-01 5.0375e-02 1.0000e-10 1.0000e-10 3.5030e-04 8.5920e-07
|
||||
5.5000e-04 -8.3146e+00 9.9750e-01 2.4956e-03 9.4871e-01 5.1289e-02 1.0000e-10 1.0000e-10 3.5672e-04 8.9248e-07
|
||||
5.6000e-04 -8.3143e+00 9.9746e-01 2.5446e-03 9.4780e-01 5.2203e-02 1.0000e-10 1.0000e-10 3.6315e-04 9.2643e-07
|
||||
5.7000e-04 -8.3139e+00 9.9741e-01 2.5937e-03 9.4688e-01 5.3116e-02 1.0000e-10 1.0000e-10 3.6957e-04 9.6106e-07
|
||||
5.8000e-04 -8.3135e+00 9.9736e-01 2.6430e-03 9.4597e-01 5.4028e-02 1.0000e-10 1.0000e-10 3.7599e-04 9.9638e-07
|
||||
5.9000e-04 -8.3131e+00 9.9731e-01 2.6924e-03 9.4506e-01 5.4940e-02 1.0000e-10 1.0000e-10 3.8241e-04 1.0324e-06
|
||||
6.0000e-04 -8.3127e+00 9.9726e-01 2.7419e-03 9.4415e-01 5.5851e-02 1.0000e-10 1.0000e-10 3.8883e-04 1.0691e-06
|
||||
6.1000e-04 -8.3123e+00 9.9721e-01 2.7916e-03 9.4324e-01 5.6761e-02 1.0000e-10 1.0000e-10 3.9524e-04 1.1064e-06
|
||||
6.2000e-04 -8.3119e+00 9.9716e-01 2.8414e-03 9.4233e-01 5.7671e-02 1.0000e-10 1.0000e-10 4.0166e-04 1.1445e-06
|
||||
6.3000e-04 -8.3115e+00 9.9711e-01 2.8914e-03 9.4142e-01 5.8580e-02 1.0000e-10 1.0000e-10 4.0807e-04 1.1833e-06
|
||||
6.4000e-04 -8.3111e+00 9.9706e-01 2.9415e-03 9.4051e-01 5.9488e-02 1.0000e-10 1.0000e-10 4.1447e-04 1.2228e-06
|
||||
6.5000e-04 -8.3107e+00 9.9701e-01 2.9918e-03 9.3960e-01 6.0395e-02 1.0000e-10 1.0000e-10 4.2088e-04 1.2629e-06
|
||||
6.6000e-04 -8.3104e+00 9.9696e-01 3.0422e-03 9.3870e-01 6.1302e-02 1.0000e-10 1.0000e-10 4.2728e-04 1.3038e-06
|
||||
6.7000e-04 -8.3100e+00 9.9691e-01 3.0927e-03 9.3779e-01 6.2208e-02 1.0000e-10 1.0000e-10 4.3369e-04 1.3454e-06
|
||||
6.8000e-04 -8.3096e+00 9.9686e-01 3.1434e-03 9.3689e-01 6.3114e-02 1.0000e-10 1.0000e-10 4.4008e-04 1.3877e-06
|
||||
6.9000e-04 -8.3092e+00 9.9681e-01 3.1943e-03 9.3598e-01 6.4019e-02 1.0000e-10 1.0000e-10 4.4648e-04 1.4307e-06
|
||||
7.0000e-04 -8.3088e+00 9.9675e-01 3.2453e-03 9.3508e-01 6.4923e-02 1.0000e-10 1.0000e-10 4.5288e-04 1.4745e-06
|
||||
7.1000e-04 -8.3084e+00 9.9670e-01 3.2964e-03 9.3417e-01 6.5826e-02 1.0000e-10 1.0000e-10 4.5927e-04 1.5189e-06
|
||||
7.2000e-04 -8.3080e+00 9.9665e-01 3.3477e-03 9.3327e-01 6.6729e-02 1.0000e-10 1.0000e-10 4.6566e-04 1.5641e-06
|
||||
7.3000e-04 -8.3076e+00 9.9660e-01 3.3991e-03 9.3237e-01 6.7631e-02 1.0000e-10 1.0000e-10 4.7205e-04 1.6100e-06
|
||||
7.4000e-04 -8.3072e+00 9.9655e-01 3.4507e-03 9.3147e-01 6.8533e-02 1.0000e-10 1.0000e-10 4.7843e-04 1.6567e-06
|
||||
7.5000e-04 -8.3068e+00 9.9650e-01 3.5025e-03 9.3057e-01 6.9434e-02 1.0000e-10 1.0000e-10 4.8482e-04 1.7040e-06
|
||||
7.6000e-04 -8.3064e+00 9.9645e-01 3.5544e-03 9.2967e-01 7.0334e-02 1.0000e-10 1.0000e-10 4.9120e-04 1.7521e-06
|
||||
7.7000e-04 -8.3061e+00 9.9639e-01 3.6065e-03 9.2877e-01 7.1233e-02 1.0000e-10 1.0000e-10 4.9758e-04 1.8010e-06
|
||||
7.8000e-04 -8.3057e+00 9.9634e-01 3.6587e-03 9.2787e-01 7.2132e-02 1.0000e-10 1.0000e-10 5.0395e-04 1.8506e-06
|
||||
7.9000e-04 -8.3053e+00 9.9629e-01 3.7110e-03 9.2697e-01 7.3030e-02 1.0000e-10 1.0000e-10 5.1033e-04 1.9009e-06
|
||||
8.0000e-04 -8.3049e+00 9.9624e-01 3.7636e-03 9.2607e-01 7.3928e-02 1.0000e-10 1.0000e-10 5.1670e-04 1.9520e-06
|
||||
8.1000e-04 -8.3045e+00 9.9618e-01 3.8163e-03 9.2518e-01 7.4824e-02 1.0000e-10 1.0000e-10 5.2307e-04 2.0038e-06
|
||||
8.2000e-04 -8.3041e+00 9.9613e-01 3.8691e-03 9.2428e-01 7.5720e-02 1.0000e-10 1.0000e-10 5.2944e-04 2.0564e-06
|
||||
8.3000e-04 -8.3037e+00 9.9608e-01 3.9221e-03 9.2338e-01 7.6616e-02 1.0000e-10 1.0000e-10 5.3581e-04 2.1098e-06
|
||||
8.4000e-04 -8.3033e+00 9.9602e-01 3.9753e-03 9.2249e-01 7.7511e-02 1.0000e-10 1.0000e-10 5.4217e-04 2.1639e-06
|
||||
8.5000e-04 -8.3029e+00 9.9597e-01 4.0286e-03 9.2160e-01 7.8405e-02 1.0000e-10 1.0000e-10 5.4853e-04 2.2187e-06
|
||||
8.6000e-04 -8.3025e+00 9.9592e-01 4.0821e-03 9.2070e-01 7.9298e-02 1.0000e-10 1.0000e-10 5.5489e-04 2.2744e-06
|
||||
8.7000e-04 -8.3021e+00 9.9586e-01 4.1357e-03 9.1981e-01 8.0191e-02 1.0000e-10 1.0000e-10 5.6125e-04 2.3308e-06
|
||||
8.8000e-04 -8.3017e+00 9.9581e-01 4.1895e-03 9.1892e-01 8.1083e-02 1.0000e-10 1.0000e-10 5.6760e-04 2.3880e-06
|
||||
8.9000e-04 -8.3014e+00 9.9576e-01 4.2435e-03 9.1803e-01 8.1974e-02 1.0000e-10 1.0000e-10 5.7396e-04 2.4459e-06
|
||||
9.0000e-04 -8.3010e+00 9.9570e-01 4.2976e-03 9.1714e-01 8.2865e-02 1.0000e-10 1.0000e-10 5.8031e-04 2.5047e-06
|
||||
9.1000e-04 -8.3006e+00 9.9565e-01 4.3519e-03 9.1625e-01 8.3755e-02 1.0000e-10 1.0000e-10 5.8666e-04 2.5642e-06
|
||||
9.2000e-04 -8.3002e+00 9.9559e-01 4.4064e-03 9.1536e-01 8.4644e-02 1.0000e-10 1.0000e-10 5.9300e-04 2.6245e-06
|
||||
9.3000e-04 -8.2998e+00 9.9554e-01 4.4610e-03 9.1447e-01 8.5533e-02 1.0000e-10 1.0000e-10 5.9934e-04 2.6857e-06
|
||||
9.4000e-04 -8.2994e+00 9.9548e-01 4.5158e-03 9.1358e-01 8.6421e-02 1.0000e-10 1.0000e-10 6.0569e-04 2.7476e-06
|
||||
9.5000e-04 -8.2990e+00 9.9543e-01 4.5708e-03 9.1269e-01 8.7308e-02 1.0000e-10 1.0000e-10 6.1203e-04 2.8103e-06
|
||||
9.6000e-04 -8.2986e+00 9.9537e-01 4.6259e-03 9.1181e-01 8.8195e-02 1.0000e-10 1.0000e-10 6.1836e-04 2.8738e-06
|
||||
9.7000e-04 -8.2982e+00 9.9532e-01 4.6812e-03 9.1092e-01 8.9081e-02 1.0000e-10 1.0000e-10 6.2470e-04 2.9381e-06
|
||||
9.8000e-04 -8.2978e+00 9.9526e-01 4.7367e-03 9.1003e-01 8.9966e-02 1.0000e-10 1.0000e-10 6.3103e-04 3.0032e-06
|
||||
9.9000e-04 -8.2974e+00 9.9521e-01 4.7924e-03 9.0915e-01 9.0851e-02 1.0000e-10 1.0000e-10 6.3736e-04 3.0692e-06
|
||||
1.0000e-03 -8.2974e+00 9.8286e-01 1.7141e-02 9.0898e-01 9.1023e-02 6.4033e-04 9.3967e-06 6.3859e-04 1.1137e-05
|
||||
1.0100e-03 -8.2974e+00 9.6796e-01 3.2039e-02 9.0898e-01 9.1023e-02 6.3867e-04 2.1063e-05 6.3859e-04 2.1137e-05
|
||||
1.0200e-03 -8.2974e+00 9.5351e-01 4.6492e-02 9.0898e-01 9.1023e-02 6.3700e-04 3.2729e-05 6.3859e-04 3.1137e-05
|
||||
1.0300e-03 -8.2974e+00 9.3948e-01 6.0519e-02 9.0898e-01 9.1023e-02 6.3533e-04 4.4395e-05 6.3859e-04 4.1137e-05
|
||||
1.0400e-03 -8.2974e+00 9.2586e-01 7.4140e-02 9.0898e-01 9.1023e-02 6.3367e-04 5.6062e-05 6.3859e-04 5.1137e-05
|
||||
1.0500e-03 -8.2974e+00 9.1263e-01 8.7372e-02 9.0898e-01 9.1023e-02 6.3200e-04 6.7728e-05 6.3859e-04 6.1137e-05
|
||||
1.0600e-03 -8.2974e+00 8.9977e-01 1.0023e-01 9.0898e-01 9.1023e-02 6.3033e-04 7.9394e-05 6.3859e-04 7.1137e-05
|
||||
1.0700e-03 -8.2974e+00 8.8727e-01 1.1273e-01 9.0898e-01 9.1023e-02 6.2867e-04 9.1060e-05 6.3859e-04 8.1137e-05
|
||||
1.0800e-03 -8.2974e+00 8.7511e-01 1.2489e-01 9.0898e-01 9.1023e-02 6.2700e-04 1.0273e-04 6.3859e-04 9.1137e-05
|
||||
1.0900e-03 -8.2974e+00 8.6328e-01 1.3672e-01 9.0898e-01 9.1023e-02 6.2534e-04 1.1439e-04 6.3859e-04 1.0114e-04
|
||||
1.1000e-03 -8.2974e+00 8.5176e-01 1.4824e-01 9.0898e-01 9.1023e-02 6.2367e-04 1.2606e-04 6.3859e-04 1.1114e-04
|
||||
1.1100e-03 -8.2974e+00 8.4055e-01 1.5945e-01 9.0898e-01 9.1023e-02 6.2200e-04 1.3772e-04 6.3859e-04 1.2114e-04
|
||||
1.1200e-03 -8.2974e+00 8.2963e-01 1.7037e-01 9.0898e-01 9.1023e-02 6.2034e-04 1.4939e-04 6.3859e-04 1.3114e-04
|
||||
1.1300e-03 -8.2974e+00 8.1899e-01 1.8101e-01 9.0898e-01 9.1023e-02 6.1867e-04 1.6106e-04 6.3859e-04 1.4114e-04
|
||||
1.1400e-03 -8.2974e+00 8.0862e-01 1.9138e-01 9.0898e-01 9.1023e-02 6.1700e-04 1.7272e-04 6.3859e-04 1.5114e-04
|
||||
1.1500e-03 -8.2974e+00 7.9851e-01 2.0149e-01 9.0898e-01 9.1023e-02 6.1534e-04 1.8439e-04 6.3859e-04 1.6114e-04
|
||||
1.1600e-03 -8.2974e+00 7.8865e-01 2.1135e-01 9.0898e-01 9.1023e-02 6.1367e-04 1.9606e-04 6.3859e-04 1.7114e-04
|
||||
1.1700e-03 -8.2974e+00 7.7903e-01 2.2097e-01 9.0898e-01 9.1023e-02 6.1201e-04 2.0772e-04 6.3859e-04 1.8114e-04
|
||||
1.1800e-03 -8.2974e+00 7.6964e-01 2.3036e-01 9.0898e-01 9.1023e-02 6.1034e-04 2.1939e-04 6.3859e-04 1.9114e-04
|
||||
1.1900e-03 -8.2974e+00 7.6047e-01 2.3953e-01 9.0898e-01 9.1023e-02 6.0867e-04 2.3105e-04 6.3859e-04 2.0114e-04
|
||||
1.2000e-03 -8.2974e+00 7.5152e-01 2.4848e-01 9.0898e-01 9.1023e-02 6.0701e-04 2.4272e-04 6.3859e-04 2.1114e-04
|
||||
1.2100e-03 -8.2974e+00 7.4278e-01 2.5722e-01 9.0898e-01 9.1023e-02 6.0534e-04 2.5439e-04 6.3859e-04 2.2114e-04
|
||||
1.2200e-03 -8.2974e+00 7.3424e-01 2.6576e-01 9.0898e-01 9.1023e-02 6.0367e-04 2.6605e-04 6.3859e-04 2.3114e-04
|
||||
1.2300e-03 -8.2974e+00 7.2590e-01 2.7410e-01 9.0898e-01 9.1023e-02 6.0201e-04 2.7772e-04 6.3859e-04 2.4114e-04
|
||||
1.2400e-03 -8.2974e+00 7.1774e-01 2.8226e-01 9.0898e-01 9.1023e-02 6.0034e-04 2.8939e-04 6.3859e-04 2.5114e-04
|
||||
1.2500e-03 -8.2974e+00 7.0976e-01 2.9024e-01 9.0898e-01 9.1023e-02 5.9868e-04 3.0105e-04 6.3859e-04 2.6114e-04
|
||||
1.2600e-03 -8.2974e+00 7.0196e-01 2.9804e-01 9.0898e-01 9.1023e-02 5.9701e-04 3.1272e-04 6.3859e-04 2.7114e-04
|
||||
1.2700e-03 -8.2974e+00 6.9433e-01 3.0567e-01 9.0898e-01 9.1023e-02 5.9534e-04 3.2438e-04 6.3859e-04 2.8114e-04
|
||||
1.2800e-03 -8.2974e+00 6.8686e-01 3.1314e-01 9.0898e-01 9.1023e-02 5.9368e-04 3.3605e-04 6.3859e-04 2.9114e-04
|
||||
1.2900e-03 -8.2974e+00 6.7955e-01 3.2045e-01 9.0898e-01 9.1023e-02 5.9201e-04 3.4772e-04 6.3859e-04 3.0114e-04
|
||||
1.3000e-03 -8.2974e+00 6.7239e-01 3.2761e-01 9.0898e-01 9.1023e-02 5.9035e-04 3.5938e-04 6.3859e-04 3.1114e-04
|
||||
1.3100e-03 -8.2974e+00 6.6539e-01 3.3461e-01 9.0898e-01 9.1023e-02 5.8868e-04 3.7105e-04 6.3859e-04 3.2114e-04
|
||||
1.3200e-03 -8.2974e+00 6.5853e-01 3.4147e-01 9.0898e-01 9.1023e-02 5.8701e-04 3.8272e-04 6.3859e-04 3.3114e-04
|
||||
1.3300e-03 -8.2974e+00 6.5180e-01 3.4820e-01 9.0898e-01 9.1023e-02 5.8535e-04 3.9438e-04 6.3859e-04 3.4114e-04
|
||||
1.3400e-03 -8.2974e+00 6.4522e-01 3.5478e-01 9.0898e-01 9.1023e-02 5.8368e-04 4.0605e-04 6.3859e-04 3.5114e-04
|
||||
1.3500e-03 -8.2974e+00 6.3877e-01 3.6123e-01 9.0898e-01 9.1023e-02 5.8201e-04 4.1771e-04 6.3859e-04 3.6114e-04
|
||||
1.3600e-03 -8.2974e+00 6.3244e-01 3.6756e-01 9.0898e-01 9.1023e-02 5.8035e-04 4.2938e-04 6.3859e-04 3.7114e-04
|
||||
1.3700e-03 -8.2974e+00 6.2624e-01 3.7376e-01 9.0898e-01 9.1023e-02 5.7868e-04 4.4105e-04 6.3859e-04 3.8114e-04
|
||||
1.3800e-03 -8.2974e+00 6.2016e-01 3.7984e-01 9.0898e-01 9.1023e-02 5.7702e-04 4.5271e-04 6.3859e-04 3.9114e-04
|
||||
1.3900e-03 -8.2974e+00 6.1419e-01 3.8581e-01 9.0898e-01 9.1023e-02 5.7535e-04 4.6438e-04 6.3859e-04 4.0114e-04
|
||||
1.4000e-03 -8.2974e+00 6.0834e-01 3.9166e-01 9.0898e-01 9.1023e-02 5.7368e-04 4.7604e-04 6.3859e-04 4.1114e-04
|
||||
1.4100e-03 -8.2974e+00 6.0260e-01 3.9740e-01 9.0898e-01 9.1023e-02 5.7202e-04 4.8771e-04 6.3859e-04 4.2114e-04
|
||||
1.4200e-03 -8.2974e+00 5.9697e-01 4.0303e-01 9.0898e-01 9.1023e-02 5.7035e-04 4.9938e-04 6.3859e-04 4.3114e-04
|
||||
1.4300e-03 -8.2974e+00 5.9144e-01 4.0856e-01 9.0898e-01 9.1023e-02 5.6868e-04 5.1104e-04 6.3859e-04 4.4114e-04
|
||||
1.4400e-03 -8.2974e+00 5.8601e-01 4.1399e-01 9.0898e-01 9.1023e-02 5.6702e-04 5.2271e-04 6.3859e-04 4.5114e-04
|
||||
1.4500e-03 -8.2974e+00 5.8068e-01 4.1932e-01 9.0898e-01 9.1023e-02 5.6535e-04 5.3438e-04 6.3859e-04 4.6114e-04
|
||||
1.4600e-03 -8.2974e+00 5.7545e-01 4.2455e-01 9.0898e-01 9.1023e-02 5.6369e-04 5.4604e-04 6.3859e-04 4.7114e-04
|
||||
1.4700e-03 -8.2974e+00 5.7031e-01 4.2969e-01 9.0898e-01 9.1023e-02 5.6202e-04 5.5771e-04 6.3859e-04 4.8114e-04
|
||||
1.4800e-03 -8.2974e+00 5.6526e-01 4.3474e-01 9.0898e-01 9.1023e-02 5.6035e-04 5.6937e-04 6.3859e-04 4.9114e-04
|
||||
1.4900e-03 -8.2974e+00 5.6030e-01 4.3970e-01 9.0898e-01 9.1023e-02 5.5869e-04 5.8104e-04 6.3859e-04 5.0114e-04
|
||||
1.5000e-03 -8.2974e+00 5.5543e-01 4.4457e-01 9.0898e-01 9.1023e-02 5.5702e-04 5.9271e-04 6.3859e-04 5.1114e-04
|
||||
1.5100e-03 -8.2974e+00 5.5064e-01 4.4936e-01 9.0898e-01 9.1023e-02 5.5536e-04 6.0437e-04 6.3859e-04 5.2114e-04
|
||||
1.5200e-03 -8.2974e+00 5.4593e-01 4.5407e-01 9.0898e-01 9.1023e-02 5.5369e-04 6.1604e-04 6.3859e-04 5.3114e-04
|
||||
1.5300e-03 -8.2974e+00 5.4130e-01 4.5870e-01 9.0898e-01 9.1023e-02 5.5202e-04 6.2771e-04 6.3859e-04 5.4114e-04
|
||||
1.5400e-03 -8.2974e+00 5.3675e-01 4.6325e-01 9.0898e-01 9.1023e-02 5.5036e-04 6.3937e-04 6.3859e-04 5.5114e-04
|
||||
1.5500e-03 -8.2974e+00 5.3228e-01 4.6772e-01 9.0898e-01 9.1023e-02 5.4869e-04 6.5104e-04 6.3859e-04 5.6114e-04
|
||||
1.5600e-03 -8.2974e+00 5.2788e-01 4.7212e-01 9.0898e-01 9.1023e-02 5.4702e-04 6.6270e-04 6.3859e-04 5.7114e-04
|
||||
1.5700e-03 -8.2974e+00 5.2355e-01 4.7645e-01 9.0898e-01 9.1023e-02 5.4536e-04 6.7437e-04 6.3859e-04 5.8114e-04
|
||||
1.5800e-03 -8.2974e+00 5.1929e-01 4.8071e-01 9.0898e-01 9.1023e-02 5.4369e-04 6.8604e-04 6.3859e-04 5.9114e-04
|
||||
1.5900e-03 -8.2974e+00 5.1511e-01 4.8489e-01 9.0898e-01 9.1023e-02 5.4203e-04 6.9770e-04 6.3859e-04 6.0114e-04
|
||||
1.6000e-03 -8.2974e+00 5.1098e-01 4.8902e-01 9.0898e-01 9.1023e-02 5.4036e-04 7.0937e-04 6.3859e-04 6.1114e-04
|
||||
1.6100e-03 -8.2974e+00 5.0693e-01 4.9307e-01 9.0898e-01 9.1023e-02 5.3869e-04 7.2104e-04 6.3859e-04 6.2114e-04
|
||||
1.6200e-03 -8.2974e+00 5.0294e-01 4.9706e-01 9.0898e-01 9.1023e-02 5.3703e-04 7.3270e-04 6.3859e-04 6.3114e-04
|
||||
1.6300e-03 -8.2974e+00 4.9901e-01 5.0099e-01 9.0898e-01 9.1023e-02 5.3536e-04 7.4437e-04 6.3859e-04 6.4114e-04
|
||||
1.6400e-03 -8.2974e+00 4.9514e-01 5.0486e-01 9.0898e-01 9.1023e-02 5.3369e-04 7.5603e-04 6.3859e-04 6.5114e-04
|
||||
1.6500e-03 -8.2974e+00 4.9133e-01 5.0867e-01 9.0898e-01 9.1023e-02 5.3203e-04 7.6770e-04 6.3859e-04 6.6114e-04
|
||||
1.6600e-03 -8.2974e+00 4.8758e-01 5.1242e-01 9.0898e-01 9.1023e-02 5.3036e-04 7.7937e-04 6.3859e-04 6.7114e-04
|
||||
1.6700e-03 -8.2974e+00 4.8388e-01 5.1612e-01 9.0898e-01 9.1023e-02 5.2870e-04 7.9103e-04 6.3859e-04 6.8114e-04
|
||||
1.6800e-03 -8.2974e+00 4.8024e-01 5.1976e-01 9.0898e-01 9.1023e-02 5.2703e-04 8.0270e-04 6.3859e-04 6.9114e-04
|
||||
1.6900e-03 -8.2974e+00 4.7666e-01 5.2334e-01 9.0898e-01 9.1023e-02 5.2536e-04 8.1436e-04 6.3859e-04 7.0114e-04
|
||||
1.7000e-03 -8.2974e+00 4.7313e-01 5.2687e-01 9.0898e-01 9.1023e-02 5.2370e-04 8.2603e-04 6.3859e-04 7.1114e-04
|
||||
1.7100e-03 -8.2974e+00 4.6965e-01 5.3035e-01 9.0898e-01 9.1023e-02 5.2203e-04 8.3770e-04 6.3859e-04 7.2114e-04
|
||||
1.7200e-03 -8.2974e+00 4.6622e-01 5.3378e-01 9.0898e-01 9.1023e-02 5.2036e-04 8.4936e-04 6.3859e-04 7.3114e-04
|
||||
1.7300e-03 -8.2974e+00 4.6284e-01 5.3716e-01 9.0898e-01 9.1023e-02 5.1870e-04 8.6103e-04 6.3859e-04 7.4114e-04
|
||||
1.7400e-03 -8.2974e+00 4.5951e-01 5.4049e-01 9.0898e-01 9.1023e-02 5.1703e-04 8.7270e-04 6.3859e-04 7.5114e-04
|
||||
1.7500e-03 -8.2974e+00 4.5623e-01 5.4377e-01 9.0898e-01 9.1023e-02 5.1537e-04 8.8436e-04 6.3859e-04 7.6114e-04
|
||||
1.7600e-03 -8.2974e+00 4.5299e-01 5.4701e-01 9.0898e-01 9.1023e-02 5.1370e-04 8.9603e-04 6.3859e-04 7.7114e-04
|
||||
1.7700e-03 -8.2974e+00 4.4980e-01 5.5020e-01 9.0898e-01 9.1023e-02 5.1203e-04 9.0769e-04 6.3859e-04 7.8114e-04
|
||||
1.7800e-03 -8.2974e+00 4.4665e-01 5.5335e-01 9.0898e-01 9.1023e-02 5.1037e-04 9.1936e-04 6.3859e-04 7.9114e-04
|
||||
1.7900e-03 -8.2974e+00 4.4355e-01 5.5645e-01 9.0898e-01 9.1023e-02 5.0870e-04 9.3103e-04 6.3859e-04 8.0114e-04
|
||||
1.8000e-03 -8.2974e+00 4.4049e-01 5.5951e-01 9.0898e-01 9.1023e-02 5.0704e-04 9.4269e-04 6.3859e-04 8.1114e-04
|
||||
1.8100e-03 -8.2974e+00 4.3747e-01 5.6253e-01 9.0898e-01 9.1023e-02 5.0537e-04 9.5436e-04 6.3859e-04 8.2114e-04
|
||||
1.8200e-03 -8.2974e+00 4.3450e-01 5.6550e-01 9.0898e-01 9.1023e-02 5.0370e-04 9.6603e-04 6.3859e-04 8.3114e-04
|
||||
1.8300e-03 -8.2974e+00 4.3156e-01 5.6844e-01 9.0898e-01 9.1023e-02 5.0204e-04 9.7769e-04 6.3859e-04 8.4114e-04
|
||||
1.8400e-03 -8.2974e+00 4.2866e-01 5.7134e-01 9.0898e-01 9.1023e-02 5.0037e-04 9.8936e-04 6.3859e-04 8.5114e-04
|
||||
1.8500e-03 -8.2974e+00 4.2580e-01 5.7420e-01 9.0898e-01 9.1023e-02 4.9870e-04 1.0010e-03 6.3859e-04 8.6114e-04
|
||||
1.8600e-03 -8.2974e+00 4.2298e-01 5.7702e-01 9.0898e-01 9.1023e-02 4.9704e-04 1.0127e-03 6.3859e-04 8.7114e-04
|
||||
1.8700e-03 -8.2974e+00 4.2020e-01 5.7980e-01 9.0898e-01 9.1023e-02 4.9537e-04 1.0244e-03 6.3859e-04 8.8114e-04
|
||||
1.8800e-03 -8.2974e+00 4.1745e-01 5.8255e-01 9.0898e-01 9.1023e-02 4.9371e-04 1.0360e-03 6.3859e-04 8.9114e-04
|
||||
1.8900e-03 -8.2974e+00 4.1474e-01 5.8526e-01 9.0898e-01 9.1023e-02 4.9204e-04 1.0477e-03 6.3859e-04 9.0114e-04
|
||||
1.9000e-03 -8.2974e+00 4.1207e-01 5.8793e-01 9.0898e-01 9.1023e-02 4.9037e-04 1.0594e-03 6.3859e-04 9.1114e-04
|
||||
1.9100e-03 -8.2974e+00 4.0942e-01 5.9058e-01 9.0898e-01 9.1023e-02 4.8871e-04 1.0710e-03 6.3859e-04 9.2114e-04
|
||||
1.9200e-03 -8.2974e+00 4.0682e-01 5.9318e-01 9.0898e-01 9.1023e-02 4.8704e-04 1.0827e-03 6.3859e-04 9.3114e-04
|
||||
1.9300e-03 -8.2974e+00 4.0424e-01 5.9576e-01 9.0898e-01 9.1023e-02 4.8537e-04 1.0944e-03 6.3859e-04 9.4114e-04
|
||||
1.9400e-03 -8.2974e+00 4.0170e-01 5.9830e-01 9.0898e-01 9.1023e-02 4.8371e-04 1.1060e-03 6.3859e-04 9.5114e-04
|
||||
1.9500e-03 -8.2974e+00 3.9919e-01 6.0081e-01 9.0898e-01 9.1023e-02 4.8204e-04 1.1177e-03 6.3859e-04 9.6114e-04
|
||||
1.9600e-03 -8.2974e+00 3.9671e-01 6.0329e-01 9.0898e-01 9.1023e-02 4.8038e-04 1.1294e-03 6.3859e-04 9.7114e-04
|
||||
1.9700e-03 -8.2974e+00 3.9426e-01 6.0574e-01 9.0898e-01 9.1023e-02 4.7871e-04 1.1410e-03 6.3859e-04 9.8114e-04
|
||||
1.9800e-03 -8.2974e+00 3.9184e-01 6.0816e-01 9.0898e-01 9.1023e-02 4.7704e-04 1.1527e-03 6.3859e-04 9.9114e-04
|
||||
1.9900e-03 -8.2974e+00 3.8945e-01 6.1055e-01 9.0898e-01 9.1023e-02 4.7538e-04 1.1644e-03 6.3859e-04 1.0011e-03
|
||||
2.0000e-03 -8.2974e+00 3.8709e-01 6.1291e-01 9.0898e-01 9.1023e-02 4.7371e-04 1.1760e-03 6.3859e-04 1.0111e-03
|
||||
2.0100e-03 -8.2974e+00 3.8476e-01 6.1524e-01 9.0898e-01 9.1023e-02 4.7205e-04 1.1877e-03 6.3859e-04 1.0211e-03
|
||||
2.0200e-03 -8.2974e+00 3.8245e-01 6.1755e-01 9.0898e-01 9.1023e-02 4.7038e-04 1.1993e-03 6.3859e-04 1.0311e-03
|
||||
2.0300e-03 -8.2974e+00 3.8018e-01 6.1982e-01 9.0898e-01 9.1023e-02 4.6871e-04 1.2110e-03 6.3859e-04 1.0411e-03
|
||||
2.0400e-03 -8.2974e+00 3.7793e-01 6.2207e-01 9.0898e-01 9.1023e-02 4.6705e-04 1.2227e-03 6.3859e-04 1.0511e-03
|
||||
2.0500e-03 -8.2974e+00 3.7570e-01 6.2430e-01 9.0898e-01 9.1023e-02 4.6538e-04 1.2343e-03 6.3859e-04 1.0611e-03
|
||||
2.0600e-03 -8.2974e+00 3.7350e-01 6.2650e-01 9.0898e-01 9.1023e-02 4.6371e-04 1.2460e-03 6.3859e-04 1.0711e-03
|
||||
2.0700e-03 -8.2974e+00 3.7133e-01 6.2867e-01 9.0898e-01 9.1023e-02 4.6205e-04 1.2577e-03 6.3859e-04 1.0811e-03
|
||||
2.0800e-03 -8.2974e+00 3.6919e-01 6.3081e-01 9.0898e-01 9.1023e-02 4.6038e-04 1.2693e-03 6.3859e-04 1.0911e-03
|
||||
2.0900e-03 -8.2974e+00 3.6706e-01 6.3294e-01 9.0898e-01 9.1023e-02 4.5872e-04 1.2810e-03 6.3859e-04 1.1011e-03
|
||||
2.1000e-03 -8.2974e+00 3.6497e-01 6.3503e-01 9.0898e-01 9.1023e-02 4.5705e-04 1.2927e-03 6.3859e-04 1.1111e-03
|
||||
2.1100e-03 -8.2974e+00 3.6289e-01 6.3711e-01 9.0898e-01 9.1023e-02 4.5538e-04 1.3043e-03 6.3859e-04 1.1211e-03
|
||||
2.1200e-03 -8.2974e+00 3.6084e-01 6.3916e-01 9.0898e-01 9.1023e-02 4.5372e-04 1.3160e-03 6.3859e-04 1.1311e-03
|
||||
2.1300e-03 -8.2974e+00 3.5881e-01 6.4119e-01 9.0898e-01 9.1023e-02 4.5205e-04 1.3277e-03 6.3859e-04 1.1411e-03
|
||||
2.1400e-03 -8.2974e+00 3.5681e-01 6.4319e-01 9.0898e-01 9.1023e-02 4.5038e-04 1.3393e-03 6.3859e-04 1.1511e-03
|
||||
2.1500e-03 -8.2974e+00 3.5483e-01 6.4517e-01 9.0898e-01 9.1023e-02 4.4872e-04 1.3510e-03 6.3859e-04 1.1611e-03
|
||||
2.1600e-03 -8.2974e+00 3.5287e-01 6.4713e-01 9.0898e-01 9.1023e-02 4.4705e-04 1.3627e-03 6.3859e-04 1.1711e-03
|
||||
2.1700e-03 -8.2974e+00 3.5093e-01 6.4907e-01 9.0898e-01 9.1023e-02 4.4539e-04 1.3743e-03 6.3859e-04 1.1811e-03
|
||||
2.1800e-03 -8.2974e+00 3.4901e-01 6.5099e-01 9.0898e-01 9.1023e-02 4.4372e-04 1.3860e-03 6.3859e-04 1.1911e-03
|
||||
2.1900e-03 -8.2974e+00 3.4711e-01 6.5289e-01 9.0898e-01 9.1023e-02 4.4205e-04 1.3977e-03 6.3859e-04 1.2011e-03
|
||||
2.2000e-03 -8.2974e+00 3.4524e-01 6.5476e-01 9.0898e-01 9.1023e-02 4.4039e-04 1.4093e-03 6.3859e-04 1.2111e-03
|
||||
2.2100e-03 -8.2974e+00 3.4338e-01 6.5662e-01 9.0898e-01 9.1023e-02 4.3872e-04 1.4210e-03 6.3859e-04 1.2211e-03
|
||||
2.2200e-03 -8.2974e+00 3.4154e-01 6.5846e-01 9.0898e-01 9.1023e-02 4.3705e-04 1.4327e-03 6.3859e-04 1.2311e-03
|
||||
2.2300e-03 -8.2974e+00 3.3973e-01 6.6027e-01 9.0898e-01 9.1023e-02 4.3539e-04 1.4443e-03 6.3859e-04 1.2411e-03
|
||||
2.2400e-03 -8.2974e+00 3.3793e-01 6.6207e-01 9.0898e-01 9.1023e-02 4.3372e-04 1.4560e-03 6.3859e-04 1.2511e-03
|
||||
2.2500e-03 -8.2974e+00 3.3615e-01 6.6385e-01 9.0898e-01 9.1023e-02 4.3206e-04 1.4677e-03 6.3859e-04 1.2611e-03
|
||||
2.2600e-03 -8.2974e+00 3.3439e-01 6.6561e-01 9.0898e-01 9.1023e-02 4.3039e-04 1.4793e-03 6.3859e-04 1.2711e-03
|
||||
2.2700e-03 -8.2974e+00 3.3265e-01 6.6735e-01 9.0898e-01 9.1023e-02 4.2872e-04 1.4910e-03 6.3859e-04 1.2811e-03
|
||||
2.2800e-03 -8.2974e+00 3.3092e-01 6.6908e-01 9.0898e-01 9.1023e-02 4.2706e-04 1.5027e-03 6.3859e-04 1.2911e-03
|
||||
2.2900e-03 -8.2974e+00 3.2922e-01 6.7078e-01 9.0898e-01 9.1023e-02 4.2539e-04 1.5143e-03 6.3859e-04 1.3011e-03
|
||||
2.3000e-03 -8.2974e+00 3.2753e-01 6.7247e-01 9.0898e-01 9.1023e-02 4.2373e-04 1.5260e-03 6.3859e-04 1.3111e-03
|
||||
2.3100e-03 -8.2974e+00 3.2586e-01 6.7414e-01 9.0898e-01 9.1023e-02 4.2206e-04 1.5377e-03 6.3859e-04 1.3211e-03
|
||||
2.3200e-03 -8.2974e+00 3.2420e-01 6.7580e-01 9.0898e-01 9.1023e-02 4.2039e-04 1.5493e-03 6.3859e-04 1.3311e-03
|
||||
2.3300e-03 -8.2974e+00 3.2257e-01 6.7743e-01 9.0898e-01 9.1023e-02 4.1873e-04 1.5610e-03 6.3859e-04 1.3411e-03
|
||||
2.3400e-03 -8.2974e+00 3.2094e-01 6.7906e-01 9.0898e-01 9.1023e-02 4.1706e-04 1.5727e-03 6.3859e-04 1.3511e-03
|
||||
2.3500e-03 -8.2974e+00 3.1934e-01 6.8066e-01 9.0898e-01 9.1023e-02 4.1539e-04 1.5843e-03 6.3859e-04 1.3611e-03
|
||||
2.3600e-03 -8.2974e+00 3.1775e-01 6.8225e-01 9.0898e-01 9.1023e-02 4.1373e-04 1.5960e-03 6.3859e-04 1.3711e-03
|
||||
2.3700e-03 -8.2974e+00 3.1618e-01 6.8382e-01 9.0898e-01 9.1023e-02 4.1206e-04 1.6077e-03 6.3859e-04 1.3811e-03
|
||||
2.3800e-03 -8.2974e+00 3.1462e-01 6.8538e-01 9.0898e-01 9.1023e-02 4.1040e-04 1.6193e-03 6.3859e-04 1.3911e-03
|
||||
2.3900e-03 -8.2974e+00 3.1308e-01 6.8692e-01 9.0898e-01 9.1023e-02 4.0873e-04 1.6310e-03 6.3859e-04 1.4011e-03
|
||||
2.4000e-03 -8.2974e+00 3.1155e-01 6.8845e-01 9.0898e-01 9.1023e-02 4.0706e-04 1.6427e-03 6.3859e-04 1.4111e-03
|
||||
2.4100e-03 -8.2974e+00 3.1004e-01 6.8996e-01 9.0898e-01 9.1023e-02 4.0540e-04 1.6543e-03 6.3859e-04 1.4211e-03
|
||||
2.4200e-03 -8.2974e+00 3.0854e-01 6.9146e-01 9.0898e-01 9.1023e-02 4.0373e-04 1.6660e-03 6.3859e-04 1.4311e-03
|
||||
2.4300e-03 -8.2974e+00 3.0706e-01 6.9294e-01 9.0898e-01 9.1023e-02 4.0206e-04 1.6777e-03 6.3859e-04 1.4411e-03
|
||||
2.4400e-03 -8.2974e+00 3.0559e-01 6.9441e-01 9.0898e-01 9.1023e-02 4.0040e-04 1.6893e-03 6.3859e-04 1.4511e-03
|
||||
2.4500e-03 -8.2974e+00 3.0413e-01 6.9587e-01 9.0898e-01 9.1023e-02 3.9873e-04 1.7010e-03 6.3859e-04 1.4611e-03
|
||||
2.4600e-03 -8.2974e+00 3.0269e-01 6.9731e-01 9.0898e-01 9.1023e-02 3.9707e-04 1.7127e-03 6.3859e-04 1.4711e-03
|
||||
2.4700e-03 -8.2974e+00 3.0126e-01 6.9874e-01 9.0898e-01 9.1023e-02 3.9540e-04 1.7243e-03 6.3859e-04 1.4811e-03
|
||||
2.4800e-03 -8.2974e+00 2.9985e-01 7.0015e-01 9.0898e-01 9.1023e-02 3.9373e-04 1.7360e-03 6.3859e-04 1.4911e-03
|
||||
2.4900e-03 -8.2974e+00 2.9845e-01 7.0155e-01 9.0898e-01 9.1023e-02 3.9207e-04 1.7477e-03 6.3859e-04 1.5011e-03
|
||||
2.5000e-03 -8.2974e+00 2.9706e-01 7.0294e-01 9.0898e-01 9.1023e-02 3.9040e-04 1.7593e-03 6.3859e-04 1.5111e-03
|
||||
2.5100e-03 -8.2974e+00 2.9568e-01 7.0432e-01 9.0898e-01 9.1023e-02 3.8873e-04 1.7710e-03 6.3859e-04 1.5211e-03
|
||||
2.5200e-03 -8.2974e+00 2.9432e-01 7.0568e-01 9.0898e-01 9.1023e-02 3.8707e-04 1.7827e-03 6.3859e-04 1.5311e-03
|
||||
2.5300e-03 -8.2974e+00 2.9297e-01 7.0703e-01 9.0898e-01 9.1023e-02 3.8540e-04 1.7943e-03 6.3859e-04 1.5411e-03
|
||||
2.5400e-03 -8.2974e+00 2.9163e-01 7.0837e-01 9.0898e-01 9.1023e-02 3.8374e-04 1.8060e-03 6.3859e-04 1.5511e-03
|
||||
2.5500e-03 -8.2974e+00 2.9030e-01 7.0970e-01 9.0898e-01 9.1023e-02 3.8207e-04 1.8177e-03 6.3859e-04 1.5611e-03
|
||||
2.5600e-03 -8.2974e+00 2.8899e-01 7.1101e-01 9.0898e-01 9.1023e-02 3.8040e-04 1.8293e-03 6.3859e-04 1.5711e-03
|
||||
2.5700e-03 -8.2974e+00 2.8769e-01 7.1231e-01 9.0898e-01 9.1023e-02 3.7874e-04 1.8410e-03 6.3859e-04 1.5811e-03
|
||||
2.5800e-03 -8.2974e+00 2.8640e-01 7.1360e-01 9.0898e-01 9.1023e-02 3.7707e-04 1.8527e-03 6.3859e-04 1.5911e-03
|
||||
2.5900e-03 -8.2974e+00 2.8512e-01 7.1488e-01 9.0898e-01 9.1023e-02 3.7541e-04 1.8643e-03 6.3859e-04 1.6011e-03
|
||||
2.6000e-03 -8.2974e+00 2.8385e-01 7.1615e-01 9.0898e-01 9.1023e-02 3.7374e-04 1.8760e-03 6.3859e-04 1.6111e-03
|
||||
2.6100e-03 -8.2974e+00 2.8260e-01 7.1740e-01 9.0898e-01 9.1023e-02 3.7207e-04 1.8877e-03 6.3859e-04 1.6211e-03
|
||||
2.6200e-03 -8.2974e+00 2.8135e-01 7.1865e-01 9.0898e-01 9.1023e-02 3.7041e-04 1.8993e-03 6.3859e-04 1.6311e-03
|
||||
2.6300e-03 -8.2974e+00 2.8012e-01 7.1988e-01 9.0898e-01 9.1023e-02 3.6874e-04 1.9110e-03 6.3859e-04 1.6411e-03
|
||||
2.6400e-03 -8.2974e+00 2.7889e-01 7.2111e-01 9.0898e-01 9.1023e-02 3.6707e-04 1.9227e-03 6.3859e-04 1.6511e-03
|
||||
2.6500e-03 -8.2974e+00 2.7768e-01 7.2232e-01 9.0898e-01 9.1023e-02 3.6541e-04 1.9343e-03 6.3859e-04 1.6611e-03
|
||||
2.6600e-03 -8.2974e+00 2.7648e-01 7.2352e-01 9.0898e-01 9.1023e-02 3.6374e-04 1.9460e-03 6.3859e-04 1.6711e-03
|
||||
2.6700e-03 -8.2974e+00 2.7529e-01 7.2471e-01 9.0898e-01 9.1023e-02 3.6208e-04 1.9577e-03 6.3859e-04 1.6811e-03
|
||||
2.6800e-03 -8.2974e+00 2.7411e-01 7.2589e-01 9.0898e-01 9.1023e-02 3.6041e-04 1.9693e-03 6.3859e-04 1.6911e-03
|
||||
2.6900e-03 -8.2974e+00 2.7293e-01 7.2707e-01 9.0898e-01 9.1023e-02 3.5874e-04 1.9810e-03 6.3859e-04 1.7011e-03
|
||||
2.7000e-03 -8.2974e+00 2.7177e-01 7.2823e-01 9.0898e-01 9.1023e-02 3.5708e-04 1.9927e-03 6.3859e-04 1.7111e-03
|
||||
2.7100e-03 -8.2974e+00 2.7062e-01 7.2938e-01 9.0898e-01 9.1023e-02 3.5541e-04 2.0043e-03 6.3859e-04 1.7211e-03
|
||||
2.7200e-03 -8.2974e+00 2.6948e-01 7.3052e-01 9.0898e-01 9.1023e-02 3.5374e-04 2.0160e-03 6.3859e-04 1.7311e-03
|
||||
2.7300e-03 -8.2974e+00 2.6835e-01 7.3165e-01 9.0898e-01 9.1023e-02 3.5208e-04 2.0276e-03 6.3859e-04 1.7411e-03
|
||||
2.7400e-03 -8.2974e+00 2.6722e-01 7.3278e-01 9.0898e-01 9.1023e-02 3.5041e-04 2.0393e-03 6.3859e-04 1.7511e-03
|
||||
2.7500e-03 -8.2974e+00 2.6611e-01 7.3389e-01 9.0898e-01 9.1023e-02 3.4875e-04 2.0510e-03 6.3859e-04 1.7611e-03
|
||||
2.7600e-03 -8.2974e+00 2.6501e-01 7.3499e-01 9.0898e-01 9.1023e-02 3.4708e-04 2.0626e-03 6.3859e-04 1.7711e-03
|
||||
2.7700e-03 -8.2974e+00 2.6391e-01 7.3609e-01 9.0898e-01 9.1023e-02 3.4541e-04 2.0743e-03 6.3859e-04 1.7811e-03
|
||||
2.7800e-03 -8.2974e+00 2.6282e-01 7.3718e-01 9.0898e-01 9.1023e-02 3.4375e-04 2.0860e-03 6.3859e-04 1.7911e-03
|
||||
2.7900e-03 -8.2974e+00 2.6175e-01 7.3825e-01 9.0898e-01 9.1023e-02 3.4208e-04 2.0976e-03 6.3859e-04 1.8011e-03
|
||||
2.8000e-03 -8.2974e+00 2.6068e-01 7.3932e-01 9.0898e-01 9.1023e-02 3.4042e-04 2.1093e-03 6.3859e-04 1.8111e-03
|
||||
2.8100e-03 -8.2974e+00 2.5962e-01 7.4038e-01 9.0898e-01 9.1023e-02 3.3875e-04 2.1210e-03 6.3859e-04 1.8211e-03
|
||||
2.8200e-03 -8.2974e+00 2.5857e-01 7.4143e-01 9.0898e-01 9.1023e-02 3.3708e-04 2.1326e-03 6.3859e-04 1.8311e-03
|
||||
2.8300e-03 -8.2974e+00 2.5752e-01 7.4248e-01 9.0898e-01 9.1023e-02 3.3542e-04 2.1443e-03 6.3859e-04 1.8411e-03
|
||||
2.8400e-03 -8.2974e+00 2.5649e-01 7.4351e-01 9.0898e-01 9.1023e-02 3.3375e-04 2.1560e-03 6.3859e-04 1.8511e-03
|
||||
2.8500e-03 -8.2974e+00 2.5546e-01 7.4454e-01 9.0898e-01 9.1023e-02 3.3208e-04 2.1676e-03 6.3859e-04 1.8611e-03
|
||||
2.8600e-03 -8.2974e+00 2.5445e-01 7.4555e-01 9.0898e-01 9.1023e-02 3.3042e-04 2.1793e-03 6.3859e-04 1.8711e-03
|
||||
2.8700e-03 -8.2974e+00 2.5344e-01 7.4656e-01 9.0898e-01 9.1023e-02 3.2875e-04 2.1910e-03 6.3859e-04 1.8811e-03
|
||||
2.8800e-03 -8.2974e+00 2.5243e-01 7.4757e-01 9.0898e-01 9.1023e-02 3.2709e-04 2.2026e-03 6.3859e-04 1.8911e-03
|
||||
2.8900e-03 -8.2974e+00 2.5144e-01 7.4856e-01 9.0898e-01 9.1023e-02 3.2542e-04 2.2143e-03 6.3859e-04 1.9011e-03
|
||||
2.9000e-03 -8.2974e+00 2.5045e-01 7.4955e-01 9.0898e-01 9.1023e-02 3.2375e-04 2.2260e-03 6.3859e-04 1.9111e-03
|
||||
2.9100e-03 -8.2974e+00 2.4948e-01 7.5052e-01 9.0898e-01 9.1023e-02 3.2209e-04 2.2376e-03 6.3859e-04 1.9211e-03
|
||||
2.9200e-03 -8.2974e+00 2.4851e-01 7.5149e-01 9.0898e-01 9.1023e-02 3.2042e-04 2.2493e-03 6.3859e-04 1.9311e-03
|
||||
2.9300e-03 -8.2974e+00 2.4754e-01 7.5246e-01 9.0898e-01 9.1023e-02 3.1875e-04 2.2610e-03 6.3859e-04 1.9411e-03
|
||||
2.9400e-03 -8.2974e+00 2.4659e-01 7.5341e-01 9.0898e-01 9.1023e-02 3.1709e-04 2.2726e-03 6.3859e-04 1.9511e-03
|
||||
2.9500e-03 -8.2974e+00 2.4564e-01 7.5436e-01 9.0898e-01 9.1023e-02 3.1542e-04 2.2843e-03 6.3859e-04 1.9611e-03
|
||||
2.9600e-03 -8.2974e+00 2.4470e-01 7.5530e-01 9.0898e-01 9.1023e-02 3.1376e-04 2.2960e-03 6.3859e-04 1.9711e-03
|
||||
2.9700e-03 -8.2974e+00 2.4376e-01 7.5624e-01 9.0898e-01 9.1023e-02 3.1209e-04 2.3076e-03 6.3859e-04 1.9811e-03
|
||||
2.9800e-03 -8.2974e+00 2.4284e-01 7.5716e-01 9.0898e-01 9.1023e-02 3.1042e-04 2.3193e-03 6.3859e-04 1.9911e-03
|
||||
2.9900e-03 -8.2974e+00 2.4192e-01 7.5808e-01 9.0898e-01 9.1023e-02 3.0876e-04 2.3310e-03 6.3859e-04 2.0011e-03
|
||||
3.0000e-03 -8.2974e+00 2.4100e-01 7.5900e-01 9.0898e-01 9.1023e-02 3.0709e-04 2.3426e-03 6.3859e-04 2.0111e-03
|
||||
3.0100e-03 -8.2974e+00 2.4010e-01 7.5990e-01 9.0898e-01 9.1023e-02 3.0542e-04 2.3543e-03 6.3859e-04 2.0211e-03
|
||||
3.0200e-03 -8.2974e+00 2.3920e-01 7.6080e-01 9.0898e-01 9.1023e-02 3.0376e-04 2.3660e-03 6.3859e-04 2.0311e-03
|
||||
3.0300e-03 -8.2974e+00 2.3830e-01 7.6170e-01 9.0898e-01 9.1023e-02 3.0209e-04 2.3776e-03 6.3859e-04 2.0411e-03
|
||||
3.0400e-03 -8.2974e+00 2.3742e-01 7.6258e-01 9.0898e-01 9.1023e-02 3.0043e-04 2.3893e-03 6.3859e-04 2.0511e-03
|
||||
3.0500e-03 -8.2974e+00 2.3654e-01 7.6346e-01 9.0898e-01 9.1023e-02 2.9876e-04 2.4010e-03 6.3859e-04 2.0611e-03
|
||||
3.0600e-03 -8.2974e+00 2.3567e-01 7.6433e-01 9.0898e-01 9.1023e-02 2.9709e-04 2.4126e-03 6.3859e-04 2.0711e-03
|
||||
3.0700e-03 -8.2974e+00 2.3480e-01 7.6520e-01 9.0898e-01 9.1023e-02 2.9543e-04 2.4243e-03 6.3859e-04 2.0811e-03
|
||||
3.0800e-03 -8.2974e+00 2.3394e-01 7.6606e-01 9.0898e-01 9.1023e-02 2.9376e-04 2.4360e-03 6.3859e-04 2.0911e-03
|
||||
3.0900e-03 -8.2974e+00 2.3309e-01 7.6691e-01 9.0898e-01 9.1023e-02 2.9210e-04 2.4476e-03 6.3859e-04 2.1011e-03
|
||||
3.1000e-03 -8.2974e+00 2.3224e-01 7.6776e-01 9.0898e-01 9.1023e-02 2.9043e-04 2.4593e-03 6.3859e-04 2.1111e-03
|
||||
3.1100e-03 -8.2974e+00 2.3140e-01 7.6860e-01 9.0898e-01 9.1023e-02 2.8876e-04 2.4710e-03 6.3859e-04 2.1211e-03
|
||||
3.1200e-03 -8.2974e+00 2.3056e-01 7.6944e-01 9.0898e-01 9.1023e-02 2.8710e-04 2.4826e-03 6.3859e-04 2.1311e-03
|
||||
3.1300e-03 -8.2974e+00 2.2973e-01 7.7027e-01 9.0898e-01 9.1023e-02 2.8543e-04 2.4943e-03 6.3859e-04 2.1411e-03
|
||||
3.1400e-03 -8.2974e+00 2.2891e-01 7.7109e-01 9.0898e-01 9.1023e-02 2.8376e-04 2.5060e-03 6.3859e-04 2.1511e-03
|
||||
3.1500e-03 -8.2974e+00 2.2809e-01 7.7191e-01 9.0898e-01 9.1023e-02 2.8210e-04 2.5176e-03 6.3859e-04 2.1611e-03
|
||||
3.1600e-03 -8.2974e+00 2.2728e-01 7.7272e-01 9.0898e-01 9.1023e-02 2.8043e-04 2.5293e-03 6.3859e-04 2.1711e-03
|
||||
3.1700e-03 -8.2974e+00 2.2647e-01 7.7353e-01 9.0898e-01 9.1023e-02 2.7877e-04 2.5410e-03 6.3859e-04 2.1811e-03
|
||||
3.1800e-03 -8.2974e+00 2.2567e-01 7.7433e-01 9.0898e-01 9.1023e-02 2.7710e-04 2.5526e-03 6.3859e-04 2.1911e-03
|
||||
3.1900e-03 -8.2974e+00 2.2488e-01 7.7512e-01 9.0898e-01 9.1023e-02 2.7543e-04 2.5643e-03 6.3859e-04 2.2011e-03
|
||||
3.2000e-03 -8.2974e+00 2.2409e-01 7.7591e-01 9.0898e-01 9.1023e-02 2.7377e-04 2.5760e-03 6.3859e-04 2.2111e-03
|
||||
3.2100e-03 -8.2974e+00 2.2330e-01 7.7670e-01 9.0898e-01 9.1023e-02 2.7210e-04 2.5876e-03 6.3859e-04 2.2211e-03
|
||||
3.2200e-03 -8.2974e+00 2.2253e-01 7.7747e-01 9.0898e-01 9.1023e-02 2.7043e-04 2.5993e-03 6.3859e-04 2.2311e-03
|
||||
3.2300e-03 -8.2974e+00 2.2175e-01 7.7825e-01 9.0898e-01 9.1023e-02 2.6877e-04 2.6110e-03 6.3859e-04 2.2411e-03
|
||||
3.2400e-03 -8.2974e+00 2.2099e-01 7.7901e-01 9.0898e-01 9.1023e-02 2.6710e-04 2.6226e-03 6.3859e-04 2.2511e-03
|
||||
3.2500e-03 -8.2974e+00 2.2022e-01 7.7978e-01 9.0898e-01 9.1023e-02 2.6544e-04 2.6343e-03 6.3859e-04 2.2611e-03
|
||||
3.2600e-03 -8.2974e+00 2.1947e-01 7.8053e-01 9.0898e-01 9.1023e-02 2.6377e-04 2.6460e-03 6.3859e-04 2.2711e-03
|
||||
3.2700e-03 -8.2974e+00 2.1872e-01 7.8128e-01 9.0898e-01 9.1023e-02 2.6210e-04 2.6576e-03 6.3859e-04 2.2811e-03
|
||||
3.2800e-03 -8.2974e+00 2.1797e-01 7.8203e-01 9.0898e-01 9.1023e-02 2.6044e-04 2.6693e-03 6.3859e-04 2.2911e-03
|
||||
3.2900e-03 -8.2974e+00 2.1723e-01 7.8277e-01 9.0898e-01 9.1023e-02 2.5877e-04 2.6810e-03 6.3859e-04 2.3011e-03
|
||||
3.3000e-03 -8.2974e+00 2.1649e-01 7.8351e-01 9.0898e-01 9.1023e-02 2.5710e-04 2.6926e-03 6.3859e-04 2.3111e-03
|
||||
3.3100e-03 -8.2974e+00 2.1576e-01 7.8424e-01 9.0898e-01 9.1023e-02 2.5544e-04 2.7043e-03 6.3859e-04 2.3211e-03
|
||||
3.3200e-03 -8.2974e+00 2.1503e-01 7.8497e-01 9.0898e-01 9.1023e-02 2.5377e-04 2.7160e-03 6.3859e-04 2.3311e-03
|
||||
3.3300e-03 -8.2974e+00 2.1431e-01 7.8569e-01 9.0898e-01 9.1023e-02 2.5211e-04 2.7276e-03 6.3859e-04 2.3411e-03
|
||||
3.3400e-03 -8.2974e+00 2.1360e-01 7.8640e-01 9.0898e-01 9.1023e-02 2.5044e-04 2.7393e-03 6.3859e-04 2.3511e-03
|
||||
3.3500e-03 -8.2974e+00 2.1288e-01 7.8712e-01 9.0898e-01 9.1023e-02 2.4877e-04 2.7510e-03 6.3859e-04 2.3611e-03
|
||||
3.3600e-03 -8.2974e+00 2.1218e-01 7.8782e-01 9.0898e-01 9.1023e-02 2.4711e-04 2.7626e-03 6.3859e-04 2.3711e-03
|
||||
3.3700e-03 -8.2974e+00 2.1147e-01 7.8853e-01 9.0898e-01 9.1023e-02 2.4544e-04 2.7743e-03 6.3859e-04 2.3811e-03
|
||||
3.3800e-03 -8.2974e+00 2.1078e-01 7.8922e-01 9.0898e-01 9.1023e-02 2.4378e-04 2.7860e-03 6.3859e-04 2.3911e-03
|
||||
3.3900e-03 -8.2974e+00 2.1008e-01 7.8992e-01 9.0898e-01 9.1023e-02 2.4211e-04 2.7976e-03 6.3859e-04 2.4011e-03
|
||||
3.4000e-03 -8.2974e+00 2.0939e-01 7.9061e-01 9.0898e-01 9.1023e-02 2.4044e-04 2.8093e-03 6.3859e-04 2.4111e-03
|
||||
3.4100e-03 -8.2974e+00 2.0871e-01 7.9129e-01 9.0898e-01 9.1023e-02 2.3878e-04 2.8210e-03 6.3859e-04 2.4211e-03
|
||||
3.4200e-03 -8.2974e+00 2.0803e-01 7.9197e-01 9.0898e-01 9.1023e-02 2.3711e-04 2.8326e-03 6.3859e-04 2.4311e-03
|
||||
3.4300e-03 -8.2974e+00 2.0735e-01 7.9265e-01 9.0898e-01 9.1023e-02 2.3544e-04 2.8443e-03 6.3859e-04 2.4411e-03
|
||||
3.4400e-03 -8.2974e+00 2.0668e-01 7.9332e-01 9.0898e-01 9.1023e-02 2.3378e-04 2.8559e-03 6.3859e-04 2.4511e-03
|
||||
3.4500e-03 -8.2974e+00 2.0602e-01 7.9398e-01 9.0898e-01 9.1023e-02 2.3211e-04 2.8676e-03 6.3859e-04 2.4611e-03
|
||||
3.4600e-03 -8.2974e+00 2.0535e-01 7.9465e-01 9.0898e-01 9.1023e-02 2.3045e-04 2.8793e-03 6.3859e-04 2.4711e-03
|
||||
3.4700e-03 -8.2974e+00 2.0469e-01 7.9531e-01 9.0898e-01 9.1023e-02 2.2878e-04 2.8909e-03 6.3859e-04 2.4811e-03
|
||||
3.4800e-03 -8.2974e+00 2.0404e-01 7.9596e-01 9.0898e-01 9.1023e-02 2.2711e-04 2.9026e-03 6.3859e-04 2.4911e-03
|
||||
3.4900e-03 -8.2974e+00 2.0339e-01 7.9661e-01 9.0898e-01 9.1023e-02 2.2545e-04 2.9143e-03 6.3859e-04 2.5011e-03
|
||||
3.5000e-03 -8.2974e+00 2.0274e-01 7.9726e-01 9.0898e-01 9.1023e-02 2.2378e-04 2.9259e-03 6.3859e-04 2.5111e-03
|
||||
3.5100e-03 -8.2974e+00 2.0210e-01 7.9790e-01 9.0898e-01 9.1023e-02 2.2211e-04 2.9376e-03 6.3859e-04 2.5211e-03
|
||||
3.5200e-03 -8.2974e+00 2.0147e-01 7.9853e-01 9.0898e-01 9.1023e-02 2.2045e-04 2.9493e-03 6.3859e-04 2.5311e-03
|
||||
3.5300e-03 -8.2974e+00 2.0083e-01 7.9917e-01 9.0898e-01 9.1023e-02 2.1878e-04 2.9609e-03 6.3859e-04 2.5411e-03
|
||||
3.5400e-03 -8.2974e+00 2.0020e-01 7.9980e-01 9.0898e-01 9.1023e-02 2.1712e-04 2.9726e-03 6.3859e-04 2.5511e-03
|
||||
3.5500e-03 -8.2974e+00 1.9958e-01 8.0042e-01 9.0898e-01 9.1023e-02 2.1545e-04 2.9843e-03 6.3859e-04 2.5611e-03
|
||||
3.5600e-03 -8.2974e+00 1.9895e-01 8.0105e-01 9.0898e-01 9.1023e-02 2.1378e-04 2.9959e-03 6.3859e-04 2.5711e-03
|
||||
3.5700e-03 -8.2974e+00 1.9834e-01 8.0166e-01 9.0898e-01 9.1023e-02 2.1212e-04 3.0076e-03 6.3859e-04 2.5811e-03
|
||||
3.5800e-03 -8.2974e+00 1.9772e-01 8.0228e-01 9.0898e-01 9.1023e-02 2.1045e-04 3.0193e-03 6.3859e-04 2.5911e-03
|
||||
3.5900e-03 -8.2974e+00 1.9711e-01 8.0289e-01 9.0898e-01 9.1023e-02 2.0879e-04 3.0309e-03 6.3859e-04 2.6011e-03
|
||||
3.6000e-03 -8.2974e+00 1.9651e-01 8.0349e-01 9.0898e-01 9.1023e-02 2.0712e-04 3.0426e-03 6.3859e-04 2.6111e-03
|
||||
3.6100e-03 -8.2974e+00 1.9590e-01 8.0410e-01 9.0898e-01 9.1023e-02 2.0545e-04 3.0543e-03 6.3859e-04 2.6211e-03
|
||||
3.6200e-03 -8.2974e+00 1.9530e-01 8.0470e-01 9.0898e-01 9.1023e-02 2.0379e-04 3.0659e-03 6.3859e-04 2.6311e-03
|
||||
3.6300e-03 -8.2974e+00 1.9471e-01 8.0529e-01 9.0898e-01 9.1023e-02 2.0212e-04 3.0776e-03 6.3859e-04 2.6411e-03
|
||||
3.6400e-03 -8.2974e+00 1.9412e-01 8.0588e-01 9.0898e-01 9.1023e-02 2.0045e-04 3.0893e-03 6.3859e-04 2.6511e-03
|
||||
3.6500e-03 -8.2974e+00 1.9353e-01 8.0647e-01 9.0898e-01 9.1023e-02 1.9879e-04 3.1009e-03 6.3859e-04 2.6611e-03
|
||||
3.6600e-03 -8.2974e+00 1.9294e-01 8.0706e-01 9.0898e-01 9.1023e-02 1.9712e-04 3.1126e-03 6.3859e-04 2.6711e-03
|
||||
3.6700e-03 -8.2974e+00 1.9236e-01 8.0764e-01 9.0898e-01 9.1023e-02 1.9546e-04 3.1243e-03 6.3859e-04 2.6811e-03
|
||||
3.6800e-03 -8.2974e+00 1.9178e-01 8.0822e-01 9.0898e-01 9.1023e-02 1.9379e-04 3.1359e-03 6.3859e-04 2.6911e-03
|
||||
3.6900e-03 -8.2974e+00 1.9121e-01 8.0879e-01 9.0898e-01 9.1023e-02 1.9212e-04 3.1476e-03 6.3859e-04 2.7011e-03
|
||||
3.7000e-03 -8.2974e+00 1.9064e-01 8.0936e-01 9.0898e-01 9.1023e-02 1.9046e-04 3.1593e-03 6.3859e-04 2.7111e-03
|
||||
3.7100e-03 -8.2974e+00 1.9007e-01 8.0993e-01 9.0898e-01 9.1023e-02 1.8879e-04 3.1709e-03 6.3859e-04 2.7211e-03
|
||||
3.7200e-03 -8.2974e+00 1.8951e-01 8.1049e-01 9.0898e-01 9.1023e-02 1.8712e-04 3.1826e-03 6.3859e-04 2.7311e-03
|
||||
3.7300e-03 -8.2974e+00 1.8895e-01 8.1105e-01 9.0898e-01 9.1023e-02 1.8546e-04 3.1943e-03 6.3859e-04 2.7411e-03
|
||||
3.7400e-03 -8.2974e+00 1.8839e-01 8.1161e-01 9.0898e-01 9.1023e-02 1.8379e-04 3.2059e-03 6.3859e-04 2.7511e-03
|
||||
3.7500e-03 -8.2974e+00 1.8784e-01 8.1216e-01 9.0898e-01 9.1023e-02 1.8213e-04 3.2176e-03 6.3859e-04 2.7611e-03
|
||||
3.7600e-03 -8.2974e+00 1.8729e-01 8.1271e-01 9.0898e-01 9.1023e-02 1.8046e-04 3.2293e-03 6.3859e-04 2.7711e-03
|
||||
3.7700e-03 -8.2974e+00 1.8674e-01 8.1326e-01 9.0898e-01 9.1023e-02 1.7879e-04 3.2409e-03 6.3859e-04 2.7811e-03
|
||||
3.7800e-03 -8.2974e+00 1.8619e-01 8.1381e-01 9.0898e-01 9.1023e-02 1.7713e-04 3.2526e-03 6.3859e-04 2.7911e-03
|
||||
3.7900e-03 -8.2974e+00 1.8565e-01 8.1435e-01 9.0898e-01 9.1023e-02 1.7546e-04 3.2643e-03 6.3859e-04 2.8011e-03
|
||||
3.8000e-03 -8.2974e+00 1.8511e-01 8.1489e-01 9.0898e-01 9.1023e-02 1.7379e-04 3.2759e-03 6.3859e-04 2.8111e-03
|
||||
3.8100e-03 -8.2974e+00 1.8458e-01 8.1542e-01 9.0898e-01 9.1023e-02 1.7213e-04 3.2876e-03 6.3859e-04 2.8211e-03
|
||||
3.8200e-03 -8.2974e+00 1.8405e-01 8.1595e-01 9.0898e-01 9.1023e-02 1.7046e-04 3.2993e-03 6.3859e-04 2.8311e-03
|
||||
3.8300e-03 -8.2974e+00 1.8352e-01 8.1648e-01 9.0898e-01 9.1023e-02 1.6880e-04 3.3109e-03 6.3859e-04 2.8411e-03
|
||||
3.8400e-03 -8.2974e+00 1.8299e-01 8.1701e-01 9.0898e-01 9.1023e-02 1.6713e-04 3.3226e-03 6.3859e-04 2.8511e-03
|
||||
3.8500e-03 -8.2974e+00 1.8247e-01 8.1753e-01 9.0898e-01 9.1023e-02 1.6546e-04 3.3343e-03 6.3859e-04 2.8611e-03
|
||||
3.8600e-03 -8.2974e+00 1.8195e-01 8.1805e-01 9.0898e-01 9.1023e-02 1.6380e-04 3.3459e-03 6.3859e-04 2.8711e-03
|
||||
3.8700e-03 -8.2974e+00 1.8143e-01 8.1857e-01 9.0898e-01 9.1023e-02 1.6213e-04 3.3576e-03 6.3859e-04 2.8811e-03
|
||||
3.8800e-03 -8.2974e+00 1.8092e-01 8.1908e-01 9.0898e-01 9.1023e-02 1.6047e-04 3.3693e-03 6.3859e-04 2.8911e-03
|
||||
3.8900e-03 -8.2974e+00 1.8041e-01 8.1959e-01 9.0898e-01 9.1023e-02 1.5880e-04 3.3809e-03 6.3859e-04 2.9011e-03
|
||||
3.9000e-03 -8.2974e+00 1.7990e-01 8.2010e-01 9.0898e-01 9.1023e-02 1.5713e-04 3.3926e-03 6.3859e-04 2.9111e-03
|
||||
3.9100e-03 -8.2974e+00 1.7939e-01 8.2061e-01 9.0898e-01 9.1023e-02 1.5547e-04 3.4043e-03 6.3859e-04 2.9211e-03
|
||||
3.9200e-03 -8.2974e+00 1.7889e-01 8.2111e-01 9.0898e-01 9.1023e-02 1.5380e-04 3.4159e-03 6.3859e-04 2.9311e-03
|
||||
3.9300e-03 -8.2974e+00 1.7839e-01 8.2161e-01 9.0898e-01 9.1023e-02 1.5213e-04 3.4276e-03 6.3859e-04 2.9411e-03
|
||||
3.9400e-03 -8.2974e+00 1.7789e-01 8.2211e-01 9.0898e-01 9.1023e-02 1.5047e-04 3.4393e-03 6.3859e-04 2.9511e-03
|
||||
3.9500e-03 -8.2974e+00 1.7740e-01 8.2260e-01 9.0898e-01 9.1023e-02 1.4880e-04 3.4509e-03 6.3859e-04 2.9611e-03
|
||||
3.9600e-03 -8.2974e+00 1.7691e-01 8.2309e-01 9.0898e-01 9.1023e-02 1.4714e-04 3.4626e-03 6.3859e-04 2.9711e-03
|
||||
3.9700e-03 -8.2974e+00 1.7642e-01 8.2358e-01 9.0898e-01 9.1023e-02 1.4547e-04 3.4743e-03 6.3859e-04 2.9811e-03
|
||||
3.9800e-03 -8.2974e+00 1.7593e-01 8.2407e-01 9.0898e-01 9.1023e-02 1.4380e-04 3.4859e-03 6.3859e-04 2.9911e-03
|
||||
3.9900e-03 -8.2974e+00 1.7545e-01 8.2455e-01 9.0898e-01 9.1023e-02 1.4214e-04 3.4976e-03 6.3859e-04 3.0011e-03
|
||||
4.0000e-03 -8.2974e+00 1.7497e-01 8.2503e-01 9.0898e-01 9.1023e-02 1.4047e-04 3.5093e-03 6.3859e-04 3.0111e-03
|
||||
4.0100e-03 -8.2974e+00 1.7449e-01 8.2551e-01 9.0898e-01 9.1023e-02 1.3880e-04 3.5209e-03 6.3859e-04 3.0211e-03
|
||||
4.0200e-03 -8.2974e+00 1.7402e-01 8.2598e-01 9.0898e-01 9.1023e-02 1.3714e-04 3.5326e-03 6.3859e-04 3.0311e-03
|
||||
4.0300e-03 -8.2974e+00 1.7354e-01 8.2646e-01 9.0898e-01 9.1023e-02 1.3547e-04 3.5443e-03 6.3859e-04 3.0411e-03
|
||||
4.0400e-03 -8.2974e+00 1.7307e-01 8.2693e-01 9.0898e-01 9.1023e-02 1.3381e-04 3.5559e-03 6.3859e-04 3.0511e-03
|
||||
4.0500e-03 -8.2974e+00 1.7260e-01 8.2740e-01 9.0898e-01 9.1023e-02 1.3214e-04 3.5676e-03 6.3859e-04 3.0611e-03
|
||||
4.0600e-03 -8.2974e+00 1.7214e-01 8.2786e-01 9.0898e-01 9.1023e-02 1.3047e-04 3.5793e-03 6.3859e-04 3.0711e-03
|
||||
4.0700e-03 -8.2974e+00 1.7168e-01 8.2832e-01 9.0898e-01 9.1023e-02 1.2881e-04 3.5909e-03 6.3859e-04 3.0811e-03
|
||||
4.0800e-03 -8.2974e+00 1.7122e-01 8.2878e-01 9.0898e-01 9.1023e-02 1.2714e-04 3.6026e-03 6.3859e-04 3.0911e-03
|
||||
4.0900e-03 -8.2974e+00 1.7076e-01 8.2924e-01 9.0898e-01 9.1023e-02 1.2548e-04 3.6143e-03 6.3859e-04 3.1011e-03
|
||||
4.1000e-03 -8.2974e+00 1.7030e-01 8.2970e-01 9.0898e-01 9.1023e-02 1.2381e-04 3.6259e-03 6.3859e-04 3.1111e-03
|
||||
4.1100e-03 -8.2974e+00 1.6985e-01 8.3015e-01 9.0898e-01 9.1023e-02 1.2214e-04 3.6376e-03 6.3859e-04 3.1211e-03
|
||||
4.1200e-03 -8.2974e+00 1.6940e-01 8.3060e-01 9.0898e-01 9.1023e-02 1.2048e-04 3.6493e-03 6.3859e-04 3.1311e-03
|
||||
4.1300e-03 -8.2974e+00 1.6895e-01 8.3105e-01 9.0898e-01 9.1023e-02 1.1881e-04 3.6609e-03 6.3859e-04 3.1411e-03
|
||||
4.1400e-03 -8.2974e+00 1.6851e-01 8.3149e-01 9.0898e-01 9.1023e-02 1.1714e-04 3.6726e-03 6.3859e-04 3.1511e-03
|
||||
4.1500e-03 -8.2974e+00 1.6806e-01 8.3194e-01 9.0898e-01 9.1023e-02 1.1548e-04 3.6843e-03 6.3859e-04 3.1611e-03
|
||||
4.1600e-03 -8.2974e+00 1.6762e-01 8.3238e-01 9.0898e-01 9.1023e-02 1.1381e-04 3.6959e-03 6.3859e-04 3.1711e-03
|
||||
4.1700e-03 -8.2974e+00 1.6718e-01 8.3282e-01 9.0898e-01 9.1023e-02 1.1215e-04 3.7076e-03 6.3859e-04 3.1811e-03
|
||||
4.1800e-03 -8.2974e+00 1.6675e-01 8.3325e-01 9.0898e-01 9.1023e-02 1.1048e-04 3.7192e-03 6.3859e-04 3.1911e-03
|
||||
4.1900e-03 -8.2974e+00 1.6631e-01 8.3369e-01 9.0898e-01 9.1023e-02 1.0881e-04 3.7309e-03 6.3859e-04 3.2011e-03
|
||||
4.2000e-03 -8.2974e+00 1.6588e-01 8.3412e-01 9.0898e-01 9.1023e-02 1.0715e-04 3.7426e-03 6.3859e-04 3.2111e-03
|
||||
4.2100e-03 -8.2974e+00 1.6545e-01 8.3455e-01 9.0898e-01 9.1023e-02 1.0548e-04 3.7542e-03 6.3859e-04 3.2211e-03
|
||||
4.2200e-03 -8.2974e+00 1.6502e-01 8.3498e-01 9.0898e-01 9.1023e-02 1.0381e-04 3.7659e-03 6.3859e-04 3.2311e-03
|
||||
4.2300e-03 -8.2974e+00 1.6460e-01 8.3540e-01 9.0898e-01 9.1023e-02 1.0215e-04 3.7776e-03 6.3859e-04 3.2411e-03
|
||||
4.2400e-03 -8.2974e+00 1.6417e-01 8.3583e-01 9.0898e-01 9.1023e-02 1.0048e-04 3.7892e-03 6.3859e-04 3.2511e-03
|
||||
4.2500e-03 -8.2974e+00 1.6375e-01 8.3625e-01 9.0898e-01 9.1023e-02 9.8816e-05 3.8009e-03 6.3859e-04 3.2611e-03
|
||||
4.2600e-03 -8.2974e+00 1.6333e-01 8.3667e-01 9.0898e-01 9.1023e-02 9.7150e-05 3.8126e-03 6.3859e-04 3.2711e-03
|
||||
4.2700e-03 -8.2974e+00 1.6292e-01 8.3708e-01 9.0898e-01 9.1023e-02 9.5483e-05 3.8242e-03 6.3859e-04 3.2811e-03
|
||||
4.2800e-03 -8.2974e+00 1.6250e-01 8.3750e-01 9.0898e-01 9.1023e-02 9.3817e-05 3.8359e-03 6.3859e-04 3.2911e-03
|
||||
4.2900e-03 -8.2974e+00 1.6209e-01 8.3791e-01 9.0898e-01 9.1023e-02 9.2151e-05 3.8476e-03 6.3859e-04 3.3011e-03
|
||||
4.3000e-03 -8.2974e+00 1.6168e-01 8.3832e-01 9.0898e-01 9.1023e-02 9.0485e-05 3.8592e-03 6.3859e-04 3.3111e-03
|
||||
4.3100e-03 -8.2974e+00 1.6127e-01 8.3873e-01 9.0898e-01 9.1023e-02 8.8819e-05 3.8709e-03 6.3859e-04 3.3211e-03
|
||||
4.3200e-03 -8.2974e+00 1.6087e-01 8.3913e-01 9.0898e-01 9.1023e-02 8.7152e-05 3.8826e-03 6.3859e-04 3.3311e-03
|
||||
4.3300e-03 -8.2974e+00 1.6046e-01 8.3954e-01 9.0898e-01 9.1023e-02 8.5486e-05 3.8942e-03 6.3859e-04 3.3411e-03
|
||||
4.3400e-03 -8.2974e+00 1.6006e-01 8.3994e-01 9.0898e-01 9.1023e-02 8.3820e-05 3.9059e-03 6.3859e-04 3.3511e-03
|
||||
4.3500e-03 -8.2974e+00 1.5966e-01 8.4034e-01 9.0898e-01 9.1023e-02 8.2154e-05 3.9176e-03 6.3859e-04 3.3611e-03
|
||||
4.3600e-03 -8.2974e+00 1.5926e-01 8.4074e-01 9.0898e-01 9.1023e-02 8.0488e-05 3.9292e-03 6.3859e-04 3.3711e-03
|
||||
4.3700e-03 -8.2974e+00 1.5886e-01 8.4114e-01 9.0898e-01 9.1023e-02 7.8821e-05 3.9409e-03 6.3859e-04 3.3811e-03
|
||||
4.3800e-03 -8.2974e+00 1.5847e-01 8.4153e-01 9.0898e-01 9.1023e-02 7.7155e-05 3.9526e-03 6.3859e-04 3.3911e-03
|
||||
4.3900e-03 -8.2974e+00 1.5808e-01 8.4192e-01 9.0898e-01 9.1023e-02 7.5489e-05 3.9642e-03 6.3859e-04 3.4011e-03
|
||||
4.4000e-03 -8.2974e+00 1.5769e-01 8.4231e-01 9.0898e-01 9.1023e-02 7.3823e-05 3.9759e-03 6.3859e-04 3.4111e-03
|
||||
4.4100e-03 -8.2974e+00 1.5730e-01 8.4270e-01 9.0898e-01 9.1023e-02 7.2157e-05 3.9876e-03 6.3859e-04 3.4211e-03
|
||||
4.4200e-03 -8.2974e+00 1.5691e-01 8.4309e-01 9.0898e-01 9.1023e-02 7.0490e-05 3.9992e-03 6.3859e-04 3.4311e-03
|
||||
4.4300e-03 -8.2974e+00 1.5653e-01 8.4347e-01 9.0898e-01 9.1023e-02 6.8824e-05 4.0109e-03 6.3859e-04 3.4411e-03
|
||||
4.4400e-03 -8.2974e+00 1.5615e-01 8.4385e-01 9.0898e-01 9.1023e-02 6.7158e-05 4.0226e-03 6.3859e-04 3.4511e-03
|
||||
4.4500e-03 -8.2974e+00 1.5576e-01 8.4424e-01 9.0898e-01 9.1023e-02 6.5492e-05 4.0342e-03 6.3859e-04 3.4611e-03
|
||||
4.4600e-03 -8.2974e+00 1.5539e-01 8.4461e-01 9.0898e-01 9.1023e-02 6.3826e-05 4.0459e-03 6.3859e-04 3.4711e-03
|
||||
4.4700e-03 -8.2974e+00 1.5501e-01 8.4499e-01 9.0898e-01 9.1023e-02 6.2159e-05 4.0576e-03 6.3859e-04 3.4811e-03
|
||||
4.4800e-03 -8.2974e+00 1.5463e-01 8.4537e-01 9.0898e-01 9.1023e-02 6.0493e-05 4.0692e-03 6.3859e-04 3.4911e-03
|
||||
4.4900e-03 -8.2974e+00 1.5426e-01 8.4574e-01 9.0898e-01 9.1023e-02 5.8827e-05 4.0809e-03 6.3859e-04 3.5011e-03
|
||||
4.5000e-03 -8.2974e+00 1.5389e-01 8.4611e-01 9.0898e-01 9.1023e-02 5.7161e-05 4.0926e-03 6.3859e-04 3.5111e-03
|
||||
4.5100e-03 -8.2974e+00 1.5352e-01 8.4648e-01 9.0898e-01 9.1023e-02 5.5495e-05 4.1042e-03 6.3859e-04 3.5211e-03
|
||||
4.5200e-03 -8.2974e+00 1.5315e-01 8.4685e-01 9.0898e-01 9.1023e-02 5.3828e-05 4.1159e-03 6.3859e-04 3.5311e-03
|
||||
4.5300e-03 -8.2974e+00 1.5278e-01 8.4722e-01 9.0898e-01 9.1023e-02 5.2162e-05 4.1276e-03 6.3859e-04 3.5411e-03
|
||||
4.5400e-03 -8.2974e+00 1.5242e-01 8.4758e-01 9.0898e-01 9.1023e-02 5.0496e-05 4.1392e-03 6.3859e-04 3.5511e-03
|
||||
4.5500e-03 -8.2974e+00 1.5206e-01 8.4794e-01 9.0898e-01 9.1023e-02 4.8830e-05 4.1509e-03 6.3859e-04 3.5611e-03
|
||||
4.5600e-03 -8.2974e+00 1.5169e-01 8.4831e-01 9.0898e-01 9.1023e-02 4.7164e-05 4.1626e-03 6.3859e-04 3.5711e-03
|
||||
4.5700e-03 -8.2974e+00 1.5133e-01 8.4867e-01 9.0898e-01 9.1023e-02 4.5497e-05 4.1742e-03 6.3859e-04 3.5811e-03
|
||||
4.5800e-03 -8.2974e+00 1.5098e-01 8.4902e-01 9.0898e-01 9.1023e-02 4.3831e-05 4.1859e-03 6.3859e-04 3.5911e-03
|
||||
4.5900e-03 -8.2974e+00 1.5062e-01 8.4938e-01 9.0898e-01 9.1023e-02 4.2165e-05 4.1976e-03 6.3859e-04 3.6011e-03
|
||||
4.6000e-03 -8.2974e+00 1.5027e-01 8.4973e-01 9.0898e-01 9.1023e-02 4.0499e-05 4.2092e-03 6.3859e-04 3.6111e-03
|
||||
4.6100e-03 -8.2974e+00 1.4991e-01 8.5009e-01 9.0898e-01 9.1023e-02 3.8833e-05 4.2209e-03 6.3859e-04 3.6211e-03
|
||||
4.6200e-03 -8.2974e+00 1.4956e-01 8.5044e-01 9.0898e-01 9.1023e-02 3.7166e-05 4.2326e-03 6.3859e-04 3.6311e-03
|
||||
4.6300e-03 -8.2974e+00 1.4921e-01 8.5079e-01 9.0898e-01 9.1023e-02 3.5500e-05 4.2442e-03 6.3859e-04 3.6411e-03
|
||||
4.6400e-03 -8.2974e+00 1.4887e-01 8.5113e-01 9.0898e-01 9.1023e-02 3.3834e-05 4.2559e-03 6.3859e-04 3.6511e-03
|
||||
4.6500e-03 -8.2974e+00 1.4852e-01 8.5148e-01 9.0898e-01 9.1023e-02 3.2168e-05 4.2676e-03 6.3859e-04 3.6611e-03
|
||||
4.6600e-03 -8.2974e+00 1.4817e-01 8.5183e-01 9.0898e-01 9.1023e-02 3.0501e-05 4.2792e-03 6.3859e-04 3.6711e-03
|
||||
4.6700e-03 -8.2974e+00 1.4783e-01 8.5217e-01 9.0898e-01 9.1023e-02 2.8835e-05 4.2909e-03 6.3859e-04 3.6811e-03
|
||||
4.6800e-03 -8.2974e+00 1.4749e-01 8.5251e-01 9.0898e-01 9.1023e-02 2.7169e-05 4.3026e-03 6.3859e-04 3.6911e-03
|
||||
4.6900e-03 -8.2974e+00 1.4715e-01 8.5285e-01 9.0898e-01 9.1023e-02 2.5503e-05 4.3142e-03 6.3859e-04 3.7011e-03
|
||||
4.7000e-03 -8.2974e+00 1.4681e-01 8.5319e-01 9.0898e-01 9.1023e-02 2.3837e-05 4.3259e-03 6.3859e-04 3.7111e-03
|
||||
4.7100e-03 -8.2974e+00 1.4648e-01 8.5352e-01 9.0898e-01 9.1023e-02 2.2170e-05 4.3376e-03 6.3859e-04 3.7211e-03
|
||||
4.7200e-03 -8.2974e+00 1.4614e-01 8.5386e-01 9.0898e-01 9.1023e-02 2.0504e-05 4.3492e-03 6.3859e-04 3.7311e-03
|
||||
4.7300e-03 -8.2974e+00 1.4581e-01 8.5419e-01 9.0898e-01 9.1023e-02 1.8838e-05 4.3609e-03 6.3859e-04 3.7411e-03
|
||||
4.7400e-03 -8.2974e+00 1.4547e-01 8.5453e-01 9.0898e-01 9.1023e-02 1.7172e-05 4.3726e-03 6.3859e-04 3.7511e-03
|
||||
4.7500e-03 -8.2974e+00 1.4514e-01 8.5486e-01 9.0898e-01 9.1023e-02 1.5506e-05 4.3842e-03 6.3859e-04 3.7611e-03
|
||||
4.7600e-03 -8.2974e+00 1.4481e-01 8.5519e-01 9.0898e-01 9.1023e-02 1.3839e-05 4.3959e-03 6.3859e-04 3.7711e-03
|
||||
4.7700e-03 -8.2974e+00 1.4449e-01 8.5551e-01 9.0898e-01 9.1023e-02 1.2173e-05 4.4076e-03 6.3859e-04 3.7811e-03
|
||||
4.7800e-03 -8.2974e+00 1.4416e-01 8.5584e-01 9.0898e-01 9.1023e-02 1.0507e-05 4.4192e-03 6.3859e-04 3.7911e-03
|
||||
4.7900e-03 -8.2974e+00 1.4384e-01 8.5616e-01 9.0898e-01 9.1023e-02 8.8408e-06 4.4309e-03 6.3859e-04 3.8011e-03
|
||||
4.8000e-03 -8.2974e+00 1.4351e-01 8.5649e-01 9.0898e-01 9.1023e-02 7.1746e-06 4.4426e-03 6.3859e-04 3.8111e-03
|
||||
4.8100e-03 -8.2974e+00 1.4319e-01 8.5681e-01 9.0898e-01 9.1023e-02 5.5084e-06 4.4542e-03 6.3859e-04 3.8211e-03
|
||||
4.8200e-03 -8.2974e+00 1.4287e-01 8.5713e-01 9.0898e-01 9.1023e-02 3.8422e-06 4.4659e-03 6.3859e-04 3.8311e-03
|
||||
4.8300e-03 -8.2974e+00 1.4255e-01 8.5745e-01 9.0898e-01 9.1023e-02 2.1760e-06 4.4776e-03 6.3859e-04 3.8411e-03
|
||||
4.8400e-03 -8.2974e+00 1.4223e-01 8.5777e-01 9.0898e-01 9.1023e-02 5.0985e-07 4.4892e-03 6.3859e-04 3.8511e-03
|
||||
4.8500e-03 -8.2974e+00 1.4211e-01 8.5789e-01 9.0896e-01 9.1045e-02 1.0000e-10 1.0000e-10 6.3956e-04 3.8610e-03
|
||||
4.8600e-03 -8.2976e+00 1.4207e-01 8.5793e-01 9.0892e-01 9.1077e-02 1.0000e-10 1.0000e-10 6.4095e-04 3.8707e-03
|
||||
4.8700e-03 -8.2977e+00 1.4202e-01 8.5798e-01 9.0889e-01 9.1109e-02 1.0000e-10 1.0000e-10 6.4234e-04 3.8805e-03
|
||||
4.8800e-03 -8.2978e+00 1.4198e-01 8.5802e-01 9.0886e-01 9.1141e-02 1.0000e-10 1.0000e-10 6.4373e-04 3.8902e-03
|
||||
4.8900e-03 -8.2980e+00 1.4194e-01 8.5806e-01 9.0883e-01 9.1173e-02 1.0000e-10 1.0000e-10 6.4512e-04 3.9000e-03
|
||||
4.9000e-03 -8.2981e+00 1.4190e-01 8.5810e-01 9.0879e-01 9.1205e-02 1.0000e-10 1.0000e-10 6.4651e-04 3.9097e-03
|
||||
4.9100e-03 -8.2982e+00 1.4185e-01 8.5815e-01 9.0876e-01 9.1237e-02 1.0000e-10 1.0000e-10 6.4790e-04 3.9195e-03
|
||||
4.9200e-03 -8.2984e+00 1.4181e-01 8.5819e-01 9.0873e-01 9.1269e-02 1.0000e-10 1.0000e-10 6.4929e-04 3.9293e-03
|
||||
4.9300e-03 -8.2985e+00 1.4177e-01 8.5823e-01 9.0870e-01 9.1301e-02 1.0000e-10 1.0000e-10 6.5068e-04 3.9390e-03
|
||||
4.9400e-03 -8.2986e+00 1.4173e-01 8.5827e-01 9.0867e-01 9.1333e-02 1.0000e-10 1.0000e-10 6.5206e-04 3.9488e-03
|
||||
4.9500e-03 -8.2987e+00 1.4168e-01 8.5832e-01 9.0863e-01 9.1365e-02 1.0000e-10 1.0000e-10 6.5345e-04 3.9585e-03
|
||||
4.9600e-03 -8.2989e+00 1.4164e-01 8.5836e-01 9.0860e-01 9.1397e-02 1.0000e-10 1.0000e-10 6.5483e-04 3.9683e-03
|
||||
4.9700e-03 -8.2990e+00 1.4160e-01 8.5840e-01 9.0857e-01 9.1429e-02 1.0000e-10 1.0000e-10 6.5621e-04 3.9780e-03
|
||||
4.9800e-03 -8.2991e+00 1.4156e-01 8.5844e-01 9.0854e-01 9.1461e-02 1.0000e-10 1.0000e-10 6.5760e-04 3.9878e-03
|
||||
4.9900e-03 -8.2993e+00 1.4152e-01 8.5848e-01 9.0851e-01 9.1493e-02 1.0000e-10 1.0000e-10 6.5898e-04 3.9976e-03
|
||||
5.0000e-03 -8.2994e+00 1.4147e-01 8.5853e-01 9.0847e-01 9.1525e-02 1.0000e-10 1.0000e-10 6.6036e-04 4.0073e-03
|
||||
5.0000e-03 -8.2994e+00 1.4147e-01 8.5853e-01 9.0847e-01 9.1525e-02 1.0000e-10 1.0000e-10 6.6036e-04 4.0073e-03
|
||||
1.0000e-02 -8.3561e+00 1.2425e-01 8.7575e-01 8.9342e-01 1.0658e-01 1.0000e-10 1.0000e-10 1.2622e-03 8.8964e-03
|
||||
1.5000e-02 -8.4019e+00 1.1192e-01 8.8808e-01 8.7973e-01 1.2027e-01 1.0000e-10 1.0000e-10 1.7392e-03 1.3800e-02
|
||||
2.0000e-02 -8.4405e+00 1.0243e-01 8.9757e-01 8.6700e-01 1.3300e-01 1.0000e-10 1.0000e-10 2.1357e-03 1.8715e-02
|
||||
2.5000e-02 -8.4739e+00 9.4793e-02 9.0521e-01 8.5502e-01 1.4498e-01 1.0000e-10 1.0000e-10 2.4753e-03 2.3637e-02
|
||||
3.0000e-02 -8.5033e+00 8.8460e-02 9.1154e-01 8.4366e-01 1.5634e-01 1.0000e-10 1.0000e-10 2.7721e-03 2.8565e-02
|
||||
3.5000e-02 -8.5296e+00 8.3090e-02 9.1691e-01 8.3282e-01 1.6718e-01 1.0000e-10 1.0000e-10 3.0357e-03 3.3499e-02
|
||||
4.0000e-02 -8.5534e+00 7.8458e-02 9.2154e-01 8.2244e-01 1.7756e-01 1.0000e-10 1.0000e-10 3.2724e-03 3.8437e-02
|
||||
4.5000e-02 -8.5750e+00 7.4408e-02 9.2559e-01 8.1246e-01 1.8754e-01 1.0000e-10 1.0000e-10 3.4872e-03 4.3378e-02
|
||||
5.0000e-02 -8.5949e+00 7.0827e-02 9.2917e-01 8.0286e-01 1.9714e-01 1.0000e-10 1.0000e-10 3.6834e-03 4.8323e-02
|
||||
5.5000e-02 -8.6133e+00 6.7631e-02 9.3237e-01 7.9359e-01 2.0641e-01 1.0000e-10 1.0000e-10 3.8641e-03 5.3270e-02
|
||||
6.0000e-02 -8.6303e+00 6.4756e-02 9.3524e-01 7.8462e-01 2.1538e-01 1.0000e-10 1.0000e-10 4.0312e-03 5.8221e-02
|
||||
6.5000e-02 -8.6462e+00 6.2153e-02 9.3785e-01 7.7595e-01 2.2405e-01 1.0000e-10 1.0000e-10 4.1866e-03 6.3173e-02
|
||||
7.0000e-02 -8.6610e+00 5.9781e-02 9.4022e-01 7.6753e-01 2.3247e-01 1.0000e-10 1.0000e-10 4.3317e-03 6.8128e-02
|
||||
7.5000e-02 -8.6750e+00 5.7610e-02 9.4239e-01 7.5937e-01 2.4063e-01 1.0000e-10 1.0000e-10 4.4677e-03 7.3084e-02
|
||||
8.0000e-02 -8.6881e+00 5.5612e-02 9.4439e-01 7.5144e-01 2.4856e-01 1.0000e-10 1.0000e-10 4.5956e-03 7.8042e-02
|
||||
8.5000e-02 -8.7005e+00 5.3766e-02 9.4623e-01 7.4372e-01 2.5628e-01 1.0000e-10 1.0000e-10 4.7163e-03 8.3002e-02
|
||||
9.0000e-02 -8.7122e+00 5.2054e-02 9.4795e-01 7.3622e-01 2.6378e-01 1.0000e-10 1.0000e-10 4.8303e-03 8.7964e-02
|
||||
9.5000e-02 -8.7233e+00 5.0462e-02 9.4954e-01 7.2891e-01 2.7109e-01 1.0000e-10 1.0000e-10 4.9385e-03 9.2926e-02
|
||||
1.0000e-01 -8.7339e+00 4.8976e-02 9.5102e-01 7.2178e-01 2.7822e-01 1.0000e-10 1.0000e-10 5.0412e-03 9.7891e-02
|
||||
1.0000e-01 -8.7339e+00 4.8976e-02 9.5102e-01 7.2178e-01 2.7822e-01 1.0000e-10 1.0000e-10 5.0412e-03 9.7891e-02
|
||||
2.0000e-01 -8.8751e+00 3.1479e-02 9.6852e-01 6.0794e-01 3.9206e-01 1.0000e-10 1.0000e-10 6.4145e-03 1.9736e-01
|
||||
3.0000e-01 -8.9519e+00 2.3571e-02 9.7643e-01 5.2860e-01 4.7140e-01 1.0000e-10 1.0000e-10 7.1699e-03 2.9702e-01
|
||||
4.0000e-01 -9.0019e+00 1.8958e-02 9.8104e-01 4.6901e-01 5.3099e-01 1.0000e-10 1.0000e-10 7.6675e-03 3.9678e-01
|
||||
5.0000e-01 -9.0375e+00 1.5905e-02 9.8409e-01 4.2220e-01 5.7780e-01 1.0000e-10 1.0000e-10 8.0262e-03 4.9660e-01
|
||||
6.0000e-01 -9.0643e+00 1.3724e-02 9.8628e-01 3.8428e-01 6.1572e-01 1.0000e-10 1.0000e-10 8.2995e-03 5.9645e-01
|
||||
7.0000e-01 -9.0854e+00 1.2082e-02 9.8792e-01 3.5285e-01 6.4715e-01 1.0000e-10 1.0000e-10 8.5159e-03 6.9634e-01
|
||||
8.0000e-01 -9.1024e+00 1.0798e-02 9.8920e-01 3.2632e-01 6.7368e-01 1.0000e-10 1.0000e-10 8.6920e-03 7.9624e-01
|
||||
9.0000e-01 -9.1165e+00 9.7664e-03 9.9023e-01 3.0360e-01 6.9640e-01 1.0000e-10 1.0000e-10 8.8385e-03 8.9616e-01
|
||||
1.0000e+00 -9.1284e+00 8.9175e-03 9.9108e-01 2.8390e-01 7.1610e-01 1.0000e-10 1.0000e-10 8.9625e-03 9.9609e-01
|
||||
1.1000e+00 -9.1385e+00 8.2065e-03 9.9179e-01 2.6665e-01 7.3335e-01 1.0000e-10 1.0000e-10 9.0689e-03 1.0960e+00
|
||||
1.2000e+00 -9.1472e+00 7.6019e-03 9.9240e-01 2.5141e-01 7.4859e-01 1.0000e-10 1.0000e-10 9.1613e-03 1.1960e+00
|
||||
1.3000e+00 -9.1549e+00 7.0814e-03 9.9292e-01 2.3785e-01 7.6215e-01 1.0000e-10 1.0000e-10 9.2424e-03 1.2959e+00
|
||||
1.4000e+00 -9.1616e+00 6.6283e-03 9.9337e-01 2.2569e-01 7.7431e-01 1.0000e-10 1.0000e-10 9.3141e-03 1.3959e+00
|
||||
1.5000e+00 -9.1676e+00 6.2303e-03 9.9377e-01 2.1473e-01 7.8527e-01 1.0000e-10 1.0000e-10 9.3780e-03 1.4958e+00
|
||||
1.6000e+00 -9.1730e+00 5.8778e-03 9.9412e-01 2.0479e-01 7.9521e-01 1.0000e-10 1.0000e-10 9.4353e-03 1.5958e+00
|
||||
1.7000e+00 -9.1778e+00 5.5634e-03 9.9444e-01 1.9575e-01 8.0425e-01 1.0000e-10 1.0000e-10 9.4871e-03 1.6958e+00
|
||||
1.8000e+00 -9.1822e+00 5.2812e-03 9.9472e-01 1.8747e-01 8.1253e-01 1.0000e-10 1.0000e-10 9.5340e-03 1.7958e+00
|
||||
1.9000e+00 -9.1861e+00 5.0264e-03 9.9497e-01 1.7987e-01 8.2013e-01 1.0000e-10 1.0000e-10 9.5768e-03 1.8957e+00
|
||||
2.0000e+00 -9.1898e+00 4.7952e-03 9.9520e-01 1.7287e-01 8.2713e-01 1.0000e-10 1.0000e-10 9.6160e-03 1.9957e+00
|
||||
2.1000e+00 -9.1931e+00 4.5845e-03 9.9542e-01 1.6640e-01 8.3360e-01 1.0000e-10 1.0000e-10 9.6520e-03 2.0957e+00
|
||||
2.2000e+00 -9.1962e+00 4.3917e-03 9.9561e-01 1.6040e-01 8.3960e-01 1.0000e-10 1.0000e-10 9.6852e-03 2.1957e+00
|
||||
2.3000e+00 -9.1990e+00 4.2145e-03 9.9579e-01 1.5482e-01 8.4518e-01 1.0000e-10 1.0000e-10 9.7159e-03 2.2956e+00
|
||||
2.4000e+00 -9.2016e+00 4.0511e-03 9.9595e-01 1.4961e-01 8.5039e-01 1.0000e-10 1.0000e-10 9.7444e-03 2.3956e+00
|
||||
2.5000e+00 -9.2040e+00 3.8999e-03 9.9610e-01 1.4475e-01 8.5525e-01 1.0000e-10 1.0000e-10 9.7709e-03 2.4956e+00
|
||||
2.6000e+00 -9.2063e+00 3.7597e-03 9.9624e-01 1.4019e-01 8.5981e-01 1.0000e-10 1.0000e-10 9.7956e-03 2.5956e+00
|
||||
2.7000e+00 -9.2084e+00 3.6293e-03 9.9637e-01 1.3592e-01 8.6408e-01 1.0000e-10 1.0000e-10 9.8187e-03 2.6956e+00
|
||||
2.8000e+00 -9.2104e+00 3.5077e-03 9.9649e-01 1.3189e-01 8.6811e-01 1.0000e-10 1.0000e-10 9.8404e-03 2.7956e+00
|
||||
2.9000e+00 -9.2123e+00 3.3939e-03 9.9661e-01 1.2810e-01 8.7190e-01 1.0000e-10 1.0000e-10 9.8608e-03 2.8956e+00
|
||||
3.0000e+00 -9.2140e+00 3.2874e-03 9.9671e-01 1.2453e-01 8.7547e-01 1.0000e-10 1.0000e-10 9.8799e-03 2.9955e+00
|
||||
3.1000e+00 -9.2157e+00 3.1873e-03 9.9681e-01 1.2114e-01 8.7886e-01 1.0000e-10 1.0000e-10 9.8980e-03 3.0955e+00
|
||||
3.2000e+00 -9.2172e+00 3.0932e-03 9.9691e-01 1.1794e-01 8.8206e-01 1.0000e-10 1.0000e-10 9.9150e-03 3.1955e+00
|
||||
3.3000e+00 -9.2187e+00 3.0045e-03 9.9700e-01 1.1490e-01 8.8510e-01 1.0000e-10 1.0000e-10 9.9311e-03 3.2955e+00
|
||||
3.4000e+00 -9.2201e+00 2.9207e-03 9.9708e-01 1.1202e-01 8.8798e-01 1.0000e-10 1.0000e-10 9.9464e-03 3.3955e+00
|
||||
3.5000e+00 -9.2214e+00 2.8415e-03 9.9716e-01 1.0928e-01 8.9072e-01 1.0000e-10 1.0000e-10 9.9609e-03 3.4955e+00
|
||||
3.6000e+00 -9.2227e+00 2.7665e-03 9.9723e-01 1.0666e-01 8.9334e-01 1.0000e-10 1.0000e-10 9.9747e-03 3.5955e+00
|
||||
3.7000e+00 -9.2239e+00 2.6954e-03 9.9730e-01 1.0418e-01 8.9582e-01 1.0000e-10 1.0000e-10 9.9878e-03 3.6955e+00
|
||||
3.8000e+00 -9.2250e+00 2.6279e-03 9.9737e-01 1.0180e-01 8.9820e-01 1.0000e-10 1.0000e-10 1.0000e-02 3.7955e+00
|
||||
3.9000e+00 -9.2261e+00 2.5636e-03 9.9744e-01 9.9531e-02 9.0047e-01 1.0000e-10 1.0000e-10 1.0012e-02 3.8955e+00
|
||||
4.0000e+00 -9.2271e+00 2.5024e-03 9.9750e-01 9.7361e-02 9.0264e-01 1.0000e-10 1.0000e-10 1.0023e-02 3.9955e+00
|
||||
4.1000e+00 -9.2281e+00 2.4441e-03 9.9756e-01 9.5284e-02 9.0472e-01 1.0000e-10 1.0000e-10 1.0034e-02 4.0954e+00
|
||||
4.2000e+00 -9.2290e+00 2.3885e-03 9.9761e-01 9.3294e-02 9.0671e-01 1.0000e-10 1.0000e-10 1.0045e-02 4.1954e+00
|
||||
4.3000e+00 -9.2299e+00 2.3353e-03 9.9766e-01 9.1385e-02 9.0861e-01 1.0000e-10 1.0000e-10 1.0055e-02 4.2954e+00
|
||||
4.4000e+00 -9.2308e+00 2.2845e-03 9.9772e-01 8.9553e-02 9.1045e-01 1.0000e-10 1.0000e-10 1.0064e-02 4.3954e+00
|
||||
4.5000e+00 -9.2316e+00 2.2358e-03 9.9776e-01 8.7794e-02 9.1221e-01 1.0000e-10 1.0000e-10 1.0073e-02 4.4954e+00
|
||||
4.6000e+00 -9.2324e+00 2.1891e-03 9.9781e-01 8.6102e-02 9.1390e-01 1.0000e-10 1.0000e-10 1.0082e-02 4.5954e+00
|
||||
4.7000e+00 -9.2332e+00 2.1444e-03 9.9786e-01 8.4474e-02 9.1553e-01 1.0000e-10 1.0000e-10 1.0090e-02 4.6954e+00
|
||||
4.8000e+00 -9.2339e+00 2.1015e-03 9.9790e-01 8.2907e-02 9.1709e-01 1.0000e-10 1.0000e-10 1.0099e-02 4.7954e+00
|
||||
4.9000e+00 -9.2346e+00 2.0602e-03 9.9794e-01 8.1397e-02 9.1860e-01 1.0000e-10 1.0000e-10 1.0106e-02 4.8954e+00
|
||||
5.0000e+00 -9.2353e+00 2.0206e-03 9.9798e-01 7.9941e-02 9.2006e-01 1.0000e-10 1.0000e-10 1.0114e-02 4.9954e+00
|
||||
5.1000e+00 -9.2359e+00 1.9824e-03 9.9802e-01 7.8536e-02 9.2146e-01 1.0000e-10 1.0000e-10 1.0121e-02 5.0954e+00
|
||||
5.2000e+00 -9.2366e+00 1.9457e-03 9.9805e-01 7.7180e-02 9.2282e-01 1.0000e-10 1.0000e-10 1.0128e-02 5.1954e+00
|
||||
5.3000e+00 -9.2372e+00 1.9102e-03 9.9809e-01 7.5870e-02 9.2413e-01 1.0000e-10 1.0000e-10 1.0135e-02 5.2954e+00
|
||||
5.4000e+00 -9.2378e+00 1.8761e-03 9.9812e-01 7.4604e-02 9.2540e-01 1.0000e-10 1.0000e-10 1.0141e-02 5.3954e+00
|
||||
5.5000e+00 -9.2383e+00 1.8432e-03 9.9816e-01 7.3380e-02 9.2662e-01 1.0000e-10 1.0000e-10 1.0148e-02 5.4954e+00
|
||||
5.6000e+00 -9.2389e+00 1.8114e-03 9.9819e-01 7.2195e-02 9.2781e-01 1.0000e-10 1.0000e-10 1.0154e-02 5.5954e+00
|
||||
5.7000e+00 -9.2394e+00 1.7807e-03 9.9822e-01 7.1047e-02 9.2895e-01 1.0000e-10 1.0000e-10 1.0160e-02 5.6954e+00
|
||||
5.8000e+00 -9.2399e+00 1.7510e-03 9.9825e-01 6.9936e-02 9.3006e-01 1.0000e-10 1.0000e-10 1.0165e-02 5.7954e+00
|
||||
5.9000e+00 -9.2404e+00 1.7222e-03 9.9828e-01 6.8859e-02 9.3114e-01 1.0000e-10 1.0000e-10 1.0171e-02 5.8954e+00
|
||||
6.0000e+00 -9.2409e+00 1.6945e-03 9.9831e-01 6.7815e-02 9.3219e-01 1.0000e-10 1.0000e-10 1.0176e-02 5.9954e+00
|
||||
6.1000e+00 -9.2414e+00 1.6675e-03 9.9833e-01 6.6801e-02 9.3320e-01 1.0000e-10 1.0000e-10 1.0181e-02 6.0954e+00
|
||||
6.2000e+00 -9.2418e+00 1.6415e-03 9.9836e-01 6.5818e-02 9.3418e-01 1.0000e-10 1.0000e-10 1.0186e-02 6.1954e+00
|
||||
6.3000e+00 -9.2422e+00 1.6162e-03 9.9838e-01 6.4864e-02 9.3514e-01 1.0000e-10 1.0000e-10 1.0191e-02 6.2954e+00
|
||||
6.4000e+00 -9.2427e+00 1.5917e-03 9.9841e-01 6.3936e-02 9.3606e-01 1.0000e-10 1.0000e-10 1.0196e-02 6.3953e+00
|
||||
6.5000e+00 -9.2431e+00 1.5680e-03 9.9843e-01 6.3035e-02 9.3697e-01 1.0000e-10 1.0000e-10 1.0200e-02 6.4953e+00
|
||||
6.6000e+00 -9.2435e+00 1.5449e-03 9.9846e-01 6.2159e-02 9.3784e-01 1.0000e-10 1.0000e-10 1.0205e-02 6.5953e+00
|
||||
6.7000e+00 -9.2439e+00 1.5225e-03 9.9848e-01 6.1307e-02 9.3869e-01 1.0000e-10 1.0000e-10 1.0209e-02 6.6953e+00
|
||||
6.8000e+00 -9.2442e+00 1.5008e-03 9.9850e-01 6.0478e-02 9.3952e-01 1.0000e-10 1.0000e-10 1.0213e-02 6.7953e+00
|
||||
6.9000e+00 -9.2446e+00 1.4796e-03 9.9852e-01 5.9671e-02 9.4033e-01 1.0000e-10 1.0000e-10 1.0218e-02 6.8953e+00
|
||||
7.0000e+00 -9.2450e+00 1.4591e-03 9.9854e-01 5.8885e-02 9.4111e-01 1.0000e-10 1.0000e-10 1.0222e-02 6.9953e+00
|
||||
7.1000e+00 -9.2453e+00 1.4391e-03 9.9856e-01 5.8120e-02 9.4188e-01 1.0000e-10 1.0000e-10 1.0225e-02 7.0953e+00
|
||||
7.2000e+00 -9.2457e+00 1.4196e-03 9.9858e-01 5.7375e-02 9.4263e-01 1.0000e-10 1.0000e-10 1.0229e-02 7.1953e+00
|
||||
7.3000e+00 -9.2460e+00 1.4007e-03 9.9860e-01 5.6648e-02 9.4335e-01 1.0000e-10 1.0000e-10 1.0233e-02 7.2953e+00
|
||||
7.4000e+00 -9.2463e+00 1.3823e-03 9.9862e-01 5.5939e-02 9.4406e-01 1.0000e-10 1.0000e-10 1.0236e-02 7.3953e+00
|
||||
7.5000e+00 -9.2466e+00 1.3643e-03 9.9864e-01 5.5249e-02 9.4475e-01 1.0000e-10 1.0000e-10 1.0240e-02 7.4953e+00
|
||||
7.6000e+00 -9.2469e+00 1.3468e-03 9.9865e-01 5.4574e-02 9.4543e-01 1.0000e-10 1.0000e-10 1.0243e-02 7.5953e+00
|
||||
7.7000e+00 -9.2472e+00 1.3298e-03 9.9867e-01 5.3917e-02 9.4608e-01 1.0000e-10 1.0000e-10 1.0247e-02 7.6953e+00
|
||||
7.8000e+00 -9.2475e+00 1.3132e-03 9.9869e-01 5.3275e-02 9.4673e-01 1.0000e-10 1.0000e-10 1.0250e-02 7.7953e+00
|
||||
7.9000e+00 -9.2478e+00 1.2969e-03 9.9870e-01 5.2648e-02 9.4735e-01 1.0000e-10 1.0000e-10 1.0253e-02 7.8953e+00
|
||||
8.0000e+00 -9.2481e+00 1.2811e-03 9.9872e-01 5.2035e-02 9.4796e-01 1.0000e-10 1.0000e-10 1.0256e-02 7.9953e+00
|
||||
8.1000e+00 -9.2484e+00 1.2657e-03 9.9873e-01 5.1437e-02 9.4856e-01 1.0000e-10 1.0000e-10 1.0259e-02 8.0953e+00
|
||||
8.2000e+00 -9.2486e+00 1.2506e-03 9.9875e-01 5.0852e-02 9.4915e-01 1.0000e-10 1.0000e-10 1.0262e-02 8.1953e+00
|
||||
8.3000e+00 -9.2489e+00 1.2359e-03 9.9876e-01 5.0281e-02 9.4972e-01 1.0000e-10 1.0000e-10 1.0265e-02 8.2953e+00
|
||||
8.4000e+00 -9.2491e+00 1.2216e-03 9.9878e-01 4.9722e-02 9.5028e-01 1.0000e-10 1.0000e-10 1.0268e-02 8.3953e+00
|
||||
8.5000e+00 -9.2494e+00 1.2075e-03 9.9879e-01 4.9175e-02 9.5082e-01 1.0000e-10 1.0000e-10 1.0271e-02 8.4953e+00
|
||||
8.6000e+00 -9.2496e+00 1.1938e-03 9.9881e-01 4.8641e-02 9.5136e-01 1.0000e-10 1.0000e-10 1.0273e-02 8.5953e+00
|
||||
8.7000e+00 -9.2499e+00 1.1804e-03 9.9882e-01 4.8117e-02 9.5188e-01 1.0000e-10 1.0000e-10 1.0276e-02 8.6953e+00
|
||||
8.8000e+00 -9.2501e+00 1.1673e-03 9.9883e-01 4.7605e-02 9.5239e-01 1.0000e-10 1.0000e-10 1.0278e-02 8.7953e+00
|
||||
8.9000e+00 -9.2503e+00 1.1544e-03 9.9885e-01 4.7104e-02 9.5290e-01 1.0000e-10 1.0000e-10 1.0281e-02 8.8953e+00
|
||||
9.0000e+00 -9.2505e+00 1.1419e-03 9.9886e-01 4.6614e-02 9.5339e-01 1.0000e-10 1.0000e-10 1.0283e-02 8.9953e+00
|
||||
9.1000e+00 -9.2507e+00 1.1296e-03 9.9887e-01 4.6133e-02 9.5387e-01 1.0000e-10 1.0000e-10 1.0286e-02 9.0953e+00
|
||||
9.2000e+00 -9.2510e+00 1.1176e-03 9.9888e-01 4.5662e-02 9.5434e-01 1.0000e-10 1.0000e-10 1.0288e-02 9.1953e+00
|
||||
9.3000e+00 -9.2512e+00 1.1059e-03 9.9889e-01 4.5201e-02 9.5480e-01 1.0000e-10 1.0000e-10 1.0291e-02 9.2953e+00
|
||||
9.4000e+00 -9.2514e+00 1.0943e-03 9.9891e-01 4.4749e-02 9.5525e-01 1.0000e-10 1.0000e-10 1.0293e-02 9.3953e+00
|
||||
9.5000e+00 -9.2516e+00 1.0831e-03 9.9892e-01 4.4306e-02 9.5569e-01 1.0000e-10 1.0000e-10 1.0295e-02 9.4953e+00
|
||||
9.6000e+00 -9.2518e+00 1.0720e-03 9.9893e-01 4.3871e-02 9.5613e-01 1.0000e-10 1.0000e-10 1.0297e-02 9.5953e+00
|
||||
9.7000e+00 -9.2519e+00 1.0612e-03 9.9894e-01 4.3445e-02 9.5655e-01 1.0000e-10 1.0000e-10 1.0299e-02 9.6953e+00
|
||||
9.8000e+00 -9.2521e+00 1.0506e-03 9.9895e-01 4.3027e-02 9.5697e-01 1.0000e-10 1.0000e-10 1.0301e-02 9.7953e+00
|
||||
9.9000e+00 -9.2523e+00 1.0402e-03 9.9896e-01 4.2618e-02 9.5738e-01 1.0000e-10 1.0000e-10 1.0304e-02 9.8953e+00
|
||||
1.0000e+01 -9.2525e+00 1.0300e-03 9.9897e-01 4.2215e-02 9.5778e-01 1.0000e-10 1.0000e-10 1.0306e-02 9.9953e+00
|
||||
116
phreeqc3-examples/ex11
Normal file
116
phreeqc3-examples/ex11
Normal file
@ -0,0 +1,116 @@
|
||||
TITLE Example 11.--Transport and cation exchange.
|
||||
SOLUTION 0 CaCl2
|
||||
units mmol/kgw
|
||||
temp 25.0
|
||||
pH 7.0 charge
|
||||
pe 12.5 O2(g) -0.68
|
||||
Ca 0.6
|
||||
Cl 1.2
|
||||
SOLUTION 1-40 Initial solution for column
|
||||
units mmol/kgw
|
||||
temp 25.0
|
||||
pH 7.0 charge
|
||||
pe 12.5 O2(g) -0.68
|
||||
Na 1.0
|
||||
K 0.2
|
||||
N(5) 1.2
|
||||
END
|
||||
EXCHANGE 1-40
|
||||
-equilibrate 1
|
||||
X 0.0011
|
||||
COPY cell 1 101
|
||||
END
|
||||
ADVECTION
|
||||
-cells 40
|
||||
-shifts 100
|
||||
-punch_cells 40
|
||||
-punch_frequency 1
|
||||
-print_cells 40
|
||||
-print_frequency 20
|
||||
PRINT; -reset false; -status false
|
||||
SELECTED_OUTPUT
|
||||
-file ex11adv.sel
|
||||
-reset false
|
||||
-step
|
||||
-totals Na Cl K Ca
|
||||
USER_PUNCH
|
||||
-heading Pore_vol
|
||||
10 PUNCH (STEP_NO + .5) / 40.
|
||||
USER_GRAPH 1 Example 11
|
||||
-chart_title "Using ADVECTION Data Block"
|
||||
-headings Cl Na K Ca
|
||||
-axis_titles "Pore volumes" "Millimoles per kilogram water"
|
||||
-axis_scale x_axis 0 2.5
|
||||
-axis_scale y_axis 0 1.4
|
||||
-plot_concentration_vs time
|
||||
-start
|
||||
10 x = (STEP_NO + 0.5) / cell_no
|
||||
20 PLOT_XY x, TOT("Cl")*1000, symbol = None
|
||||
30 PLOT_XY x, TOT("Na")*1000, symbol = None
|
||||
40 PLOT_XY x, TOT("K")*1000, symbol = None
|
||||
50 PLOT_XY x, TOT("Ca")*1000, symbol = None
|
||||
60 PUT(1, 1)
|
||||
-end
|
||||
COPY cell 101 1-40
|
||||
END
|
||||
USER_GRAPH 1
|
||||
-detach
|
||||
END
|
||||
TRANSPORT
|
||||
-cells 40
|
||||
-lengths 0.002
|
||||
-shifts 100
|
||||
-time_step 720.0
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-diffusion_coefficient 0.0e-9
|
||||
-dispersivities 0.002
|
||||
-correct_disp true
|
||||
-punch_cells 40
|
||||
-punch_frequency 1
|
||||
-print_cells 40
|
||||
-print_frequency 20
|
||||
SELECTED_OUTPUT
|
||||
-file ex11trn.sel
|
||||
-reset false
|
||||
-step
|
||||
-totals Na Cl K Ca
|
||||
-high_precision true
|
||||
USER_GRAPH 2 Example 11
|
||||
-chart_title "Using TRANSPORT Data Block"
|
||||
-headings Cl Na K Ca Cl_analytical
|
||||
-axis_titles "Pore volumes" "Millimoles per kilogram water"
|
||||
-axis_scale x_axis 0 2.5
|
||||
-axis_scale y_axis 0 1.4
|
||||
# -batch \temp\11.gif false # After saving, the chart on the monitor is closed.
|
||||
-plot_concentration_vs time
|
||||
10 x = (STEP_NO + 0.5) / cell_no
|
||||
20 PLOT_XY x, TOT("Cl")*1000, symbol = Plus, symbol_size = 2
|
||||
30 PLOT_XY x, TOT("Na")*1000, symbol = Plus, symbol_size = 2
|
||||
40 PLOT_XY x, TOT("K") *1000, symbol = Plus, symbol_size = 2
|
||||
50 PLOT_XY x, TOT("Ca")*1000, symbol = Plus, symbol_size = 2
|
||||
# calculate Cl_analytical...
|
||||
60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
|
||||
70 READ a1, a2, a3, a4, a5, a6
|
||||
80 Peclet = 0.08 / 0.002
|
||||
90 z = (1 - x) / SQRT(4 * x / Peclet)
|
||||
100 PA = 0
|
||||
110 GOSUB 2000 # calculate e_erfc = exp(PA) * erfc(z)
|
||||
120 e_erfc1 = e_erfc
|
||||
130 z = (1 + x) / SQRT(4 * x / Peclet)
|
||||
140 PA = Peclet
|
||||
150 GOSUB 2000 # calculate exp(PA) * erfc(z)
|
||||
160 y = 0.6 * (e_erfc1 + e_erfc)
|
||||
170 PLOT_XY x, y, line_width = 0, symbol = Circle, color = Red
|
||||
180 d = (y - TOT("Cl")*1000)^2
|
||||
190 IF EXISTS(10) THEN PUT(d + GET(10), 10) ELSE PUT(d, 10)
|
||||
200 IF STEP_NO = 2 * CELL_NO THEN print 'SSQD for Cl after 2 Pore Volumes: ', GET(10), '(mmol/L)^2'
|
||||
210 END
|
||||
2000 REM calculate e_erfc = exp(PA) * erfc(z)...
|
||||
2010 sgz = SGN(z)
|
||||
2020 z = ABS(z)
|
||||
2050 b = 1 / (1 + a6 * z)
|
||||
2060 e_erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(PA - (z * z))
|
||||
2070 IF sgz = -1 THEN e_erfc = 2 * EXP(PA) - e_erfc
|
||||
2080 RETURN
|
||||
END
|
||||
217
phreeqc3-examples/ex11.out
Normal file
217
phreeqc3-examples/ex11.out
Normal file
@ -0,0 +1,217 @@
|
||||
Input file: ../examples/ex11
|
||||
Output file: ex11.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 11.--Transport and cation exchange.
|
||||
SOLUTION 0 CaCl2
|
||||
units mmol/kgw
|
||||
temp 25.0
|
||||
pH 7.0 charge
|
||||
pe 12.5 O2(g) -0.68
|
||||
Ca 0.6
|
||||
Cl 1.2
|
||||
SOLUTION 1-40 Initial solution for column
|
||||
units mmol/kgw
|
||||
temp 25.0
|
||||
pH 7.0 charge
|
||||
pe 12.5 O2(g) -0.68
|
||||
Na 1.0
|
||||
K 0.2
|
||||
N(5) 1.2
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 11.--Transport and cation exchange.
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 0. CaCl2
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
Ca 6.000e-04 6.000e-04
|
||||
Cl 1.200e-03 1.200e-03
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 6.995 Charge balance
|
||||
pe = 13.632 Equilibrium with O2(g)
|
||||
Specific Conductance (µS/cm, 25°C) = 152
|
||||
Density (g/cm³) = 0.99710
|
||||
Volume (L) = 1.00298
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.800e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 6.950e-20
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = 4.519e-18
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 4
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550675e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 1.058e-07 1.012e-07 -6.976 -6.995 -0.019 0.00
|
||||
OH- 1.049e-07 1.000e-07 -6.979 -7.000 -0.021 -4.10
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||
Ca 6.000e-04
|
||||
Ca+2 6.000e-04 4.983e-04 -3.222 -3.302 -0.081 -18.10
|
||||
CaOH+ 8.569e-10 8.174e-10 -9.067 -9.088 -0.020 (0)
|
||||
Cl 1.200e-03
|
||||
Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.08
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61
|
||||
O(0) 5.351e-04
|
||||
O2 2.675e-04 2.676e-04 -3.573 -3.572 0.000 30.40
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
H2(g) -41.30 -44.40 -3.10 H2
|
||||
H2O(g) -1.50 -0.00 1.50 H2O
|
||||
O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
Initial solution 1. Initial solution for column
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 2.000e-04 2.000e-04
|
||||
N(5) 1.200e-03 1.200e-03
|
||||
Na 1.000e-03 1.000e-03
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 6.997 Charge balance
|
||||
pe = 13.630 Equilibrium with O2(g)
|
||||
Specific Conductance (µS/cm, 25°C) = 145
|
||||
Density (g/cm³) = 0.99711
|
||||
Volume (L) = 1.00301
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.200e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = -9.247e-19
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = -9.243e-17
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.551035e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 1.045e-07 1.007e-07 -6.981 -6.997 -0.016 0.00
|
||||
OH- 1.045e-07 1.005e-07 -6.981 -6.998 -0.017 -4.10
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61
|
||||
K 2.000e-04
|
||||
K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.01
|
||||
N(5) 1.200e-03
|
||||
NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.49
|
||||
Na 1.000e-03
|
||||
Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 -1.47
|
||||
NaOH 9.666e-21 9.668e-21 -20.015 -20.015 0.000 (0)
|
||||
O(0) 5.351e-04
|
||||
O2 2.676e-04 2.676e-04 -3.573 -3.572 0.000 30.40
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
H2(g) -41.30 -44.40 -3.10 H2
|
||||
H2O(g) -1.50 -0.00 1.50 H2O
|
||||
O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||
|
||||
**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.
|
||||
------------------------------------
|
||||
|
||||
EXCHANGE 1-40
|
||||
equilibrate 1
|
||||
X 0.0011
|
||||
COPY cell 1 101
|
||||
END
|
||||
-------------------------------------------------------
|
||||
Beginning of initial exchange-composition calculations.
|
||||
-------------------------------------------------------
|
||||
|
||||
Exchange 1.
|
||||
|
||||
X 1.100e-03 mol
|
||||
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
KX 5.507e-04 5.507e-04 5.006e-01 -0.017
|
||||
NaX 5.493e-04 5.493e-04 4.994e-01 -0.017
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 3.
|
||||
------------------------------------
|
||||
|
||||
ADVECTION
|
||||
cells 40
|
||||
shifts 100
|
||||
punch_cells 40
|
||||
punch_frequency 1
|
||||
print_cells 40
|
||||
print_frequency 20
|
||||
PRINT
|
||||
reset false
|
||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
|
||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
|
||||
-------------------------------
|
||||
End of Run after 1.969 Seconds.
|
||||
-------------------------------
|
||||
|
||||
101
phreeqc3-examples/ex11adv.sel
Normal file
101
phreeqc3-examples/ex11adv.sel
Normal file
@ -0,0 +1,101 @@
|
||||
step Na Cl K Ca Pore_vol
|
||||
1 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.7500e-02
|
||||
2 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.2500e-02
|
||||
3 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.7500e-02
|
||||
4 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.1250e-01
|
||||
5 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.3750e-01
|
||||
6 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.6250e-01
|
||||
7 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.8750e-01
|
||||
8 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 2.1250e-01
|
||||
9 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 2.3750e-01
|
||||
10 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 2.6250e-01
|
||||
11 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 2.8750e-01
|
||||
12 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.1250e-01
|
||||
13 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.3750e-01
|
||||
14 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.6250e-01
|
||||
15 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.8750e-01
|
||||
16 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 4.1250e-01
|
||||
17 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 4.3750e-01
|
||||
18 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 4.6250e-01
|
||||
19 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 4.8750e-01
|
||||
20 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 5.1250e-01
|
||||
21 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 5.3750e-01
|
||||
22 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 5.6250e-01
|
||||
23 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 5.8750e-01
|
||||
24 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.1250e-01
|
||||
25 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.3750e-01
|
||||
26 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.6250e-01
|
||||
27 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.8750e-01
|
||||
28 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 7.1250e-01
|
||||
29 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 7.3750e-01
|
||||
30 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 7.6250e-01
|
||||
31 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 7.8750e-01
|
||||
32 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.1250e-01
|
||||
33 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.3750e-01
|
||||
34 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.6250e-01
|
||||
35 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.8750e-01
|
||||
36 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 9.1250e-01
|
||||
37 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 9.3750e-01
|
||||
38 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 9.6250e-01
|
||||
39 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 9.8750e-01
|
||||
40 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.0125e+00
|
||||
41 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.0375e+00
|
||||
42 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.0625e+00
|
||||
43 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.0875e+00
|
||||
44 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.1125e+00
|
||||
45 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.1375e+00
|
||||
46 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.1625e+00
|
||||
47 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.1875e+00
|
||||
48 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.2125e+00
|
||||
49 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.2375e+00
|
||||
50 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.2625e+00
|
||||
51 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.2875e+00
|
||||
52 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.3125e+00
|
||||
53 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.3375e+00
|
||||
54 9.9998e-04 1.2000e-03 2.0002e-04 0.0000e+00 1.3625e+00
|
||||
55 9.9993e-04 1.2000e-03 2.0007e-04 0.0000e+00 1.3875e+00
|
||||
56 9.9969e-04 1.2000e-03 2.0031e-04 0.0000e+00 1.4125e+00
|
||||
57 9.9860e-04 1.2000e-03 2.0140e-04 0.0000e+00 1.4375e+00
|
||||
58 9.9376e-04 1.2000e-03 2.0624e-04 0.0000e+00 1.4625e+00
|
||||
59 9.7266e-04 1.2000e-03 2.2734e-04 0.0000e+00 1.4875e+00
|
||||
60 8.8947e-04 1.2000e-03 3.1053e-04 0.0000e+00 1.5125e+00
|
||||
61 6.5396e-04 1.2000e-03 5.4604e-04 0.0000e+00 1.5375e+00
|
||||
62 3.1876e-04 1.2000e-03 8.8124e-04 0.0000e+00 1.5625e+00
|
||||
63 1.0663e-04 1.2000e-03 1.0934e-03 0.0000e+00 1.5875e+00
|
||||
64 2.9829e-05 1.2000e-03 1.1702e-03 0.0000e+00 1.6125e+00
|
||||
65 7.8763e-06 1.2000e-03 1.1921e-03 1.2216e-27 1.6375e+00
|
||||
66 2.0460e-06 1.2000e-03 1.1980e-03 1.8112e-25 1.6625e+00
|
||||
67 5.2878e-07 1.2000e-03 1.1995e-03 2.6557e-23 1.6875e+00
|
||||
68 1.3629e-07 1.2000e-03 1.1999e-03 3.9376e-21 1.7125e+00
|
||||
69 3.5021e-08 1.2000e-03 1.2000e-03 5.8912e-19 1.7375e+00
|
||||
70 8.9558e-09 1.2000e-03 1.2000e-03 8.8181e-17 1.7625e+00
|
||||
71 2.2719e-09 1.2000e-03 1.2000e-03 1.3080e-14 1.7875e+00
|
||||
72 5.6835e-10 1.2000e-03 1.2000e-03 1.9126e-12 1.8125e+00
|
||||
73 1.3869e-10 1.2000e-03 1.2000e-03 2.7576e-10 1.8375e+00
|
||||
74 3.2281e-11 1.2000e-03 1.1999e-03 3.9374e-08 1.8625e+00
|
||||
75 6.7673e-12 1.2000e-03 1.1890e-03 5.4946e-06 1.8875e+00
|
||||
76 8.0510e-13 1.2000e-03 7.0494e-04 2.4753e-04 1.9125e+00
|
||||
77 2.1968e-14 1.2000e-03 9.6079e-05 5.5196e-04 1.9375e+00
|
||||
78 4.1771e-16 1.2000e-03 9.1269e-06 5.9544e-04 1.9625e+00
|
||||
79 7.6748e-18 1.2000e-03 8.3782e-07 5.9958e-04 1.9875e+00
|
||||
80 1.4057e-19 1.2000e-03 7.6671e-08 5.9996e-04 2.0125e+00
|
||||
81 2.5740e-21 1.2000e-03 7.0147e-09 6.0000e-04 2.0375e+00
|
||||
82 4.7052e-23 1.2000e-03 6.4179e-10 6.0000e-04 2.0625e+00
|
||||
83 8.2642e-25 1.2000e-03 5.8722e-11 6.0000e-04 2.0875e+00
|
||||
84 0.0000e+00 1.2000e-03 5.3731e-12 6.0000e-04 2.1125e+00
|
||||
85 0.0000e+00 1.2000e-03 4.9168e-13 6.0000e-04 2.1375e+00
|
||||
86 0.0000e+00 1.2000e-03 4.4995e-14 6.0000e-04 2.1625e+00
|
||||
87 0.0000e+00 1.2000e-03 4.1178e-15 6.0000e-04 2.1875e+00
|
||||
88 0.0000e+00 1.2000e-03 3.7689e-16 6.0000e-04 2.2125e+00
|
||||
89 0.0000e+00 1.2000e-03 3.4497e-17 6.0000e-04 2.2375e+00
|
||||
90 0.0000e+00 1.2000e-03 3.1579e-18 6.0000e-04 2.2625e+00
|
||||
91 0.0000e+00 1.2000e-03 2.8916e-19 6.0000e-04 2.2875e+00
|
||||
92 0.0000e+00 1.2000e-03 2.6481e-20 6.0000e-04 2.3125e+00
|
||||
93 0.0000e+00 1.2000e-03 2.4261e-21 6.0000e-04 2.3375e+00
|
||||
94 0.0000e+00 1.2000e-03 2.2288e-22 6.0000e-04 2.3625e+00
|
||||
95 0.0000e+00 1.2000e-03 2.1592e-23 6.0000e-04 2.3875e+00
|
||||
96 0.0000e+00 1.2000e-03 2.0276e-24 6.0000e-04 2.4125e+00
|
||||
97 0.0000e+00 1.2000e-03 1.6673e-25 6.0000e-04 2.4375e+00
|
||||
98 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.4625e+00
|
||||
99 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.4875e+00
|
||||
100 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.5125e+00
|
||||
102
phreeqc3-examples/ex11trn.sel
Normal file
102
phreeqc3-examples/ex11trn.sel
Normal file
@ -0,0 +1,102 @@
|
||||
step Na Cl K Ca Pore_vol
|
||||
0 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.250000000000e-02
|
||||
1 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 3.750000000000e-02
|
||||
2 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 6.250000000000e-02
|
||||
3 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 8.750000000000e-02
|
||||
4 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.125000000000e-01
|
||||
5 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.375000000000e-01
|
||||
6 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.625000000000e-01
|
||||
7 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.875000000000e-01
|
||||
8 1.000000000001e-03 3.099695935215e-22 2.000000000001e-04 0.000000000000e+00 2.125000000000e-01
|
||||
9 1.000000000001e-03 1.500942119490e-17 2.000000000001e-04 0.000000000000e+00 2.375000000000e-01
|
||||
10 1.000000000001e-03 6.337830597343e-15 2.000000000001e-04 0.000000000000e+00 2.625000000000e-01
|
||||
11 1.000000000001e-03 4.494808745371e-13 2.000000000001e-04 0.000000000000e+00 2.875000000000e-01
|
||||
12 1.000000000001e-03 1.148716249619e-11 2.000000000001e-04 0.000000000000e+00 3.125000000000e-01
|
||||
13 1.000000000001e-03 1.502206823479e-10 2.000000000001e-04 0.000000000000e+00 3.375000000000e-01
|
||||
14 1.000000000001e-03 1.222542814082e-09 2.000000000001e-04 0.000000000000e+00 3.625000000000e-01
|
||||
15 1.000000000001e-03 6.992469594649e-09 2.000000000001e-04 0.000000000000e+00 3.875000000000e-01
|
||||
16 1.000000000001e-03 3.048043444698e-08 2.000000000001e-04 0.000000000000e+00 4.125000000000e-01
|
||||
17 1.000000000001e-03 1.071736887963e-07 2.000000000002e-04 0.000000000000e+00 4.375000000000e-01
|
||||
18 1.000000000000e-03 3.167880513057e-07 2.000000000004e-04 0.000000000000e+00 4.625000000000e-01
|
||||
19 9.999999999996e-04 8.119152414854e-07 2.000000000010e-04 0.000000000000e+00 4.875000000000e-01
|
||||
20 9.999999999969e-04 1.847753785443e-06 2.000000000038e-04 0.000000000000e+00 5.125000000000e-01
|
||||
21 9.999999999827e-04 3.804229077196e-06 2.000000000179e-04 0.000000000000e+00 5.375000000000e-01
|
||||
22 9.999999999205e-04 7.191769368189e-06 2.000000000800e-04 0.000000000000e+00 5.625000000000e-01
|
||||
23 9.999999996780e-04 1.263506022590e-05 2.000000003226e-04 0.000000000000e+00 5.875000000000e-01
|
||||
24 9.999999988273e-04 2.083413717341e-05 2.000000011732e-04 0.000000000000e+00 6.125000000000e-01
|
||||
25 9.999999961127e-04 3.250742767802e-05 2.000000038882e-04 0.000000000000e+00 6.375000000000e-01
|
||||
26 9.999999881437e-04 4.832522920787e-05 2.000000118574e-04 0.000000000000e+00 6.625000000000e-01
|
||||
27 9.999999664327e-04 6.884373212030e-05 2.000000335677e-04 0.000000000000e+00 6.875000000000e-01
|
||||
28 9.999999111053e-04 9.444901160400e-05 2.000000888947e-04 0.000000000000e+00 7.125000000000e-01
|
||||
29 9.999997783000e-04 1.253179893826e-04 2.000002216984e-04 0.000000000000e+00 7.375000000000e-01
|
||||
30 9.999994762263e-04 1.614000573149e-04 2.000005237713e-04 0.000000000000e+00 7.625000000000e-01
|
||||
31 9.999988216502e-04 2.024196971846e-04 2.000011783465e-04 0.000000000000e+00 7.875000000000e-01
|
||||
32 9.999974639178e-04 2.478976466375e-04 2.000025360781e-04 0.000000000000e+00 8.125000000000e-01
|
||||
33 9.999947567697e-04 2.971862880220e-04 2.000052432252e-04 0.000000000000e+00 8.375000000000e-01
|
||||
34 9.999895484281e-04 3.495140484287e-04 2.000104515659e-04 0.000000000000e+00 8.625000000000e-01
|
||||
35 9.999798465392e-04 4.040335770973e-04 2.000201534538e-04 0.000000000000e+00 8.875000000000e-01
|
||||
36 9.999622949298e-04 4.598690859752e-04 2.000377050624e-04 0.000000000000e+00 9.125000000000e-01
|
||||
37 9.999313715132e-04 5.161592448425e-04 2.000686284782e-04 0.000000000000e+00 9.375000000000e-01
|
||||
38 9.998781779397e-04 5.720931802493e-04 2.001218220510e-04 0.000000000000e+00 9.625000000000e-01
|
||||
39 9.997886375331e-04 6.269382550212e-04 2.002113624570e-04 0.000000000000e+00 9.875000000000e-01
|
||||
40 9.996408433314e-04 6.800592808324e-04 2.003591566593e-04 0.000000000000e+00 1.012500000000e+00
|
||||
41 9.994011963775e-04 7.309295762326e-04 2.005988036125e-04 0.000000000000e+00 1.037500000000e+00
|
||||
42 9.990188398152e-04 7.791348087969e-04 2.009811601743e-04 0.000000000000e+00 1.062500000000e+00
|
||||
43 9.984177243188e-04 8.243708674759e-04 2.015822756709e-04 0.000000000000e+00 1.087500000000e+00
|
||||
44 9.974854440236e-04 8.664371340742e-04 2.025145559657e-04 0.000000000000e+00 1.112500000000e+00
|
||||
45 9.960577965330e-04 9.052265038234e-04 2.039422034561e-04 0.000000000000e+00 1.137500000000e+00
|
||||
46 9.938979448382e-04 9.407133877484e-04 2.061020551496e-04 0.000000000000e+00 1.162500000000e+00
|
||||
47 9.906693148736e-04 9.729407531500e-04 2.093306851138e-04 0.000000000000e+00 1.187500000000e+00
|
||||
48 9.859023902773e-04 1.002007055046e-03 2.140976097099e-04 0.000000000000e+00 1.212500000000e+00
|
||||
49 9.789581361260e-04 1.028053705197e-03 2.210418638610e-04 0.000000000000e+00 1.237500000000e+00
|
||||
50 9.689960048286e-04 1.051253532901e-03 2.310039951582e-04 0.000000000000e+00 1.262500000000e+00
|
||||
51 9.549633447245e-04 1.071800523379e-03 2.450366552621e-04 0.000000000000e+00 1.287500000000e+00
|
||||
52 9.356347670799e-04 1.089900980030e-03 2.643652329064e-04 0.000000000000e+00 1.312500000000e+00
|
||||
53 9.097384638239e-04 1.105766147280e-03 2.902615361621e-04 0.000000000000e+00 1.337500000000e+00
|
||||
54 8.761960899973e-04 1.119606249493e-03 3.238039099883e-04 0.000000000000e+00 1.362500000000e+00
|
||||
55 8.344533301406e-04 1.131625845338e-03 3.655466698447e-04 0.000000000000e+00 1.387500000000e+00
|
||||
56 7.847919650473e-04 1.142020362046e-03 4.152080349376e-04 0.000000000000e+00 1.412500000000e+00
|
||||
57 7.284538372957e-04 1.150973656035e-03 4.715461626889e-04 3.531139638933e-28 1.437500000000e+00
|
||||
58 6.674661295228e-04 1.158656441394e-03 5.325338704614e-04 4.216133165437e-26 1.462500000000e+00
|
||||
59 6.042301758575e-04 1.165225432017e-03 5.957698241264e-04 2.112623923727e-24 1.487500000000e+00
|
||||
60 5.410707042899e-04 1.170823053924e-03 6.589292956936e-04 9.154192216180e-23 1.512500000000e+00
|
||||
61 4.799177066703e-04 1.175577598780e-03 7.200822933128e-04 3.514353862126e-21 1.537500000000e+00
|
||||
62 4.221746364517e-04 1.179603706072e-03 7.778253635310e-04 1.207213751775e-19 1.562500000000e+00
|
||||
63 3.687296865687e-04 1.183003078326e-03 8.312703134136e-04 3.694071260171e-18 1.587500000000e+00
|
||||
64 3.200378094464e-04 1.185865350144e-03 8.799621905353e-04 1.035721722426e-16 1.612500000000e+00
|
||||
65 2.762284431581e-04 1.188269047043e-03 9.237715568180e-04 2.657316482822e-15 1.637500000000e+00
|
||||
66 2.371960440987e-04 1.190282583742e-03 9.628039557569e-04 6.272120668585e-14 1.662500000000e+00
|
||||
67 2.026802660674e-04 1.191965263410e-03 9.973197311050e-04 1.404108204584e-12 1.687500000000e+00
|
||||
68 1.723175379751e-04 1.193368249525e-03 1.027682402586e-03 2.970943174902e-11 1.712500000000e+00
|
||||
69 1.456986526363e-04 1.194535490349e-03 1.054300174205e-03 5.865691826211e-10 1.737500000000e+00
|
||||
70 1.223834694922e-04 1.195504582884e-03 1.077593516928e-03 1.150677987307e-08 1.762500000000e+00
|
||||
71 1.019262303182e-04 1.196307568531e-03 1.097657241061e-03 2.082643004041e-07 1.787500000000e+00
|
||||
72 8.381480436918e-05 1.196971656899e-03 1.109525476379e-03 3.329859615687e-06 1.812500000000e+00
|
||||
73 6.668225222814e-05 1.197519877322e-03 1.024937206814e-03 5.419027046984e-05 1.837500000000e+00
|
||||
74 5.053198367602e-05 1.197971659937e-03 7.350507107170e-04 2.072086527979e-04 1.862500000000e+00
|
||||
75 3.879701357378e-05 1.198343349753e-03 5.356918142764e-04 3.127555860714e-04 1.887500000000e+00
|
||||
76 3.007678322702e-05 1.198648658204e-03 4.021188008050e-04 3.839022079816e-04 1.912500000000e+00
|
||||
77 2.344463549462e-05 1.198899057198e-03 3.068522371353e-04 4.348515636834e-04 1.937500000000e+00
|
||||
78 1.834047972287e-05 1.199104120994e-03 2.366187847883e-04 4.725203677434e-04 1.962500000000e+00
|
||||
79 1.438416333564e-05 1.199271821253e-03 1.838015689026e-04 5.009071338802e-04 1.987500000000e+00
|
||||
80 1.130287552739e-05 1.199408780438e-03 1.435541337098e-04 5.225714953810e-04 2.012500000000e+00
|
||||
81 8.894854153962e-06 1.199520488471e-03 1.125953626029e-04 5.392548916213e-04 2.037500000000e+00
|
||||
82 7.008145850693e-06 1.199611487223e-03 8.861328634916e-05 5.521892839000e-04 2.062500000000e+00
|
||||
83 5.526939767786e-06 1.199685527006e-03 6.993373976925e-05 5.622696602315e-04 2.087500000000e+00
|
||||
84 4.362237388587e-06 1.199745698858e-03 5.532050326413e-05 5.701586296738e-04 2.112500000000e+00
|
||||
85 3.445231625545e-06 1.199794545991e-03 4.384740221973e-05 5.763536830775e-04 2.137500000000e+00
|
||||
86 2.722483623453e-06 1.199834157394e-03 3.481279241042e-05 5.812323619841e-04 2.162500000000e+00
|
||||
87 2.152343734104e-06 1.199866246233e-03 2.768046311988e-05 5.850835965738e-04 2.187500000000e+00
|
||||
88 1.702259901960e-06 1.199892215323e-03 2.203774543465e-05 5.881299973329e-04 2.212500000000e+00
|
||||
89 1.346733078573e-06 1.199913211686e-03 1.756522033577e-05 5.905440232939e-04 2.237500000000e+00
|
||||
90 1.065752199265e-06 1.199930171882e-03 1.401446577203e-05 5.924598910153e-04 2.262500000000e+00
|
||||
91 8.435890597541e-07 1.199943859609e-03 1.119149963090e-05 5.939824556558e-04 2.287500000000e+00
|
||||
92 6.678659094570e-07 1.199954896813e-03 8.944331672510e-06 5.951939012101e-04 2.312500000000e+00
|
||||
93 5.288312745831e-07 1.199963789378e-03 7.153523667569e-06 5.961588225299e-04 2.337500000000e+00
|
||||
94 4.187957414297e-07 1.199970948302e-03 5.724978920851e-06 5.969281126697e-04 2.362500000000e+00
|
||||
95 3.316912256301e-07 1.199976707113e-03 4.584400974209e-06 5.975419539008e-04 2.387500000000e+00
|
||||
96 2.627259549669e-07 1.199981336185e-03 3.673012861141e-06 5.980321305926e-04 2.412500000000e+00
|
||||
97 2.081138874062e-07 1.199985054463e-03 2.944235324056e-06 5.984238253949e-04 2.437500000000e+00
|
||||
98 1.648621779906e-07 1.199988039067e-03 2.361099156762e-06 5.987370193332e-04 2.462500000000e+00
|
||||
99 1.306040218668e-07 1.199990433149e-03 1.894222603771e-06 5.989875866877e-04 2.487500000000e+00
|
||||
100 1.034670378707e-07 1.199992352295e-03 1.520225735774e-06 5.991881536137e-04 2.512500000000e+00
|
||||
113
phreeqc3-examples/ex12
Normal file
113
phreeqc3-examples/ex12
Normal file
@ -0,0 +1,113 @@
|
||||
TITLE Example 12.--Advective and diffusive transport of heat and solutes.
|
||||
Two different boundary conditions at column ends.
|
||||
After diffusion temperature should equal Na-conc in mmol/l.
|
||||
SOLUTION 0 24.0 mM KNO3
|
||||
units mol/kgw
|
||||
temp 0 # Incoming solution 0C
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
K 24.e-3
|
||||
N(5) 24.e-3
|
||||
SOLUTION 1-60 0.001 mM KCl
|
||||
units mol/kgw
|
||||
temp 25 # Column is at 25C
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
K 1e-6
|
||||
Cl 1e-6
|
||||
EXCHANGE_SPECIES
|
||||
Na+ + X- = NaX
|
||||
log_k 0.0
|
||||
-gamma 4.0 0.075
|
||||
|
||||
H+ + X- = HX
|
||||
log_k -99.
|
||||
-gamma 9.0 0.0
|
||||
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
gamma 3.5 0.015
|
||||
EXCHANGE 1-60
|
||||
KX 0.048
|
||||
PRINT
|
||||
-reset false
|
||||
-selected_output false
|
||||
-status false
|
||||
SELECTED_OUTPUT
|
||||
-file ex12.sel
|
||||
-reset false
|
||||
-dist true
|
||||
-high_precision true
|
||||
-temp true
|
||||
USER_PUNCH
|
||||
-head Na_mmol K_mmol Cl_mmol
|
||||
10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
|
||||
TRANSPORT # Make column temperature 0C, displace Cl
|
||||
-cells 60
|
||||
-shifts 60
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-lengths 0.333333
|
||||
-dispersivities 0.0 # No dispersion
|
||||
-diffusion_coefficient 0.0 # No diffusion
|
||||
-thermal_diffusion 1.0 # No retardation for heat
|
||||
END
|
||||
SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
|
||||
units mol/kgw
|
||||
temp 24
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
Na 24.e-3
|
||||
Cl 24.e-3
|
||||
SOLUTION 58-60 Same as soln 0 in cell 20 at closed column end (second type boundary cond)
|
||||
units mol/kgw
|
||||
temp 24
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
Na 24.e-3
|
||||
Cl 24.e-3
|
||||
EXCHANGE 58-60
|
||||
NaX 0.048
|
||||
PRINT
|
||||
-selected_output true
|
||||
TRANSPORT # Diffuse 24C, NaCl solution from column end
|
||||
-shifts 1
|
||||
-flow_direction diffusion
|
||||
-boundary_conditions constant closed
|
||||
-thermal_diffusion 3.0 # heat is retarded equal to Na
|
||||
-diffusion_coefficient 0.3e-9 # m^2/s
|
||||
-time_step 1.0e+10 # 317 years give 19 mixes
|
||||
USER_GRAPH 1 Example 12
|
||||
-headings Na Cl Temp Analytical
|
||||
-chart_title "Diffusion of Solutes and Heat"
|
||||
-axis_titles "Distance, in meters" "Millimoles per kilogram water", "Degrees celsius"
|
||||
-axis_scale x_axis 0 20
|
||||
-axis_scale y_axis 0 25
|
||||
-axis_scale sy_axis 0 25
|
||||
-initial_solutions false
|
||||
-plot_concentration_vs x
|
||||
-start
|
||||
10 x = DIST
|
||||
20 PLOT_XY x, TOT("Na")*1000, symbol = Plus
|
||||
30 PLOT_XY x, TOT("Cl")*1000, symbol = Plus
|
||||
40 PLOT_XY x, TC, symbol = XCross, color = Magenta, symbol_size = 8, y-axis 2
|
||||
50 if (x > 10 OR SIM_TIME <= 0) THEN END
|
||||
60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
|
||||
70 READ a1, a2, a3, a4, a5, a6
|
||||
# Calculate and plot Cl analytical...
|
||||
80 z = x / (2 * SQRT(3e-10 * SIM_TIME / 1.0))
|
||||
90 GOSUB 2000
|
||||
100 PLOT_XY x, 24 * erfc, color = Blue, symbol = Circle, symbol_size = 10,\
|
||||
line_width = 0
|
||||
# Calculate and plot 3 times retarded Na and temperature analytical...
|
||||
110 z = z * SQRT(3.0)
|
||||
120 GOSUB 2000
|
||||
130 PLOT_XY x, 24 * erfc, color = Blue, symbol = Circle, symbol_size = 10,\
|
||||
line_width = 0
|
||||
140 END
|
||||
2000 REM calculate erfc...
|
||||
2050 b = 1 / (1 + a6 * z)
|
||||
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
|
||||
2080 RETURN
|
||||
-end
|
||||
END
|
||||
58
phreeqc3-examples/ex12.out
Normal file
58
phreeqc3-examples/ex12.out
Normal file
@ -0,0 +1,58 @@
|
||||
Input file: ../examples/ex12
|
||||
Output file: ex12.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 12.--Advective and diffusive transport of heat and solutes.
|
||||
Two different boundary conditions at column ends.
|
||||
After diffusion temperature should equal Na-conc in mmol/l.
|
||||
SOLUTION 0 24.0 mM KNO3
|
||||
units mol/kgw
|
||||
temp 0 # Incoming solution 0C
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
K 24.e-3
|
||||
N(5) 24.e-3
|
||||
SOLUTION 1-60 0.001 mM KCl
|
||||
units mol/kgw
|
||||
temp 25 # Column is at 25C
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
K 1e-6
|
||||
Cl 1e-6
|
||||
EXCHANGE_SPECIES
|
||||
Na+ + X- = NaX
|
||||
log_k 0.0
|
||||
gamma 4.0 0.075
|
||||
H+ + X- = HX
|
||||
log_k -99.
|
||||
gamma 9.0 0.0
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
gamma 3.5 0.015
|
||||
EXCHANGE 1-60
|
||||
KX 0.048
|
||||
PRINT
|
||||
reset false
|
||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
|
||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
|
||||
-------------------------------
|
||||
End of Run after 0.695 Seconds.
|
||||
-------------------------------
|
||||
|
||||
124
phreeqc3-examples/ex12.sel
Normal file
124
phreeqc3-examples/ex12.sel
Normal file
@ -0,0 +1,124 @@
|
||||
dist_x temp Na_mmol K_mmol Cl_mmol
|
||||
-99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||
-99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||
-99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||
0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
0.499999 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
1.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
1.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
1.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
2.16666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
2.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
3.16666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
3.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
3.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
4.16666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
4.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
4.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
5.16666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
5.49999 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
5.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
6.16666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
6.49999 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
6.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
7.16666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
7.49999 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
7.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
8.16666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
8.49999 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
8.83332 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
9.16666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
9.49999 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
9.83332 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
10.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
10.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
10.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
11.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
11.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
11.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
12.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
12.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
12.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
13.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
13.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
13.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
14.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
14.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
14.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
15.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
15.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
15.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
16.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
16.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
16.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
17.1666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
17.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
18.1666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
18.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
19.1666 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||
0.166667 2.173421535788e+01 2.173403615954e+01 2.265963837557e+00 2.269804797034e+01
|
||||
0.499999 1.732877881413e+01 1.732819001088e+01 6.671809981458e+00 2.011807085414e+01
|
||||
0.833333 1.328084086748e+01 1.327978568454e+01 1.072021430460e+01 1.760856603206e+01
|
||||
1.16667 9.764795286473e+00 9.763307030582e+00 1.423669295686e+01 1.521227157408e+01
|
||||
1.5 6.876991640216e+00 6.875215357905e+00 1.712478462910e+01 1.296595961052e+01
|
||||
1.83333 4.633455928133e+00 4.631602980051e+00 1.936839700749e+01 1.089879733964e+01
|
||||
2.16666 2.983966658034e+00 2.982242889567e+00 2.101775709912e+01 9.031344427786e+00
|
||||
2.5 1.835677067050e+00 1.834226374342e+00 2.216577361582e+01 7.375229710913e+00
|
||||
2.83333 1.078314727713e+00 1.077198297068e+00 2.292280169465e+01 5.933476222847e+00
|
||||
3.16666 6.047305557783e-01 6.039382767880e-01 2.339606171644e+01 4.701379781822e+00
|
||||
3.5 3.237709470080e-01 3.232490525611e-01 2.367675094204e+01 3.667800399955e+00
|
||||
3.83333 1.655104664086e-01 1.651896627990e-01 2.383481033299e+01 2.816701882845e+00
|
||||
4.16666 8.080257204240e-02 8.061777229689e-02 2.391938222449e+01 2.128773573946e+00
|
||||
4.5 3.768568646672e-02 3.758557520644e-02 2.396241442239e+01 1.582986272154e+00
|
||||
4.83333 1.679767756894e-02 1.674652868444e-02 2.398325346955e+01 1.157966472263e+00
|
||||
5.16666 7.158752063679e-03 7.134045500715e-03 2.399286595323e+01 8.331126368302e-01
|
||||
5.49999 2.918449214332e-03 2.907143229927e-03 2.399709285587e+01 5.894176946330e-01
|
||||
5.83333 1.138722696040e-03 1.133812460274e-03 2.399886618691e+01 4.099979928623e-01
|
||||
6.16666 4.254688736287e-04 4.234417524551e-04 2.399957655782e+01 2.803568840130e-01
|
||||
6.49999 1.523139982618e-04 1.515173752161e-04 2.399984848234e+01 1.884293356575e-01
|
||||
6.83333 5.227267557720e-05 5.197429168579e-05 2.399994802552e+01 1.244625136586e-01
|
||||
7.16666 1.720732480116e-05 1.710067686693e-05 2.399998289920e+01 8.078763518550e-02
|
||||
7.49999 5.436192373459e-06 5.399780020706e-06 2.399999460014e+01 5.153271367857e-02
|
||||
7.83333 1.649130959657e-06 1.637243353841e-06 2.399999836271e+01 3.231654723820e-02
|
||||
8.16666 4.806491381349e-07 4.769347036498e-07 2.399999952304e+01 1.995365519989e-02
|
||||
8.49999 1.346725366297e-07 1.335606226384e-07 2.399999986642e+01 1.218958904341e-02
|
||||
8.83332 3.634765898121e-08 3.602792250397e-08 2.399999996396e+01 7.477287156792e-03
|
||||
9.16666 9.688623034758e-09 9.597781456108e-09 2.399999999040e+01 4.798487471579e-03
|
||||
9.49999 3.521368975345e-09 3.486221174468e-09 2.399999999651e+01 3.529761278079e-03
|
||||
9.83332 5.266906600210e-09 5.215747970437e-09 2.399999999478e+01 3.350250042338e-03
|
||||
10.1667 1.826871464229e-08 1.810246493761e-08 2.399999998189e+01 4.187235209478e-03
|
||||
10.5 6.734356349056e-08 6.676736728795e-08 2.399999993323e+01 6.195716015130e-03
|
||||
10.8333 2.402639314420e-07 2.383343475316e-07 2.399999976165e+01 9.768664014259e-03
|
||||
11.1667 8.242843018529e-07 8.180891310040e-07 2.399999918189e+01 1.557505013667e-02
|
||||
11.5 2.716922549622e-06 2.697877300163e-06 2.399999730209e+01 2.462264894765e-02
|
||||
11.8333 8.598959192629e-06 8.542946913445e-06 2.399999145700e+01 3.834165440595e-02
|
||||
12.1667 2.611819663843e-05 2.596074280433e-05 2.399997403917e+01 5.868305693760e-02
|
||||
12.5 7.608967015818e-05 7.566701745557e-05 2.399992433285e+01 8.822247450201e-02
|
||||
12.8333 2.124941138159e-04 2.114118449108e-04 2.399978858796e+01 1.302558794738e-01
|
||||
13.1667 5.685367828663e-04 5.658959587642e-04 2.399943410375e+01 1.888688939345e-01
|
||||
13.5 1.456506511045e-03 1.450373187812e-03 2.399854962640e+01 2.689568433456e-01
|
||||
13.8333 3.570772369452e-03 3.557230846941e-03 2.399644276858e+01 3.761696764504e-01
|
||||
14.1667 8.372702446682e-03 8.344318209058e-03 2.399165568100e+01 5.167554989993e-01
|
||||
14.5 1.876668623423e-02 1.871028306249e-02 2.398128971588e+01 6.972801618698e-01
|
||||
14.8333 4.018855158439e-02 4.008246069508e-02 2.395991753791e+01 9.242091443387e-01
|
||||
15.1667 8.218587185627e-02 8.199729506133e-02 2.391800270314e+01 1.203352315083e+00
|
||||
15.5 1.604262488969e-01 1.601100284707e-01 2.383988996926e+01 1.539191520809e+00
|
||||
15.8333 2.987859018573e-01 2.982865097082e-01 2.370171348750e+01 1.934133647612e+00
|
||||
16.1667 5.307585250720e-01 5.300169112920e-01 2.346998308535e+01 2.387754908519e+00
|
||||
16.5 8.989956902916e-01 8.979611508040e-01 2.310203884529e+01 2.896121734266e+00
|
||||
16.8333 1.451582042996e+00 1.450226361448e+00 2.254977363415e+01 3.451285434102e+00
|
||||
17.1666 2.233972730862e+00 2.232300602870e+00 2.176769939235e+01 4.041047732562e+00
|
||||
17.5 3.276610346604e+00 3.274658958326e+00 2.072534103672e+01 4.649079608378e+00
|
||||
17.8333 4.580032365347e+00 4.577856581111e+00 1.942214341403e+01 5.255445898757e+00
|
||||
18.1666 6.101263069883e+00 6.098911107791e+00 1.790108888776e+01 5.837544906627e+00
|
||||
18.5 7.746550873541e+00 7.744044086572e+00 1.625595590971e+01 6.371420572385e+00
|
||||
18.8333 9.375124349924e+00 9.372456106626e+00 1.462754389062e+01 6.833351769771e+00
|
||||
19.1666 1.081616435699e+01 1.081332243662e+01 1.318667756165e+01 7.201577340318e+00
|
||||
19.5 1.189711477283e+01 1.189411416970e+01 1.210588582945e+01 7.457984760712e+00
|
||||
19.8333 1.247718192302e+01 1.247408415260e+01 1.152591584705e+01 7.589581188890e+00
|
||||
148
phreeqc3-examples/ex12a
Normal file
148
phreeqc3-examples/ex12a
Normal file
@ -0,0 +1,148 @@
|
||||
TITLE Example 12a.--Advective and diffusive transport of heat and solutes.
|
||||
Constant boundary condition at one end, closed at other.
|
||||
The problem is designed so that temperature should equal Na-conc
|
||||
(in mmol/kgw) after diffusion. Compares with analytical solution
|
||||
for 20-cell and 60-cell models.
|
||||
EXCHANGE_SPECIES
|
||||
Na+ + X- = NaX
|
||||
log_k 0.0
|
||||
-gamma 4.0 0.075
|
||||
H+ + X- = HX
|
||||
log_k -99.
|
||||
-gamma 9.0 0.0
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
-gamma 3.5 0.015
|
||||
#
|
||||
# 20-cell model, initial conditions
|
||||
#
|
||||
SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
|
||||
units mol/kgw
|
||||
temp 24
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
Na 24.e-3
|
||||
Cl 24.e-3
|
||||
SOLUTION 1-19 24.0 mM KNO3
|
||||
units mol/kgw
|
||||
temp 0 # Incoming solution 0C
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
K 24.e-3
|
||||
N(5) 24.e-3
|
||||
EXCHANGE 1-19
|
||||
KX 0.048
|
||||
SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond)
|
||||
units mol/kgw
|
||||
temp 24
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
Na 24.e-3
|
||||
Cl 24.e-3
|
||||
EXCHANGE 20
|
||||
NaX 0.048
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
COPY solution 20 58-60 # for 60-cell model
|
||||
COPY exchange 20 58-60 # for 60-cell model
|
||||
END
|
||||
#
|
||||
# 20-cell model, transport
|
||||
#
|
||||
TRANSPORT # Diffuse 24C, NaCl solution from column ends
|
||||
-cells 20
|
||||
-shifts 1
|
||||
-flow_direction diffusion
|
||||
-boundary_conditions constant closed
|
||||
-lengths 1.0
|
||||
-thermal_diffusion 3.0 # Heat is retarded equal to Na
|
||||
-dispersivities 0.0 # No dispersion
|
||||
-diffusion_coefficient 0.3e-9 # m^2/s
|
||||
-time_step 1.0e+10 # 317 years, 19 substeps will be used
|
||||
SELECTED_OUTPUT
|
||||
-file ex12a.sel
|
||||
-high_precision true
|
||||
-reset false
|
||||
-distance true
|
||||
-temperature true
|
||||
USER_PUNCH
|
||||
-head Na_mmol K_mmol Cl_mmol error_Cl error_Na
|
||||
10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
|
||||
#
|
||||
# Calculate deviation from analytical solution for Cl and Na
|
||||
#
|
||||
20 x = DIST
|
||||
30 if (x > 8.5 OR SIM_TIME <= 0) THEN END
|
||||
40 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END
|
||||
50 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
|
||||
60 READ a1, a2, a3, a4, a5, a6
|
||||
70 REM calculate error in Cl
|
||||
80 z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0))
|
||||
90 GOSUB 2000 # erfc(z)...
|
||||
100 erfc_Cl = erfc
|
||||
110 REM calculate error in Na, 3 times retarded
|
||||
120 z = z * SQRT(3.0)
|
||||
130 GOSUB 2000 # erfc(z)...
|
||||
140 erfc_Na = erfc
|
||||
150 REM punch results
|
||||
160 error_Cl = 0.024 * erfc_Cl - TOT("Cl")
|
||||
170 error_Na = 0.024 * erfc_Na - TOT("Na")
|
||||
180 PUNCH error_Cl, error_Na
|
||||
190 REM store results
|
||||
200 j = x - 0.5
|
||||
210 PUT(error_Cl, SIM_NO, j, 1)
|
||||
220 PUT(error_Na, SIM_NO, j, 2)
|
||||
500 END
|
||||
2000 REM calculate erfc...
|
||||
2050 b = 1 / (1 + a6 * z)
|
||||
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
|
||||
2080 RETURN
|
||||
|
||||
END
|
||||
#
|
||||
# 60-cell model, initial conditions, when not copied from 20-cell model
|
||||
#
|
||||
SELECTED_OUTPUT
|
||||
-active false # See also PRINT; selected_output false
|
||||
SOLUTION 1-57 24.0 mM KNO3
|
||||
units mol/kgw
|
||||
temp 0 # Incoming solution 0C
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
K 24.e-3
|
||||
N(5) 24.e-3
|
||||
EXCHANGE 1-57
|
||||
KX 0.048
|
||||
END
|
||||
#
|
||||
# 60-cell model, transport
|
||||
#
|
||||
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
|
||||
-cells 60
|
||||
-lengths 0.33333333333333333
|
||||
-punch_cells 1-60
|
||||
SELECTED_OUTPUT
|
||||
-active true # See also PRINT; selected_output false
|
||||
END
|
||||
#
|
||||
# Print comparison with analytical solution for
|
||||
# Cl and Na in 20-cell and 60-cell models
|
||||
#
|
||||
SOLUTION # Initial solution calculation for pure water
|
||||
# A calculation is needed to invoke USER_PRINT
|
||||
PRINT
|
||||
-reset false # Initial solution calculation not printed
|
||||
-echo_input true
|
||||
-user_print true
|
||||
-high_precision false # formerly USER_PRINT precision controlled by SELECTED_OUTPUT
|
||||
USER_PRINT
|
||||
10 PRINT " Error in Cl concentration Error in Na concentration"
|
||||
20 PRINT " ------------------------- -------------------------"
|
||||
30 PRINT " Distance 20-cell 60-cell 20-cell 60-cell"
|
||||
40 PRINT " "
|
||||
50 FOR j = 0 TO 8
|
||||
60 PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2)
|
||||
70 NEXT j
|
||||
END
|
||||
170
phreeqc3-examples/ex12a.out
Normal file
170
phreeqc3-examples/ex12a.out
Normal file
@ -0,0 +1,170 @@
|
||||
Input file: ../examples/ex12a
|
||||
Output file: ex12a.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 12a.--Advective and diffusive transport of heat and solutes.
|
||||
Constant boundary condition at one end, closed at other.
|
||||
The problem is designed so that temperature should equal Na-conc
|
||||
(in mmol/kgw) after diffusion. Compares with analytical solution
|
||||
for 20-cell and 60-cell models.
|
||||
EXCHANGE_SPECIES
|
||||
Na+ + X- = NaX
|
||||
log_k 0.0
|
||||
gamma 4.0 0.075
|
||||
H+ + X- = HX
|
||||
log_k -99.
|
||||
gamma 9.0 0.0
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
gamma 3.5 0.015
|
||||
SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
|
||||
units mol/kgw
|
||||
temp 24
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
Na 24.e-3
|
||||
Cl 24.e-3
|
||||
SOLUTION 1-19 24.0 mM KNO3
|
||||
units mol/kgw
|
||||
temp 0 # Incoming solution 0C
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
K 24.e-3
|
||||
N(5) 24.e-3
|
||||
EXCHANGE 1-19
|
||||
KX 0.048
|
||||
SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond)
|
||||
units mol/kgw
|
||||
temp 24
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
Na 24.e-3
|
||||
Cl 24.e-3
|
||||
EXCHANGE 20
|
||||
NaX 0.048
|
||||
PRINT
|
||||
reset false
|
||||
status false
|
||||
COPY solution 20 58-60 # for 60-cell model
|
||||
COPY exchange 20 58-60 # for 60-cell model
|
||||
END
|
||||
TRANSPORT # Diffuse 24C, NaCl solution from column ends
|
||||
cells 20
|
||||
shifts 1
|
||||
flow_direction diffusion
|
||||
boundary_conditions constant closed
|
||||
lengths 1.0
|
||||
thermal_diffusion 3.0 # Heat is retarded equal to Na
|
||||
dispersivities 0.0 # No dispersion
|
||||
diffusion_coefficient 0.3e-9 # m^2/s
|
||||
time_step 1.0e+10 # 317 years, 19 substeps will be used
|
||||
SELECTED_OUTPUT
|
||||
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.
|
||||
file ex12a.sel
|
||||
high_precision true
|
||||
reset false
|
||||
distance true
|
||||
temperature true
|
||||
USER_PUNCH
|
||||
heading Na_mmol K_mmol Cl_mmol error_Cl error_Na
|
||||
10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
|
||||
20 x = DIST
|
||||
30 if (x > 8.5 OR SIM_TIME <= 0) THEN END
|
||||
40 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END
|
||||
50 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
|
||||
60 READ a1, a2, a3, a4, a5, a6
|
||||
70 REM calculate error in Cl
|
||||
80 z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0))
|
||||
90 GOSUB 2000 # erfc(z)...
|
||||
100 erfc_Cl = erfc
|
||||
110 REM calculate error in Na, 3 times retarded
|
||||
120 z = z * SQRT(3.0)
|
||||
130 GOSUB 2000 # erfc(z)...
|
||||
140 erfc_Na = erfc
|
||||
150 REM punch results
|
||||
160 error_Cl = 0.024 * erfc_Cl - TOT("Cl")
|
||||
170 error_Na = 0.024 * erfc_Na - TOT("Na")
|
||||
180 PUNCH error_Cl, error_Na
|
||||
190 REM store results
|
||||
200 j = x - 0.5
|
||||
210 PUT(error_Cl, SIM_NO, j, 1)
|
||||
220 PUT(error_Na, SIM_NO, j, 2)
|
||||
500 END
|
||||
2000 REM calculate erfc...
|
||||
2050 b = 1 / (1 + a6 * z)
|
||||
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
|
||||
2080 RETURN
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
active false # See also PRINT; selected_output false
|
||||
SOLUTION 1-57 24.0 mM KNO3
|
||||
units mol/kgw
|
||||
temp 0 # Incoming solution 0C
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
K 24.e-3
|
||||
N(5) 24.e-3
|
||||
EXCHANGE 1-57
|
||||
KX 0.048
|
||||
END
|
||||
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
|
||||
cells 60
|
||||
lengths 0.33333333333333333
|
||||
punch_cells 1-60
|
||||
SELECTED_OUTPUT
|
||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
|
||||
WARNING: No dispersivities were read; disp = 0 assumed.
|
||||
active true # See also PRINT; selected_output false
|
||||
END
|
||||
SOLUTION # Initial solution calculation for pure water
|
||||
PRINT
|
||||
reset false # Initial solution calculation not printed
|
||||
user_print true
|
||||
high_precision false # formerly USER_PRINT precision controlled by SELECTED_OUTPUT
|
||||
USER_PRINT
|
||||
10 PRINT " Error in Cl concentration Error in Na concentration"
|
||||
20 PRINT " ------------------------- -------------------------"
|
||||
30 PRINT " Distance 20-cell 60-cell 20-cell 60-cell"
|
||||
40 PRINT " "
|
||||
50 FOR j = 0 TO 8
|
||||
60 PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2)
|
||||
70 NEXT j
|
||||
END
|
||||
----------------------------------User print-----------------------------------
|
||||
|
||||
Error in Cl concentration Error in Na concentration
|
||||
------------------------- -------------------------
|
||||
Distance 20-cell 60-cell 20-cell 60-cell
|
||||
|
||||
5.0000e-01 4.3817e-06 9.0009e-08 5.0683e-04 3.9986e-05
|
||||
1.5000e+00 1.7304e-05 1.0407e-06 5.1271e-04 5.7063e-05
|
||||
2.5000e+00 3.5613e-05 3.2028e-06 9.1860e-05 1.6175e-05
|
||||
3.5000e+00 4.9599e-05 5.2170e-06 -3.6825e-05 -3.3665e-06
|
||||
4.5000e+00 5.0063e-05 5.6393e-06 -1.9684e-05 -2.4769e-06
|
||||
5.5000e+00 3.8208e-05 4.4560e-06 -4.0513e-06 -4.9123e-07
|
||||
6.5000e+00 2.2627e-05 2.6979e-06 -4.8731e-07 -4.8141e-08
|
||||
7.5000e+00 1.0547e-05 1.2626e-06 -3.9008e-08 -2.6645e-09
|
||||
8.5000e+00 3.8231e-06 2.9867e-07 -2.2212e-09 -8.8983e-11
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.619 Seconds.
|
||||
-------------------------------
|
||||
|
||||
162
phreeqc3-examples/ex12a.sel
Normal file
162
phreeqc3-examples/ex12a.sel
Normal file
@ -0,0 +1,162 @@
|
||||
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
|
||||
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
3.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
4.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
5.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
6.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
7.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
8.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
9.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
10.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
11.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
12.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
13.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
14.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
15.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
16.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
||||
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||
0.5 1.686181418415e+01 1.686133609178e+01 7.138663899864e+00 2.011377529321e+01 4.381717835986e-06 5.068336357331e-04
|
||||
1.5 6.421492325960e+00 6.419558988183e+00 1.758044099843e+01 1.294968671941e+01 1.730376475377e-05 5.127073405375e-04
|
||||
2.5 1.759908541854e+00 1.758534659754e+00 2.224146533045e+01 7.342808261289e+00 3.561257293184e-05 9.186006161569e-05
|
||||
3.5 3.571924631562e-01 3.567054178249e-01 2.364329457694e+01 3.623408283677e+00 4.959925524361e-05 -3.682506955192e-05
|
||||
4.5 5.490209781371e-02 5.479279662390e-02 2.394520720114e+01 1.538555967128e+00 5.006313596799e-05 -1.968447681390e-05
|
||||
5.5 6.484238380348e-03 6.467124486967e-03 2.399353287476e+01 5.556625533108e-01 3.820767165765e-05 -4.051252484583e-06
|
||||
6.5 5.926340095484e-04 5.906785140003e-04 2.399940932133e+01 1.684990632467e-01 2.262672987214e-05 -4.873052767750e-07
|
||||
7.5 4.190926756604e-05 4.174299654809e-05 2.399995825704e+01 4.224784404202e-02 1.054699173426e-05 -3.900783491533e-08
|
||||
8.5 2.276345750780e-06 2.265781717003e-06 2.399999773430e+01 8.664946370890e-03 3.823149392512e-06 -2.221207693054e-09
|
||||
9.5 1.396593677778e-07 1.389123928270e-07 2.399999986118e+01 2.055609847092e-03
|
||||
10.5 1.138869021831e-06 1.133447609647e-06 2.399999886664e+01 4.374443607422e-03
|
||||
11.5 2.090811414205e-05 2.082226931291e-05 2.399997917780e+01 2.044715368546e-02
|
||||
12.5 2.951795282278e-04 2.941575641991e-04 2.399970584241e+01 7.995922685932e-02
|
||||
13.5 3.221164570742e-03 3.212049565180e-03 2.399678795014e+01 2.567109777338e-01
|
||||
14.5 2.715473190226e-02 2.709461903664e-02 2.397290538002e+01 6.850286499837e-01
|
||||
15.5 1.753541123879e-01 1.750694114102e-01 2.382493058642e+01 1.533872870595e+00
|
||||
16.5 8.525032220200e-01 8.515834471021e-01 2.314841654903e+01 2.902126148036e+00
|
||||
17.5 3.032149931402e+00 3.030261194913e+00 2.096973880001e+01 4.663139220088e+00
|
||||
18.5 7.550952821146e+00 7.548456392614e+00 1.645154360353e+01 6.385483516912e+00
|
||||
19.5 1.235834674495e+01 1.235529368930e+01 1.164470631042e+01 7.468268986450e+00
|
||||
0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
1.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
1.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
1.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
2.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
2.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
3.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
3.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
3.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
4.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
4.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
4.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
5.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
5.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
5.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
6.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
6.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
6.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
7.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
7.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
7.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
8.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
8.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
8.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
9.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
9.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
9.83333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
10.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
10.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
10.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
11.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
11.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
11.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
12.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
12.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
12.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
13.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
13.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
13.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
14.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
14.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
14.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
15.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
15.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
15.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
16.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
16.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
16.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
17.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
17.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
18.1667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
18.8333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||
0.166667 2.173421305916e+01 2.173403386064e+01 2.265966136455e+00 2.269804666232e+01
|
||||
0.5 1.732877230198e+01 1.732818349807e+01 6.671816494274e+00 2.011806700220e+01 9.000883903140e-08 3.998622944698e-05
|
||||
0.833333 1.328083118787e+01 1.327977600374e+01 1.072022398540e+01 1.760855984597e+01
|
||||
1.16667 9.764783869793e+00 9.763295612550e+00 1.423670437489e+01 1.521226338239e+01
|
||||
1.5 6.876979954453e+00 6.875203671268e+00 1.712479631574e+01 1.296594983171e+01 1.040652460309e-06 5.706265745225e-05
|
||||
1.83333 4.633445178532e+00 4.631592230621e+00 1.936840775692e+01 1.089878644682e+01
|
||||
2.16667 2.983957613764e+00 2.982233846709e+00 2.101776614198e+01 9.031332911156e+00
|
||||
2.5 1.835670035272e+00 1.834219344978e+00 2.216578064518e+01 7.375218041926e+00 3.202792295669e-06 1.617537639093e-05
|
||||
2.83333 1.078309641703e+00 1.077193213976e+00 2.292280677774e+01 5.933464823770e+00
|
||||
3.16667 6.047271172834e-01 6.039348411878e-01 2.339606515204e+01 4.701369003158e+00
|
||||
3.5 3.237687663205e-01 3.232468743662e-01 2.367675312023e+01 3.667790507030e+00 5.217031890564e-06 -3.366526093211e-06
|
||||
3.83333 1.655091653734e-01 1.651883636801e-01 2.383481163211e+01 2.816693051605e+00
|
||||
4.16667 8.080184009388e-02 8.061704168636e-02 2.391938295510e+01 2.128765894912e+00
|
||||
4.5 3.768529738011e-02 3.758518697799e-02 2.396241481061e+01 1.582979760725e+00 5.639342371778e-06 -2.476867167992e-06
|
||||
4.83333 1.679748179371e-02 1.674633341890e-02 2.398325366481e+01 1.157961083143e+00
|
||||
5.16667 7.158658672534e-03 7.133952391592e-03 2.399286604633e+01 8.331082803358e-01
|
||||
5.5 2.918406916536e-03 2.907101078191e-03 2.399709289802e+01 5.894142528792e-01 4.455972089243e-06 -4.912290758068e-07
|
||||
5.83333 1.138704483513e-03 1.133794318814e-03 2.399886620505e+01 4.099953343115e-01
|
||||
6.16667 4.254614091982e-04 4.234343206106e-04 2.399957656525e+01 2.803548753978e-01
|
||||
6.5 1.523110828883e-04 1.515144739596e-04 2.399984848524e+01 1.884278508359e-01 2.697942282987e-06 -4.814123673435e-08
|
||||
6.83333 5.227158933236e-05 5.197321123209e-05 2.399994802660e+01 1.244614394111e-01
|
||||
7.16667 1.720693831522e-05 1.710029263492e-05 2.399998289958e+01 8.078687428985e-02
|
||||
7.5 5.436060934909e-06 5.399649415859e-06 2.399999460027e+01 5.153218579106e-02 1.262649985228e-06 -2.664487783102e-09
|
||||
7.83333 1.649088195275e-06 1.637200882983e-06 2.399999836275e+01 3.231618817632e-02
|
||||
8.16667 4.806358157844e-07 4.769214798001e-07 2.399999952305e+01 1.995341519605e-02
|
||||
8.5 1.346685590700e-07 1.335566766303e-07 2.399999986642e+01 1.218943044883e-02 2.986653145740e-07 -8.898265268152e-11
|
||||
8.83333 3.634651793240e-08 3.602679113519e-08 2.399999996396e+01 7.477181955867e-03
|
||||
9.16667 9.688299803978e-09 9.597461159179e-09 2.399999999040e+01 4.798414843919e-03
|
||||
9.5 3.521245209155e-09 3.486098607328e-09 2.399999999651e+01 3.529705336617e-03
|
||||
9.83333 5.266729325119e-09 5.215572366246e-09 2.399999999478e+01 3.350197792357e-03
|
||||
10.1667 1.826814042878e-08 1.810189577515e-08 2.399999998189e+01 4.187174719459e-03
|
||||
10.5 6.734157441183e-08 6.676539459846e-08 2.399999993322e+01 6.195634766519e-03
|
||||
10.8333 2.402572726136e-07 2.383277400047e-07 2.399999976166e+01 9.768547401637e-03
|
||||
11.1667 8.242629300769e-07 8.180679126515e-07 2.399999918191e+01 1.557488011882e-02
|
||||
11.5 2.716856871595e-06 2.697812059715e-06 2.399999730215e+01 2.462240289906e-02
|
||||
11.8333 8.598766106045e-06 8.542755015490e-06 2.399999145719e+01 3.834130428025e-02
|
||||
12.1667 2.611765408526e-05 2.596020332196e-05 2.399997403971e+01 5.868256892109e-02
|
||||
12.5 7.608821445992e-05 7.566556929096e-05 2.399992433429e+01 8.822180939210e-02
|
||||
12.8333 2.124903882618e-04 2.114081368778e-04 2.399978859166e+01 1.302549940497e-01
|
||||
13.1667 5.685276979853e-04 5.658869124388e-04 2.399943411280e+01 1.888677435760e-01
|
||||
13.5 1.456485427866e-03 1.450352184734e-03 2.399854964740e+01 2.689553860820e-01
|
||||
13.8333 3.570725867122e-03 3.557184501335e-03 2.399644281492e+01 3.761678784768e-01
|
||||
14.1667 8.372605102191e-03 8.344221152514e-03 2.399165577806e+01 5.167533414733e-01
|
||||
14.5 1.876649314861e-02 1.871009047197e-02 2.398128990847e+01 6.972776485204e-01
|
||||
14.8333 4.018818934234e-02 4.008209924639e-02 2.395991789936e+01 9.242063091065e-01
|
||||
15.1667 8.218523044497e-02 8.199665482891e-02 2.391800334337e+01 1.203349228727e+00
|
||||
15.5 1.604251797020e-01 1.601089608901e-01 2.383989103684e+01 1.539188295218e+00
|
||||
15.8333 2.987842293055e-01 2.982848391773e-01 2.370171515802e+01 1.934130436525e+00
|
||||
16.1667 5.307560799548e-01 5.300144684649e-01 2.346998552818e+01 2.387751903539e+00
|
||||
16.5 8.989923689458e-01 8.979578317768e-01 2.310204216431e+01 2.896119155486e+00
|
||||
16.8333 1.451577886835e+00 1.450222207351e+00 2.254977778824e+01 3.451283515303e+00
|
||||
17.1667 2.233968006579e+00 2.232295880171e+00 2.176770411505e+01 4.041046701772e+00
|
||||
17.5 3.276605594066e+00 3.274654206819e+00 2.072534578822e+01 4.649079665430e+00
|
||||
17.8333 4.580028376255e+00 4.577852592589e+00 1.942214740255e+01 5.255447192243e+00
|
||||
18.1667 6.101260773083e+00 6.098908811265e+00 1.790109118429e+01 5.837547513121e+00
|
||||
18.5 7.746551133352e+00 7.744044346449e+00 1.625595564983e+01 6.371424480908e+00
|
||||
18.8333 9.375127722697e+00 9.372459479182e+00 1.462754051806e+01 6.833356874076e+00
|
||||
19.1667 1.081617088116e+01 1.081332896012e+01 1.318667103815e+01 7.201583440737e+00
|
||||
19.5 1.189712387179e+01 1.189412326747e+01 1.210587673168e+01 7.457991576091e+00
|
||||
19.8333 1.247719247117e+01 1.247409469918e+01 1.152590530046e+01 7.589588377779e+00
|
||||
-99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
||||
72
phreeqc3-examples/ex13a
Normal file
72
phreeqc3-examples/ex13a
Normal file
@ -0,0 +1,72 @@
|
||||
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
|
||||
# charge imbalance is no problem ...
|
||||
END
|
||||
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
|
||||
-equil 1
|
||||
X 1.e-3
|
||||
END
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
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 6.8e-6 0.3 0.1
|
||||
# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
|
||||
END
|
||||
SOLUTION 0 # Original solution with KNO3 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 ex13a.sel
|
||||
-reset false
|
||||
-solution
|
||||
-distance true
|
||||
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 13A
|
||||
-headings Distance Na Cl
|
||||
-chart_title "Dual Porosity, First-Order Exchange with Implicit 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
|
||||
342
phreeqc3-examples/ex13a.out
Normal file
342
phreeqc3-examples/ex13a.out
Normal file
@ -0,0 +1,342 @@
|
||||
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 (µS/cm, 25°C) = 191
|
||||
Density (g/cm³) = 0.99712
|
||||
Volume (L) = 1.00302
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.500e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.549e-09
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
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 mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10
|
||||
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00
|
||||
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
|
||||
Cl 1.000e-03
|
||||
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
|
||||
Na 1.000e-03
|
||||
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47
|
||||
NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0)
|
||||
O(0) 5.110e-04
|
||||
O2 2.555e-04 2.556e-04 -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
|
||||
|
||||
**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 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-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 (µS/cm, 25°C) = 140
|
||||
Density (g/cm³) = 0.99711
|
||||
Volume (L) = 1.00301
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.000e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.450e-09
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = -1.450e-09
|
||||
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 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
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
||||
K 1.000e-03
|
||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
||||
O(0) 5.111e-04
|
||||
O2 2.555e-04 2.556e-04 -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
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
-------------------------------------------------------
|
||||
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 5.034e-63 5.034e-63 5.034e-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 (µS/cm, 25°C) = 140
|
||||
Density (g/cm³) = 0.99711
|
||||
Volume (L) = 1.00301
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.000e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.450e-09
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = -1.450e-09
|
||||
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 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
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
||||
K 1.000e-03
|
||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96
|
||||
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
|
||||
N(0) 1.351e-19
|
||||
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
|
||||
N(3) 2.120e-16
|
||||
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
||||
O(0) 5.111e-04
|
||||
O2 2.555e-04 2.556e-04 -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
|
||||
|
||||
**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
|
||||
reset false
|
||||
status false
|
||||
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 6.8e-6 0.3 0.1
|
||||
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 with KNO3 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 ex13a.sel
|
||||
reset false
|
||||
solution
|
||||
distance true
|
||||
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 13A
|
||||
-headings Distance Na Cl
|
||||
-chart_title "Dual Porosity, First-Order Exchange with Implicit 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 0.107 Seconds.
|
||||
-------------------------------
|
||||
|
||||
67
phreeqc3-examples/ex13a.sel
Normal file
67
phreeqc3-examples/ex13a.sel
Normal file
@ -0,0 +1,67 @@
|
||||
soln dist_x Cl_mmol Na_mmol
|
||||
1 0.05 9.6495e-01 8.8504e-01
|
||||
2 0.15 9.1812e-01 6.9360e-01
|
||||
3 0.25 8.4451e-01 4.3288e-01
|
||||
4 0.35 7.1652e-01 1.9734e-01
|
||||
5 0.45 4.9952e-01 6.0705e-02
|
||||
6 0.55 2.4048e-01 1.1785e-02
|
||||
7 0.65 7.2812e-02 1.4039e-03
|
||||
8 0.75 1.3132e-02 9.9324e-05
|
||||
9 0.85 1.2882e-03 3.8318e-06
|
||||
10 0.95 5.2940e-05 6.2140e-08
|
||||
11 1.05 0.0000e+00 0.0000e+00
|
||||
12 1.15 0.0000e+00 0.0000e+00
|
||||
13 1.25 0.0000e+00 0.0000e+00
|
||||
14 1.35 0.0000e+00 0.0000e+00
|
||||
15 1.45 0.0000e+00 0.0000e+00
|
||||
16 1.55 0.0000e+00 0.0000e+00
|
||||
17 1.65 0.0000e+00 0.0000e+00
|
||||
18 1.75 0.0000e+00 0.0000e+00
|
||||
19 1.85 0.0000e+00 0.0000e+00
|
||||
20 1.95 0.0000e+00 0.0000e+00
|
||||
1 0.05 7.5889e-03 2.0250e-02
|
||||
2 0.15 1.7993e-02 5.0943e-02
|
||||
3 0.25 3.3135e-02 1.0209e-01
|
||||
4 0.35 5.3591e-02 1.7480e-01
|
||||
5 0.45 8.0158e-02 2.5484e-01
|
||||
6 0.55 1.1396e-01 3.1308e-01
|
||||
7 0.65 1.5767e-01 3.2277e-01
|
||||
8 0.75 2.1666e-01 2.7968e-01
|
||||
9 0.85 2.9573e-01 2.0468e-01
|
||||
10 0.95 3.8769e-01 1.2726e-01
|
||||
11 1.05 4.6467e-01 6.7581e-02
|
||||
12 1.15 4.9243e-01 3.0745e-02
|
||||
13 1.25 4.5811e-01 1.1988e-02
|
||||
14 1.35 3.7620e-01 3.9981e-03
|
||||
15 1.45 2.7323e-01 1.1366e-03
|
||||
16 1.55 1.7416e-01 2.7440e-04
|
||||
17 1.65 9.6074e-02 5.6038e-05
|
||||
18 1.75 4.5211e-02 9.6477e-06
|
||||
19 1.85 1.7934e-02 1.3954e-06
|
||||
20 1.95 6.4869e-03 1.7678e-07
|
||||
0 -99 1.0001e+00 1.0001e+00
|
||||
1 -99 0.0000e+00 0.0000e+00
|
||||
1 -99 0.0000e+00 0.0000e+00
|
||||
1 -99 0.0000e+00 0.0000e+00
|
||||
1 -99 0.0000e+00 0.0000e+00
|
||||
1 0.05 0.0000e+00 0.0000e+00
|
||||
2 0.15 0.0000e+00 0.0000e+00
|
||||
3 0.25 0.0000e+00 0.0000e+00
|
||||
4 0.35 0.0000e+00 0.0000e+00
|
||||
5 0.45 0.0000e+00 0.0000e+00
|
||||
6 0.55 0.0000e+00 0.0000e+00
|
||||
7 0.65 0.0000e+00 0.0000e+00
|
||||
8 0.75 0.0000e+00 0.0000e+00
|
||||
9 0.85 0.0000e+00 0.0000e+00
|
||||
10 0.95 0.0000e+00 0.0000e+00
|
||||
11 1.05 0.0000e+00 0.0000e+00
|
||||
12 1.15 0.0000e+00 0.0000e+00
|
||||
13 1.25 0.0000e+00 0.0000e+00
|
||||
14 1.35 0.0000e+00 0.0000e+00
|
||||
15 1.45 0.0000e+00 0.0000e+00
|
||||
16 1.55 0.0000e+00 0.0000e+00
|
||||
17 1.65 0.0000e+00 0.0000e+00
|
||||
18 1.75 0.0000e+00 0.0000e+00
|
||||
19 1.85 0.0000e+00 0.0000e+00
|
||||
20 1.95 0.0000e+00 0.0000e+00
|
||||
0 -99 0.0000e+00 0.0000e+00
|
||||
262
phreeqc3-examples/ex13ac
Normal file
262
phreeqc3-examples/ex13ac
Normal file
@ -0,0 +1,262 @@
|
||||
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
|
||||
# charge imbalance is no problem ...
|
||||
END
|
||||
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
|
||||
-equil 1
|
||||
X 1.e-3
|
||||
END
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
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 6.8e-6 0.3 0.1
|
||||
# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
|
||||
END
|
||||
SOLUTION 0 # Original solution with KNO3 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 ex13a.sel
|
||||
-reset false
|
||||
-solution
|
||||
-distance true
|
||||
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 Examples 13A and 13C
|
||||
-headings 1st_Order Na Cl
|
||||
-chart_title "Dual Porosity, First Order and Finite Difference Approximations"
|
||||
-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 plot_xy -1, -1, line_width = 0, symbol_size = 0
|
||||
20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Square
|
||||
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
|
||||
-end
|
||||
END
|
||||
PRINT; -user_graph false
|
||||
TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
||||
5 layer stagnant zone with finite differences.
|
||||
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
|
||||
# charge imbalance is no problem ...
|
||||
END
|
||||
SOLUTION 1-121
|
||||
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 1-121
|
||||
-equilibrate 1
|
||||
X 1.e-3
|
||||
END
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
MIX 1; 1 0.90712; 22 0.09288
|
||||
MIX 22; 1 0.57098; 22 0.21656; 42 0.21246
|
||||
MIX 42; 22 0.35027; 42 0.45270; 62 0.19703
|
||||
MIX 62; 42 0.38368; 62 0.44579; 82 0.17053
|
||||
MIX 82; 62 0.46286; 82 0.42143; 102 0.11571
|
||||
MIX 102; 82 0.81000; 102 0.19000
|
||||
MIX 2; 2 0.90712; 23 0.09288
|
||||
MIX 23; 2 0.57098; 23 0.21656; 43 0.21246
|
||||
MIX 43; 23 0.35027; 43 0.45270; 63 0.19703
|
||||
MIX 63; 43 0.38368; 63 0.44579; 83 0.17053
|
||||
MIX 83; 63 0.46286; 83 0.42143; 103 0.11571
|
||||
MIX 103; 83 0.81000; 103 0.19000
|
||||
MIX 3; 3 0.90712; 24 0.09288
|
||||
MIX 24; 3 0.57098; 24 0.21656; 44 0.21246
|
||||
MIX 44; 24 0.35027; 44 0.45270; 64 0.19703
|
||||
MIX 64; 44 0.38368; 64 0.44579; 84 0.17053
|
||||
MIX 84; 64 0.46286; 84 0.42143; 104 0.11571
|
||||
MIX 104; 84 0.81000; 104 0.19000
|
||||
MIX 4; 4 0.90712; 25 0.09288
|
||||
MIX 25; 4 0.57098; 25 0.21656; 45 0.21246
|
||||
MIX 45; 25 0.35027; 45 0.45270; 65 0.19703
|
||||
MIX 65; 45 0.38368; 65 0.44579; 85 0.17053
|
||||
MIX 85; 65 0.46286; 85 0.42143; 105 0.11571
|
||||
MIX 105; 85 0.81000; 105 0.19000
|
||||
MIX 5; 5 0.90712; 26 0.09288
|
||||
MIX 26; 5 0.57098; 26 0.21656; 46 0.21246
|
||||
MIX 46; 26 0.35027; 46 0.45270; 66 0.19703
|
||||
MIX 66; 46 0.38368; 66 0.44579; 86 0.17053
|
||||
MIX 86; 66 0.46286; 86 0.42143; 106 0.11571
|
||||
MIX 106; 86 0.81000; 106 0.19000
|
||||
MIX 6; 6 0.90712; 27 0.09288
|
||||
MIX 27; 6 0.57098; 27 0.21656; 47 0.21246
|
||||
MIX 47; 27 0.35027; 47 0.45270; 67 0.19703
|
||||
MIX 67; 47 0.38368; 67 0.44579; 87 0.17053
|
||||
MIX 87; 67 0.46286; 87 0.42143; 107 0.11571
|
||||
MIX 107; 87 0.81000; 107 0.19000
|
||||
MIX 7; 7 0.90712; 28 0.09288
|
||||
MIX 28; 7 0.57098; 28 0.21656; 48 0.21246
|
||||
MIX 48; 28 0.35027; 48 0.45270; 68 0.19703
|
||||
MIX 68; 48 0.38368; 68 0.44579; 88 0.17053
|
||||
MIX 88; 68 0.46286; 88 0.42143; 108 0.11571
|
||||
MIX 108; 88 0.81000; 108 0.19000
|
||||
MIX 8; 8 0.90712; 29 0.09288
|
||||
MIX 29; 8 0.57098; 29 0.21656; 49 0.21246
|
||||
MIX 49; 29 0.35027; 49 0.45270; 69 0.19703
|
||||
MIX 69; 49 0.38368; 69 0.44579; 89 0.17053
|
||||
MIX 89; 69 0.46286; 89 0.42143; 109 0.11571
|
||||
MIX 109; 89 0.81000; 109 0.19000
|
||||
MIX 9; 9 0.90712; 30 0.09288
|
||||
MIX 30; 9 0.57098; 30 0.21656; 50 0.21246
|
||||
MIX 50; 30 0.35027; 50 0.45270; 70 0.19703
|
||||
MIX 70; 50 0.38368; 70 0.44579; 90 0.17053
|
||||
MIX 90; 70 0.46286; 90 0.42143; 110 0.11571
|
||||
MIX 110; 90 0.81000; 110 0.19000
|
||||
MIX 10; 10 0.90712; 31 0.09288
|
||||
MIX 31; 10 0.57098; 31 0.21656; 51 0.21246
|
||||
MIX 51; 31 0.35027; 51 0.45270; 71 0.19703
|
||||
MIX 71; 51 0.38368; 71 0.44579; 91 0.17053
|
||||
MIX 91; 71 0.46286; 91 0.42143; 111 0.11571
|
||||
MIX 111; 91 0.81000; 111 0.19000
|
||||
MIX 11; 11 0.90712; 32 0.09288
|
||||
MIX 32; 11 0.57098; 32 0.21656; 52 0.21246
|
||||
MIX 52; 32 0.35027; 52 0.45270; 72 0.19703
|
||||
MIX 72; 52 0.38368; 72 0.44579; 92 0.17053
|
||||
MIX 92; 72 0.46286; 92 0.42143; 112 0.11571
|
||||
MIX 112; 92 0.81000; 112 0.19000
|
||||
MIX 12; 12 0.90712; 33 0.09288
|
||||
MIX 33; 12 0.57098; 33 0.21656; 53 0.21246
|
||||
MIX 53; 33 0.35027; 53 0.45270; 73 0.19703
|
||||
MIX 73; 53 0.38368; 73 0.44579; 93 0.17053
|
||||
MIX 93; 73 0.46286; 93 0.42143; 113 0.11571
|
||||
MIX 113; 93 0.81000; 113 0.19000
|
||||
MIX 13; 13 0.90712; 34 0.09288
|
||||
MIX 34; 13 0.57098; 34 0.21656; 54 0.21246
|
||||
MIX 54; 34 0.35027; 54 0.45270; 74 0.19703
|
||||
MIX 74; 54 0.38368; 74 0.44579; 94 0.17053
|
||||
MIX 94; 74 0.46286; 94 0.42143; 114 0.11571
|
||||
MIX 114; 94 0.81000; 114 0.19000
|
||||
MIX 14; 14 0.90712; 35 0.09288
|
||||
MIX 35; 14 0.57098; 35 0.21656; 55 0.21246
|
||||
MIX 55; 35 0.35027; 55 0.45270; 75 0.19703
|
||||
MIX 75; 55 0.38368; 75 0.44579; 95 0.17053
|
||||
MIX 95; 75 0.46286; 95 0.42143; 115 0.11571
|
||||
MIX 115; 95 0.81000; 115 0.19000
|
||||
MIX 15; 15 0.90712; 36 0.09288
|
||||
MIX 36; 15 0.57098; 36 0.21656; 56 0.21246
|
||||
MIX 56; 36 0.35027; 56 0.45270; 76 0.19703
|
||||
MIX 76; 56 0.38368; 76 0.44579; 96 0.17053
|
||||
MIX 96; 76 0.46286; 96 0.42143; 116 0.11571
|
||||
MIX 116; 96 0.81000; 116 0.19000
|
||||
MIX 16; 16 0.90712; 37 0.09288
|
||||
MIX 37; 16 0.57098; 37 0.21656; 57 0.21246
|
||||
MIX 57; 37 0.35027; 57 0.45270; 77 0.19703
|
||||
MIX 77; 57 0.38368; 77 0.44579; 97 0.17053
|
||||
MIX 97; 77 0.46286; 97 0.42143; 117 0.11571
|
||||
MIX 117; 97 0.81000; 117 0.19000
|
||||
MIX 17; 17 0.90712; 38 0.09288
|
||||
MIX 38; 17 0.57098; 38 0.21656; 58 0.21246
|
||||
MIX 58; 38 0.35027; 58 0.45270; 78 0.19703
|
||||
MIX 78; 58 0.38368; 78 0.44579; 98 0.17053
|
||||
MIX 98; 78 0.46286; 98 0.42143; 118 0.11571
|
||||
MIX 118; 98 0.81000; 118 0.19000
|
||||
MIX 18; 18 0.90712; 39 0.09288
|
||||
MIX 39; 18 0.57098; 39 0.21656; 59 0.21246
|
||||
MIX 59; 39 0.35027; 59 0.45270; 79 0.19703
|
||||
MIX 79; 59 0.38368; 79 0.44579; 99 0.17053
|
||||
MIX 99; 79 0.46286; 99 0.42143; 119 0.11571
|
||||
MIX 119; 99 0.81000; 119 0.19000
|
||||
MIX 19; 19 0.90712; 40 0.09288
|
||||
MIX 40; 19 0.57098; 40 0.21656; 60 0.21246
|
||||
MIX 60; 40 0.35027; 60 0.45270; 80 0.19703
|
||||
MIX 80; 60 0.38368; 80 0.44579; 100 0.17053
|
||||
MIX 100; 80 0.46286; 100 0.42143; 120 0.11571
|
||||
MIX 120; 100 0.81000; 120 0.19000
|
||||
MIX 20; 20 0.90712; 41 0.09288
|
||||
MIX 41; 20 0.57098; 41 0.21656; 61 0.21246
|
||||
MIX 61; 41 0.35027; 61 0.45270; 81 0.19703
|
||||
MIX 81; 61 0.38368; 81 0.44579; 101 0.17053
|
||||
MIX 101; 81 0.46286; 101 0.42143; 121 0.11571
|
||||
MIX 121; 101 0.81000; 121 0.19000
|
||||
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 5
|
||||
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
|
||||
END
|
||||
PRINT; -user_graph true
|
||||
SELECTED_OUTPUT
|
||||
-file ex13c.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
|
||||
-headings Finite_Diff Na Cl
|
||||
-start
|
||||
10 plot_xy -1, -1, line_width = 0, symbol_size = 0
|
||||
20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Plus
|
||||
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
|
||||
-end
|
||||
END
|
||||
853
phreeqc3-examples/ex13ac.out
Normal file
853
phreeqc3-examples/ex13ac.out
Normal file
@ -0,0 +1,853 @@
|
||||
Input file: ../examples/ex13ac
|
||||
Output file: ex13ac.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 (µS/cm, 25°C) = 191
|
||||
Density (g/cm³) = 0.99712
|
||||
Volume (L) = 1.00302
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.500e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.549e-09
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
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 mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10
|
||||
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00
|
||||
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
|
||||
Cl 1.000e-03
|
||||
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
|
||||
Na 1.000e-03
|
||||
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47
|
||||
NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0)
|
||||
O(0) 5.110e-04
|
||||
O2 2.555e-04 2.556e-04 -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
|
||||
|
||||
**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 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-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 (µS/cm, 25°C) = 140
|
||||
Density (g/cm³) = 0.99711
|
||||
Volume (L) = 1.00301
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.000e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.450e-09
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = -1.450e-09
|
||||
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 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
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
||||
K 1.000e-03
|
||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
||||
O(0) 5.111e-04
|
||||
O2 2.555e-04 2.556e-04 -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
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
-------------------------------------------------------
|
||||
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 5.034e-63 5.034e-63 5.034e-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 (µS/cm, 25°C) = 140
|
||||
Density (g/cm³) = 0.99711
|
||||
Volume (L) = 1.00301
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.000e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.450e-09
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = -1.450e-09
|
||||
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 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
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
||||
K 1.000e-03
|
||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96
|
||||
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
|
||||
N(0) 1.351e-19
|
||||
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
|
||||
N(3) 2.120e-16
|
||||
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
||||
O(0) 5.111e-04
|
||||
O2 2.555e-04 2.556e-04 -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
|
||||
|
||||
**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
|
||||
reset false
|
||||
status false
|
||||
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 6.8e-6 0.3 0.1
|
||||
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 with KNO3 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 ex13a.sel
|
||||
reset false
|
||||
solution
|
||||
distance true
|
||||
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 Examples 13A and 13C
|
||||
-headings 1st_Order Na Cl
|
||||
-chart_title "Dual Porosity, First Order and Finite Difference Approximations"
|
||||
-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 plot_xy -1, -1, line_width = 0, symbol_size = 0
|
||||
20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Square
|
||||
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
|
||||
-end
|
||||
END
|
||||
PRINT
|
||||
user_graph false
|
||||
TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
||||
5 layer stagnant zone with finite differences.
|
||||
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
|
||||
SOLUTION 1-121
|
||||
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 1-121
|
||||
equilibrate 1
|
||||
X 1.e-3
|
||||
END
|
||||
PRINT
|
||||
reset false
|
||||
MIX 1
|
||||
1 0.90712
|
||||
22 0.09288
|
||||
MIX 22
|
||||
1 0.57098
|
||||
22 0.21656
|
||||
42 0.21246
|
||||
MIX 42
|
||||
22 0.35027
|
||||
42 0.45270
|
||||
62 0.19703
|
||||
MIX 62
|
||||
42 0.38368
|
||||
62 0.44579
|
||||
82 0.17053
|
||||
MIX 82
|
||||
62 0.46286
|
||||
82 0.42143
|
||||
102 0.11571
|
||||
MIX 102
|
||||
82 0.81000
|
||||
102 0.19000
|
||||
MIX 2
|
||||
2 0.90712
|
||||
23 0.09288
|
||||
MIX 23
|
||||
2 0.57098
|
||||
23 0.21656
|
||||
43 0.21246
|
||||
MIX 43
|
||||
23 0.35027
|
||||
43 0.45270
|
||||
63 0.19703
|
||||
MIX 63
|
||||
43 0.38368
|
||||
63 0.44579
|
||||
83 0.17053
|
||||
MIX 83
|
||||
63 0.46286
|
||||
83 0.42143
|
||||
103 0.11571
|
||||
MIX 103
|
||||
83 0.81000
|
||||
103 0.19000
|
||||
MIX 3
|
||||
3 0.90712
|
||||
24 0.09288
|
||||
MIX 24
|
||||
3 0.57098
|
||||
24 0.21656
|
||||
44 0.21246
|
||||
MIX 44
|
||||
24 0.35027
|
||||
44 0.45270
|
||||
64 0.19703
|
||||
MIX 64
|
||||
44 0.38368
|
||||
64 0.44579
|
||||
84 0.17053
|
||||
MIX 84
|
||||
64 0.46286
|
||||
84 0.42143
|
||||
104 0.11571
|
||||
MIX 104
|
||||
84 0.81000
|
||||
104 0.19000
|
||||
MIX 4
|
||||
4 0.90712
|
||||
25 0.09288
|
||||
MIX 25
|
||||
4 0.57098
|
||||
25 0.21656
|
||||
45 0.21246
|
||||
MIX 45
|
||||
25 0.35027
|
||||
45 0.45270
|
||||
65 0.19703
|
||||
MIX 65
|
||||
45 0.38368
|
||||
65 0.44579
|
||||
85 0.17053
|
||||
MIX 85
|
||||
65 0.46286
|
||||
85 0.42143
|
||||
105 0.11571
|
||||
MIX 105
|
||||
85 0.81000
|
||||
105 0.19000
|
||||
MIX 5
|
||||
5 0.90712
|
||||
26 0.09288
|
||||
MIX 26
|
||||
5 0.57098
|
||||
26 0.21656
|
||||
46 0.21246
|
||||
MIX 46
|
||||
26 0.35027
|
||||
46 0.45270
|
||||
66 0.19703
|
||||
MIX 66
|
||||
46 0.38368
|
||||
66 0.44579
|
||||
86 0.17053
|
||||
MIX 86
|
||||
66 0.46286
|
||||
86 0.42143
|
||||
106 0.11571
|
||||
MIX 106
|
||||
86 0.81000
|
||||
106 0.19000
|
||||
MIX 6
|
||||
6 0.90712
|
||||
27 0.09288
|
||||
MIX 27
|
||||
6 0.57098
|
||||
27 0.21656
|
||||
47 0.21246
|
||||
MIX 47
|
||||
27 0.35027
|
||||
47 0.45270
|
||||
67 0.19703
|
||||
MIX 67
|
||||
47 0.38368
|
||||
67 0.44579
|
||||
87 0.17053
|
||||
MIX 87
|
||||
67 0.46286
|
||||
87 0.42143
|
||||
107 0.11571
|
||||
MIX 107
|
||||
87 0.81000
|
||||
107 0.19000
|
||||
MIX 7
|
||||
7 0.90712
|
||||
28 0.09288
|
||||
MIX 28
|
||||
7 0.57098
|
||||
28 0.21656
|
||||
48 0.21246
|
||||
MIX 48
|
||||
28 0.35027
|
||||
48 0.45270
|
||||
68 0.19703
|
||||
MIX 68
|
||||
48 0.38368
|
||||
68 0.44579
|
||||
88 0.17053
|
||||
MIX 88
|
||||
68 0.46286
|
||||
88 0.42143
|
||||
108 0.11571
|
||||
MIX 108
|
||||
88 0.81000
|
||||
108 0.19000
|
||||
MIX 8
|
||||
8 0.90712
|
||||
29 0.09288
|
||||
MIX 29
|
||||
8 0.57098
|
||||
29 0.21656
|
||||
49 0.21246
|
||||
MIX 49
|
||||
29 0.35027
|
||||
49 0.45270
|
||||
69 0.19703
|
||||
MIX 69
|
||||
49 0.38368
|
||||
69 0.44579
|
||||
89 0.17053
|
||||
MIX 89
|
||||
69 0.46286
|
||||
89 0.42143
|
||||
109 0.11571
|
||||
MIX 109
|
||||
89 0.81000
|
||||
109 0.19000
|
||||
MIX 9
|
||||
9 0.90712
|
||||
30 0.09288
|
||||
MIX 30
|
||||
9 0.57098
|
||||
30 0.21656
|
||||
50 0.21246
|
||||
MIX 50
|
||||
30 0.35027
|
||||
50 0.45270
|
||||
70 0.19703
|
||||
MIX 70
|
||||
50 0.38368
|
||||
70 0.44579
|
||||
90 0.17053
|
||||
MIX 90
|
||||
70 0.46286
|
||||
90 0.42143
|
||||
110 0.11571
|
||||
MIX 110
|
||||
90 0.81000
|
||||
110 0.19000
|
||||
MIX 10
|
||||
10 0.90712
|
||||
31 0.09288
|
||||
MIX 31
|
||||
10 0.57098
|
||||
31 0.21656
|
||||
51 0.21246
|
||||
MIX 51
|
||||
31 0.35027
|
||||
51 0.45270
|
||||
71 0.19703
|
||||
MIX 71
|
||||
51 0.38368
|
||||
71 0.44579
|
||||
91 0.17053
|
||||
MIX 91
|
||||
71 0.46286
|
||||
91 0.42143
|
||||
111 0.11571
|
||||
MIX 111
|
||||
91 0.81000
|
||||
111 0.19000
|
||||
MIX 11
|
||||
11 0.90712
|
||||
32 0.09288
|
||||
MIX 32
|
||||
11 0.57098
|
||||
32 0.21656
|
||||
52 0.21246
|
||||
MIX 52
|
||||
32 0.35027
|
||||
52 0.45270
|
||||
72 0.19703
|
||||
MIX 72
|
||||
52 0.38368
|
||||
72 0.44579
|
||||
92 0.17053
|
||||
MIX 92
|
||||
72 0.46286
|
||||
92 0.42143
|
||||
112 0.11571
|
||||
MIX 112
|
||||
92 0.81000
|
||||
112 0.19000
|
||||
MIX 12
|
||||
12 0.90712
|
||||
33 0.09288
|
||||
MIX 33
|
||||
12 0.57098
|
||||
33 0.21656
|
||||
53 0.21246
|
||||
MIX 53
|
||||
33 0.35027
|
||||
53 0.45270
|
||||
73 0.19703
|
||||
MIX 73
|
||||
53 0.38368
|
||||
73 0.44579
|
||||
93 0.17053
|
||||
MIX 93
|
||||
73 0.46286
|
||||
93 0.42143
|
||||
113 0.11571
|
||||
MIX 113
|
||||
93 0.81000
|
||||
113 0.19000
|
||||
MIX 13
|
||||
13 0.90712
|
||||
34 0.09288
|
||||
MIX 34
|
||||
13 0.57098
|
||||
34 0.21656
|
||||
54 0.21246
|
||||
MIX 54
|
||||
34 0.35027
|
||||
54 0.45270
|
||||
74 0.19703
|
||||
MIX 74
|
||||
54 0.38368
|
||||
74 0.44579
|
||||
94 0.17053
|
||||
MIX 94
|
||||
74 0.46286
|
||||
94 0.42143
|
||||
114 0.11571
|
||||
MIX 114
|
||||
94 0.81000
|
||||
114 0.19000
|
||||
MIX 14
|
||||
14 0.90712
|
||||
35 0.09288
|
||||
MIX 35
|
||||
14 0.57098
|
||||
35 0.21656
|
||||
55 0.21246
|
||||
MIX 55
|
||||
35 0.35027
|
||||
55 0.45270
|
||||
75 0.19703
|
||||
MIX 75
|
||||
55 0.38368
|
||||
75 0.44579
|
||||
95 0.17053
|
||||
MIX 95
|
||||
75 0.46286
|
||||
95 0.42143
|
||||
115 0.11571
|
||||
MIX 115
|
||||
95 0.81000
|
||||
115 0.19000
|
||||
MIX 15
|
||||
15 0.90712
|
||||
36 0.09288
|
||||
MIX 36
|
||||
15 0.57098
|
||||
36 0.21656
|
||||
56 0.21246
|
||||
MIX 56
|
||||
36 0.35027
|
||||
56 0.45270
|
||||
76 0.19703
|
||||
MIX 76
|
||||
56 0.38368
|
||||
76 0.44579
|
||||
96 0.17053
|
||||
MIX 96
|
||||
76 0.46286
|
||||
96 0.42143
|
||||
116 0.11571
|
||||
MIX 116
|
||||
96 0.81000
|
||||
116 0.19000
|
||||
MIX 16
|
||||
16 0.90712
|
||||
37 0.09288
|
||||
MIX 37
|
||||
16 0.57098
|
||||
37 0.21656
|
||||
57 0.21246
|
||||
MIX 57
|
||||
37 0.35027
|
||||
57 0.45270
|
||||
77 0.19703
|
||||
MIX 77
|
||||
57 0.38368
|
||||
77 0.44579
|
||||
97 0.17053
|
||||
MIX 97
|
||||
77 0.46286
|
||||
97 0.42143
|
||||
117 0.11571
|
||||
MIX 117
|
||||
97 0.81000
|
||||
117 0.19000
|
||||
MIX 17
|
||||
17 0.90712
|
||||
38 0.09288
|
||||
MIX 38
|
||||
17 0.57098
|
||||
38 0.21656
|
||||
58 0.21246
|
||||
MIX 58
|
||||
38 0.35027
|
||||
58 0.45270
|
||||
78 0.19703
|
||||
MIX 78
|
||||
58 0.38368
|
||||
78 0.44579
|
||||
98 0.17053
|
||||
MIX 98
|
||||
78 0.46286
|
||||
98 0.42143
|
||||
118 0.11571
|
||||
MIX 118
|
||||
98 0.81000
|
||||
118 0.19000
|
||||
MIX 18
|
||||
18 0.90712
|
||||
39 0.09288
|
||||
MIX 39
|
||||
18 0.57098
|
||||
39 0.21656
|
||||
59 0.21246
|
||||
MIX 59
|
||||
39 0.35027
|
||||
59 0.45270
|
||||
79 0.19703
|
||||
MIX 79
|
||||
59 0.38368
|
||||
79 0.44579
|
||||
99 0.17053
|
||||
MIX 99
|
||||
79 0.46286
|
||||
99 0.42143
|
||||
119 0.11571
|
||||
MIX 119
|
||||
99 0.81000
|
||||
119 0.19000
|
||||
MIX 19
|
||||
19 0.90712
|
||||
40 0.09288
|
||||
MIX 40
|
||||
19 0.57098
|
||||
40 0.21656
|
||||
60 0.21246
|
||||
MIX 60
|
||||
40 0.35027
|
||||
60 0.45270
|
||||
80 0.19703
|
||||
MIX 80
|
||||
60 0.38368
|
||||
80 0.44579
|
||||
100 0.17053
|
||||
MIX 100
|
||||
80 0.46286
|
||||
100 0.42143
|
||||
120 0.11571
|
||||
MIX 120
|
||||
100 0.81000
|
||||
120 0.19000
|
||||
MIX 20
|
||||
20 0.90712
|
||||
41 0.09288
|
||||
MIX 41
|
||||
20 0.57098
|
||||
41 0.21656
|
||||
61 0.21246
|
||||
MIX 61
|
||||
41 0.35027
|
||||
61 0.45270
|
||||
81 0.19703
|
||||
MIX 81
|
||||
61 0.38368
|
||||
81 0.44579
|
||||
101 0.17053
|
||||
MIX 101
|
||||
81 0.46286
|
||||
101 0.42143
|
||||
121 0.11571
|
||||
MIX 121
|
||||
101 0.81000
|
||||
121 0.19000
|
||||
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 5
|
||||
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
|
||||
PRINT
|
||||
user_graph true
|
||||
SELECTED_OUTPUT
|
||||
file ex13c.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
|
||||
-headings Finite_Diff Na Cl
|
||||
-start
|
||||
10 plot_xy -1, -1, line_width = 0, symbol_size = 0
|
||||
20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Plus
|
||||
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
|
||||
-end
|
||||
END
|
||||
-------------------------------
|
||||
End of Run after 0.315 Seconds.
|
||||
-------------------------------
|
||||
|
||||
92
phreeqc3-examples/ex13b
Normal file
92
phreeqc3-examples/ex13b
Normal file
@ -0,0 +1,92 @@
|
||||
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
|
||||
# charge imbalance is no problem ...
|
||||
END
|
||||
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
|
||||
-equil 1
|
||||
X 1.e-3
|
||||
END
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-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
|
||||
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
|
||||
462
phreeqc3-examples/ex13b.out
Normal file
462
phreeqc3-examples/ex13b.out
Normal file
@ -0,0 +1,462 @@
|
||||
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-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 (µS/cm, 25°C) = 191
|
||||
Density (g/cm³) = 0.99712
|
||||
Volume (L) = 1.00302
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.500e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.549e-09
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
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 mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10
|
||||
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00
|
||||
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
|
||||
Cl 1.000e-03
|
||||
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
|
||||
Na 1.000e-03
|
||||
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47
|
||||
NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0)
|
||||
O(0) 5.110e-04
|
||||
O2 2.555e-04 2.556e-04 -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
|
||||
|
||||
**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 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-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 (µS/cm, 25°C) = 140
|
||||
Density (g/cm³) = 0.99711
|
||||
Volume (L) = 1.00301
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.000e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.450e-09
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = -1.450e-09
|
||||
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 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
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
||||
K 1.000e-03
|
||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
||||
O(0) 5.111e-04
|
||||
O2 2.555e-04 2.556e-04 -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
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
-------------------------------------------------------
|
||||
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 5.034e-63 5.034e-63 5.034e-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 (µS/cm, 25°C) = 140
|
||||
Density (g/cm³) = 0.99711
|
||||
Volume (L) = 1.00301
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.000e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.450e-09
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = -1.450e-09
|
||||
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 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
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
||||
K 1.000e-03
|
||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96
|
||||
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
|
||||
N(0) 1.351e-19
|
||||
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
|
||||
N(3) 2.120e-16
|
||||
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
||||
O(0) 5.111e-04
|
||||
O2 2.555e-04 2.556e-04 -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
|
||||
|
||||
**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
|
||||
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 0.114 Seconds.
|
||||
-------------------------------
|
||||
|
||||
41
phreeqc3-examples/ex13b.sel
Normal file
41
phreeqc3-examples/ex13b.sel
Normal file
@ -0,0 +1,41 @@
|
||||
soln dist_x Cl_mmol Na_mmol
|
||||
1 0.05 9.6495e-01 8.8504e-01
|
||||
2 0.15 9.1812e-01 6.9360e-01
|
||||
3 0.25 8.4451e-01 4.3288e-01
|
||||
4 0.35 7.1652e-01 1.9734e-01
|
||||
5 0.45 4.9952e-01 6.0705e-02
|
||||
6 0.55 2.4048e-01 1.1785e-02
|
||||
7 0.65 7.2813e-02 1.4039e-03
|
||||
8 0.75 1.3132e-02 9.9324e-05
|
||||
9 0.85 1.2882e-03 3.8318e-06
|
||||
10 0.95 5.2941e-05 6.2140e-08
|
||||
11 1.05 0.0000e+00 0.0000e+00
|
||||
12 1.15 0.0000e+00 0.0000e+00
|
||||
13 1.25 0.0000e+00 0.0000e+00
|
||||
14 1.35 0.0000e+00 0.0000e+00
|
||||
15 1.45 0.0000e+00 0.0000e+00
|
||||
16 1.55 0.0000e+00 0.0000e+00
|
||||
17 1.65 0.0000e+00 0.0000e+00
|
||||
18 1.75 0.0000e+00 0.0000e+00
|
||||
19 1.85 0.0000e+00 0.0000e+00
|
||||
20 1.95 0.0000e+00 0.0000e+00
|
||||
1 0.05 7.5889e-03 2.0249e-02
|
||||
2 0.15 1.7993e-02 5.0943e-02
|
||||
3 0.25 3.3135e-02 1.0209e-01
|
||||
4 0.35 5.3590e-02 1.7480e-01
|
||||
5 0.45 8.0158e-02 2.5484e-01
|
||||
6 0.55 1.1395e-01 3.1308e-01
|
||||
7 0.65 1.5766e-01 3.2277e-01
|
||||
8 0.75 2.1666e-01 2.7969e-01
|
||||
9 0.85 2.9573e-01 2.0468e-01
|
||||
10 0.95 3.8768e-01 1.2727e-01
|
||||
11 1.05 4.6467e-01 6.7581e-02
|
||||
12 1.15 4.9243e-01 3.0745e-02
|
||||
13 1.25 4.5811e-01 1.1988e-02
|
||||
14 1.35 3.7620e-01 3.9981e-03
|
||||
15 1.45 2.7323e-01 1.1366e-03
|
||||
16 1.55 1.7416e-01 2.7440e-04
|
||||
17 1.65 9.6075e-02 5.6039e-05
|
||||
18 1.75 4.5211e-02 9.6477e-06
|
||||
19 1.85 1.7934e-02 1.3954e-06
|
||||
20 1.95 6.4870e-03 1.7678e-07
|
||||
192
phreeqc3-examples/ex13c
Normal file
192
phreeqc3-examples/ex13c
Normal file
@ -0,0 +1,192 @@
|
||||
TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
||||
5 layer stagnant zone with finite differences.
|
||||
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
|
||||
# charge imbalance is no problem ...
|
||||
END
|
||||
SOLUTION 1-121
|
||||
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 1-121
|
||||
-equilibrate 1
|
||||
X 1.e-3
|
||||
END
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
MIX 1; 1 0.90712; 22 0.09288
|
||||
MIX 22; 1 0.57098; 22 0.21656; 42 0.21246
|
||||
MIX 42; 22 0.35027; 42 0.45270; 62 0.19703
|
||||
MIX 62; 42 0.38368; 62 0.44579; 82 0.17053
|
||||
MIX 82; 62 0.46286; 82 0.42143; 102 0.11571
|
||||
MIX 102; 82 0.81000; 102 0.19000
|
||||
MIX 2; 2 0.90712; 23 0.09288
|
||||
MIX 23; 2 0.57098; 23 0.21656; 43 0.21246
|
||||
MIX 43; 23 0.35027; 43 0.45270; 63 0.19703
|
||||
MIX 63; 43 0.38368; 63 0.44579; 83 0.17053
|
||||
MIX 83; 63 0.46286; 83 0.42143; 103 0.11571
|
||||
MIX 103; 83 0.81000; 103 0.19000
|
||||
MIX 3; 3 0.90712; 24 0.09288
|
||||
MIX 24; 3 0.57098; 24 0.21656; 44 0.21246
|
||||
MIX 44; 24 0.35027; 44 0.45270; 64 0.19703
|
||||
MIX 64; 44 0.38368; 64 0.44579; 84 0.17053
|
||||
MIX 84; 64 0.46286; 84 0.42143; 104 0.11571
|
||||
MIX 104; 84 0.81000; 104 0.19000
|
||||
MIX 4; 4 0.90712; 25 0.09288
|
||||
MIX 25; 4 0.57098; 25 0.21656; 45 0.21246
|
||||
MIX 45; 25 0.35027; 45 0.45270; 65 0.19703
|
||||
MIX 65; 45 0.38368; 65 0.44579; 85 0.17053
|
||||
MIX 85; 65 0.46286; 85 0.42143; 105 0.11571
|
||||
MIX 105; 85 0.81000; 105 0.19000
|
||||
MIX 5; 5 0.90712; 26 0.09288
|
||||
MIX 26; 5 0.57098; 26 0.21656; 46 0.21246
|
||||
MIX 46; 26 0.35027; 46 0.45270; 66 0.19703
|
||||
MIX 66; 46 0.38368; 66 0.44579; 86 0.17053
|
||||
MIX 86; 66 0.46286; 86 0.42143; 106 0.11571
|
||||
MIX 106; 86 0.81000; 106 0.19000
|
||||
MIX 6; 6 0.90712; 27 0.09288
|
||||
MIX 27; 6 0.57098; 27 0.21656; 47 0.21246
|
||||
MIX 47; 27 0.35027; 47 0.45270; 67 0.19703
|
||||
MIX 67; 47 0.38368; 67 0.44579; 87 0.17053
|
||||
MIX 87; 67 0.46286; 87 0.42143; 107 0.11571
|
||||
MIX 107; 87 0.81000; 107 0.19000
|
||||
MIX 7; 7 0.90712; 28 0.09288
|
||||
MIX 28; 7 0.57098; 28 0.21656; 48 0.21246
|
||||
MIX 48; 28 0.35027; 48 0.45270; 68 0.19703
|
||||
MIX 68; 48 0.38368; 68 0.44579; 88 0.17053
|
||||
MIX 88; 68 0.46286; 88 0.42143; 108 0.11571
|
||||
MIX 108; 88 0.81000; 108 0.19000
|
||||
MIX 8; 8 0.90712; 29 0.09288
|
||||
MIX 29; 8 0.57098; 29 0.21656; 49 0.21246
|
||||
MIX 49; 29 0.35027; 49 0.45270; 69 0.19703
|
||||
MIX 69; 49 0.38368; 69 0.44579; 89 0.17053
|
||||
MIX 89; 69 0.46286; 89 0.42143; 109 0.11571
|
||||
MIX 109; 89 0.81000; 109 0.19000
|
||||
MIX 9; 9 0.90712; 30 0.09288
|
||||
MIX 30; 9 0.57098; 30 0.21656; 50 0.21246
|
||||
MIX 50; 30 0.35027; 50 0.45270; 70 0.19703
|
||||
MIX 70; 50 0.38368; 70 0.44579; 90 0.17053
|
||||
MIX 90; 70 0.46286; 90 0.42143; 110 0.11571
|
||||
MIX 110; 90 0.81000; 110 0.19000
|
||||
MIX 10; 10 0.90712; 31 0.09288
|
||||
MIX 31; 10 0.57098; 31 0.21656; 51 0.21246
|
||||
MIX 51; 31 0.35027; 51 0.45270; 71 0.19703
|
||||
MIX 71; 51 0.38368; 71 0.44579; 91 0.17053
|
||||
MIX 91; 71 0.46286; 91 0.42143; 111 0.11571
|
||||
MIX 111; 91 0.81000; 111 0.19000
|
||||
MIX 11; 11 0.90712; 32 0.09288
|
||||
MIX 32; 11 0.57098; 32 0.21656; 52 0.21246
|
||||
MIX 52; 32 0.35027; 52 0.45270; 72 0.19703
|
||||
MIX 72; 52 0.38368; 72 0.44579; 92 0.17053
|
||||
MIX 92; 72 0.46286; 92 0.42143; 112 0.11571
|
||||
MIX 112; 92 0.81000; 112 0.19000
|
||||
MIX 12; 12 0.90712; 33 0.09288
|
||||
MIX 33; 12 0.57098; 33 0.21656; 53 0.21246
|
||||
MIX 53; 33 0.35027; 53 0.45270; 73 0.19703
|
||||
MIX 73; 53 0.38368; 73 0.44579; 93 0.17053
|
||||
MIX 93; 73 0.46286; 93 0.42143; 113 0.11571
|
||||
MIX 113; 93 0.81000; 113 0.19000
|
||||
MIX 13; 13 0.90712; 34 0.09288
|
||||
MIX 34; 13 0.57098; 34 0.21656; 54 0.21246
|
||||
MIX 54; 34 0.35027; 54 0.45270; 74 0.19703
|
||||
MIX 74; 54 0.38368; 74 0.44579; 94 0.17053
|
||||
MIX 94; 74 0.46286; 94 0.42143; 114 0.11571
|
||||
MIX 114; 94 0.81000; 114 0.19000
|
||||
MIX 14; 14 0.90712; 35 0.09288
|
||||
MIX 35; 14 0.57098; 35 0.21656; 55 0.21246
|
||||
MIX 55; 35 0.35027; 55 0.45270; 75 0.19703
|
||||
MIX 75; 55 0.38368; 75 0.44579; 95 0.17053
|
||||
MIX 95; 75 0.46286; 95 0.42143; 115 0.11571
|
||||
MIX 115; 95 0.81000; 115 0.19000
|
||||
MIX 15; 15 0.90712; 36 0.09288
|
||||
MIX 36; 15 0.57098; 36 0.21656; 56 0.21246
|
||||
MIX 56; 36 0.35027; 56 0.45270; 76 0.19703
|
||||
MIX 76; 56 0.38368; 76 0.44579; 96 0.17053
|
||||
MIX 96; 76 0.46286; 96 0.42143; 116 0.11571
|
||||
MIX 116; 96 0.81000; 116 0.19000
|
||||
MIX 16; 16 0.90712; 37 0.09288
|
||||
MIX 37; 16 0.57098; 37 0.21656; 57 0.21246
|
||||
MIX 57; 37 0.35027; 57 0.45270; 77 0.19703
|
||||
MIX 77; 57 0.38368; 77 0.44579; 97 0.17053
|
||||
MIX 97; 77 0.46286; 97 0.42143; 117 0.11571
|
||||
MIX 117; 97 0.81000; 117 0.19000
|
||||
MIX 17; 17 0.90712; 38 0.09288
|
||||
MIX 38; 17 0.57098; 38 0.21656; 58 0.21246
|
||||
MIX 58; 38 0.35027; 58 0.45270; 78 0.19703
|
||||
MIX 78; 58 0.38368; 78 0.44579; 98 0.17053
|
||||
MIX 98; 78 0.46286; 98 0.42143; 118 0.11571
|
||||
MIX 118; 98 0.81000; 118 0.19000
|
||||
MIX 18; 18 0.90712; 39 0.09288
|
||||
MIX 39; 18 0.57098; 39 0.21656; 59 0.21246
|
||||
MIX 59; 39 0.35027; 59 0.45270; 79 0.19703
|
||||
MIX 79; 59 0.38368; 79 0.44579; 99 0.17053
|
||||
MIX 99; 79 0.46286; 99 0.42143; 119 0.11571
|
||||
MIX 119; 99 0.81000; 119 0.19000
|
||||
MIX 19; 19 0.90712; 40 0.09288
|
||||
MIX 40; 19 0.57098; 40 0.21656; 60 0.21246
|
||||
MIX 60; 40 0.35027; 60 0.45270; 80 0.19703
|
||||
MIX 80; 60 0.38368; 80 0.44579; 100 0.17053
|
||||
MIX 100; 80 0.46286; 100 0.42143; 120 0.11571
|
||||
MIX 120; 100 0.81000; 120 0.19000
|
||||
MIX 20; 20 0.90712; 41 0.09288
|
||||
MIX 41; 20 0.57098; 41 0.21656; 61 0.21246
|
||||
MIX 61; 41 0.35027; 61 0.45270; 81 0.19703
|
||||
MIX 81; 61 0.38368; 81 0.44579; 101 0.17053
|
||||
MIX 101; 81 0.46286; 101 0.42143; 121 0.11571
|
||||
MIX 121; 101 0.81000; 121 0.19000
|
||||
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 5
|
||||
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
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
-file ex13c.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 13C
|
||||
-headings Distance Na Cl
|
||||
-chart_title "Dual Porosity, Finite-Difference Approximation"
|
||||
-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
|
||||
782
phreeqc3-examples/ex13c.out
Normal file
782
phreeqc3-examples/ex13c.out
Normal file
@ -0,0 +1,782 @@
|
||||
Input file: ../examples/ex13c
|
||||
Output file: ex13c.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 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
||||
5 layer stagnant zone with finite differences.
|
||||
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 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
||||
5 layer stagnant zone with finite differences.
|
||||
|
||||
-------------------------------------------
|
||||
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 (µS/cm, 25°C) = 191
|
||||
Density (g/cm³) = 0.99712
|
||||
Volume (L) = 1.00302
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.500e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.549e-09
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
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 mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10
|
||||
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00
|
||||
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
|
||||
Cl 1.000e-03
|
||||
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
|
||||
Na 1.000e-03
|
||||
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47
|
||||
NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0)
|
||||
O(0) 5.110e-04
|
||||
O2 2.555e-04 2.556e-04 -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
|
||||
|
||||
**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 1-121
|
||||
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 1-121
|
||||
equilibrate 1
|
||||
X 1.e-3
|
||||
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 (µS/cm, 25°C) = 140
|
||||
Density (g/cm³) = 0.99711
|
||||
Volume (L) = 1.00301
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.000e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.450e-09
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = -1.450e-09
|
||||
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 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
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
||||
K 1.000e-03
|
||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
||||
O(0) 5.111e-04
|
||||
O2 2.555e-04 2.556e-04 -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
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
-------------------------------------------------------
|
||||
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 5.034e-63 5.034e-63 5.034e-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 (µS/cm, 25°C) = 140
|
||||
Density (g/cm³) = 0.99711
|
||||
Volume (L) = 1.00301
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.000e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.450e-09
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = -1.450e-09
|
||||
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 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
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
||||
K 1.000e-03
|
||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96
|
||||
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
|
||||
N(0) 1.351e-19
|
||||
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
|
||||
N(3) 2.120e-16
|
||||
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
||||
O(0) 5.111e-04
|
||||
O2 2.555e-04 2.556e-04 -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
|
||||
|
||||
**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
|
||||
reset false
|
||||
status false
|
||||
MIX 1
|
||||
1 0.90712
|
||||
22 0.09288
|
||||
MIX 22
|
||||
1 0.57098
|
||||
22 0.21656
|
||||
42 0.21246
|
||||
MIX 42
|
||||
22 0.35027
|
||||
42 0.45270
|
||||
62 0.19703
|
||||
MIX 62
|
||||
42 0.38368
|
||||
62 0.44579
|
||||
82 0.17053
|
||||
MIX 82
|
||||
62 0.46286
|
||||
82 0.42143
|
||||
102 0.11571
|
||||
MIX 102
|
||||
82 0.81000
|
||||
102 0.19000
|
||||
MIX 2
|
||||
2 0.90712
|
||||
23 0.09288
|
||||
MIX 23
|
||||
2 0.57098
|
||||
23 0.21656
|
||||
43 0.21246
|
||||
MIX 43
|
||||
23 0.35027
|
||||
43 0.45270
|
||||
63 0.19703
|
||||
MIX 63
|
||||
43 0.38368
|
||||
63 0.44579
|
||||
83 0.17053
|
||||
MIX 83
|
||||
63 0.46286
|
||||
83 0.42143
|
||||
103 0.11571
|
||||
MIX 103
|
||||
83 0.81000
|
||||
103 0.19000
|
||||
MIX 3
|
||||
3 0.90712
|
||||
24 0.09288
|
||||
MIX 24
|
||||
3 0.57098
|
||||
24 0.21656
|
||||
44 0.21246
|
||||
MIX 44
|
||||
24 0.35027
|
||||
44 0.45270
|
||||
64 0.19703
|
||||
MIX 64
|
||||
44 0.38368
|
||||
64 0.44579
|
||||
84 0.17053
|
||||
MIX 84
|
||||
64 0.46286
|
||||
84 0.42143
|
||||
104 0.11571
|
||||
MIX 104
|
||||
84 0.81000
|
||||
104 0.19000
|
||||
MIX 4
|
||||
4 0.90712
|
||||
25 0.09288
|
||||
MIX 25
|
||||
4 0.57098
|
||||
25 0.21656
|
||||
45 0.21246
|
||||
MIX 45
|
||||
25 0.35027
|
||||
45 0.45270
|
||||
65 0.19703
|
||||
MIX 65
|
||||
45 0.38368
|
||||
65 0.44579
|
||||
85 0.17053
|
||||
MIX 85
|
||||
65 0.46286
|
||||
85 0.42143
|
||||
105 0.11571
|
||||
MIX 105
|
||||
85 0.81000
|
||||
105 0.19000
|
||||
MIX 5
|
||||
5 0.90712
|
||||
26 0.09288
|
||||
MIX 26
|
||||
5 0.57098
|
||||
26 0.21656
|
||||
46 0.21246
|
||||
MIX 46
|
||||
26 0.35027
|
||||
46 0.45270
|
||||
66 0.19703
|
||||
MIX 66
|
||||
46 0.38368
|
||||
66 0.44579
|
||||
86 0.17053
|
||||
MIX 86
|
||||
66 0.46286
|
||||
86 0.42143
|
||||
106 0.11571
|
||||
MIX 106
|
||||
86 0.81000
|
||||
106 0.19000
|
||||
MIX 6
|
||||
6 0.90712
|
||||
27 0.09288
|
||||
MIX 27
|
||||
6 0.57098
|
||||
27 0.21656
|
||||
47 0.21246
|
||||
MIX 47
|
||||
27 0.35027
|
||||
47 0.45270
|
||||
67 0.19703
|
||||
MIX 67
|
||||
47 0.38368
|
||||
67 0.44579
|
||||
87 0.17053
|
||||
MIX 87
|
||||
67 0.46286
|
||||
87 0.42143
|
||||
107 0.11571
|
||||
MIX 107
|
||||
87 0.81000
|
||||
107 0.19000
|
||||
MIX 7
|
||||
7 0.90712
|
||||
28 0.09288
|
||||
MIX 28
|
||||
7 0.57098
|
||||
28 0.21656
|
||||
48 0.21246
|
||||
MIX 48
|
||||
28 0.35027
|
||||
48 0.45270
|
||||
68 0.19703
|
||||
MIX 68
|
||||
48 0.38368
|
||||
68 0.44579
|
||||
88 0.17053
|
||||
MIX 88
|
||||
68 0.46286
|
||||
88 0.42143
|
||||
108 0.11571
|
||||
MIX 108
|
||||
88 0.81000
|
||||
108 0.19000
|
||||
MIX 8
|
||||
8 0.90712
|
||||
29 0.09288
|
||||
MIX 29
|
||||
8 0.57098
|
||||
29 0.21656
|
||||
49 0.21246
|
||||
MIX 49
|
||||
29 0.35027
|
||||
49 0.45270
|
||||
69 0.19703
|
||||
MIX 69
|
||||
49 0.38368
|
||||
69 0.44579
|
||||
89 0.17053
|
||||
MIX 89
|
||||
69 0.46286
|
||||
89 0.42143
|
||||
109 0.11571
|
||||
MIX 109
|
||||
89 0.81000
|
||||
109 0.19000
|
||||
MIX 9
|
||||
9 0.90712
|
||||
30 0.09288
|
||||
MIX 30
|
||||
9 0.57098
|
||||
30 0.21656
|
||||
50 0.21246
|
||||
MIX 50
|
||||
30 0.35027
|
||||
50 0.45270
|
||||
70 0.19703
|
||||
MIX 70
|
||||
50 0.38368
|
||||
70 0.44579
|
||||
90 0.17053
|
||||
MIX 90
|
||||
70 0.46286
|
||||
90 0.42143
|
||||
110 0.11571
|
||||
MIX 110
|
||||
90 0.81000
|
||||
110 0.19000
|
||||
MIX 10
|
||||
10 0.90712
|
||||
31 0.09288
|
||||
MIX 31
|
||||
10 0.57098
|
||||
31 0.21656
|
||||
51 0.21246
|
||||
MIX 51
|
||||
31 0.35027
|
||||
51 0.45270
|
||||
71 0.19703
|
||||
MIX 71
|
||||
51 0.38368
|
||||
71 0.44579
|
||||
91 0.17053
|
||||
MIX 91
|
||||
71 0.46286
|
||||
91 0.42143
|
||||
111 0.11571
|
||||
MIX 111
|
||||
91 0.81000
|
||||
111 0.19000
|
||||
MIX 11
|
||||
11 0.90712
|
||||
32 0.09288
|
||||
MIX 32
|
||||
11 0.57098
|
||||
32 0.21656
|
||||
52 0.21246
|
||||
MIX 52
|
||||
32 0.35027
|
||||
52 0.45270
|
||||
72 0.19703
|
||||
MIX 72
|
||||
52 0.38368
|
||||
72 0.44579
|
||||
92 0.17053
|
||||
MIX 92
|
||||
72 0.46286
|
||||
92 0.42143
|
||||
112 0.11571
|
||||
MIX 112
|
||||
92 0.81000
|
||||
112 0.19000
|
||||
MIX 12
|
||||
12 0.90712
|
||||
33 0.09288
|
||||
MIX 33
|
||||
12 0.57098
|
||||
33 0.21656
|
||||
53 0.21246
|
||||
MIX 53
|
||||
33 0.35027
|
||||
53 0.45270
|
||||
73 0.19703
|
||||
MIX 73
|
||||
53 0.38368
|
||||
73 0.44579
|
||||
93 0.17053
|
||||
MIX 93
|
||||
73 0.46286
|
||||
93 0.42143
|
||||
113 0.11571
|
||||
MIX 113
|
||||
93 0.81000
|
||||
113 0.19000
|
||||
MIX 13
|
||||
13 0.90712
|
||||
34 0.09288
|
||||
MIX 34
|
||||
13 0.57098
|
||||
34 0.21656
|
||||
54 0.21246
|
||||
MIX 54
|
||||
34 0.35027
|
||||
54 0.45270
|
||||
74 0.19703
|
||||
MIX 74
|
||||
54 0.38368
|
||||
74 0.44579
|
||||
94 0.17053
|
||||
MIX 94
|
||||
74 0.46286
|
||||
94 0.42143
|
||||
114 0.11571
|
||||
MIX 114
|
||||
94 0.81000
|
||||
114 0.19000
|
||||
MIX 14
|
||||
14 0.90712
|
||||
35 0.09288
|
||||
MIX 35
|
||||
14 0.57098
|
||||
35 0.21656
|
||||
55 0.21246
|
||||
MIX 55
|
||||
35 0.35027
|
||||
55 0.45270
|
||||
75 0.19703
|
||||
MIX 75
|
||||
55 0.38368
|
||||
75 0.44579
|
||||
95 0.17053
|
||||
MIX 95
|
||||
75 0.46286
|
||||
95 0.42143
|
||||
115 0.11571
|
||||
MIX 115
|
||||
95 0.81000
|
||||
115 0.19000
|
||||
MIX 15
|
||||
15 0.90712
|
||||
36 0.09288
|
||||
MIX 36
|
||||
15 0.57098
|
||||
36 0.21656
|
||||
56 0.21246
|
||||
MIX 56
|
||||
36 0.35027
|
||||
56 0.45270
|
||||
76 0.19703
|
||||
MIX 76
|
||||
56 0.38368
|
||||
76 0.44579
|
||||
96 0.17053
|
||||
MIX 96
|
||||
76 0.46286
|
||||
96 0.42143
|
||||
116 0.11571
|
||||
MIX 116
|
||||
96 0.81000
|
||||
116 0.19000
|
||||
MIX 16
|
||||
16 0.90712
|
||||
37 0.09288
|
||||
MIX 37
|
||||
16 0.57098
|
||||
37 0.21656
|
||||
57 0.21246
|
||||
MIX 57
|
||||
37 0.35027
|
||||
57 0.45270
|
||||
77 0.19703
|
||||
MIX 77
|
||||
57 0.38368
|
||||
77 0.44579
|
||||
97 0.17053
|
||||
MIX 97
|
||||
77 0.46286
|
||||
97 0.42143
|
||||
117 0.11571
|
||||
MIX 117
|
||||
97 0.81000
|
||||
117 0.19000
|
||||
MIX 17
|
||||
17 0.90712
|
||||
38 0.09288
|
||||
MIX 38
|
||||
17 0.57098
|
||||
38 0.21656
|
||||
58 0.21246
|
||||
MIX 58
|
||||
38 0.35027
|
||||
58 0.45270
|
||||
78 0.19703
|
||||
MIX 78
|
||||
58 0.38368
|
||||
78 0.44579
|
||||
98 0.17053
|
||||
MIX 98
|
||||
78 0.46286
|
||||
98 0.42143
|
||||
118 0.11571
|
||||
MIX 118
|
||||
98 0.81000
|
||||
118 0.19000
|
||||
MIX 18
|
||||
18 0.90712
|
||||
39 0.09288
|
||||
MIX 39
|
||||
18 0.57098
|
||||
39 0.21656
|
||||
59 0.21246
|
||||
MIX 59
|
||||
39 0.35027
|
||||
59 0.45270
|
||||
79 0.19703
|
||||
MIX 79
|
||||
59 0.38368
|
||||
79 0.44579
|
||||
99 0.17053
|
||||
MIX 99
|
||||
79 0.46286
|
||||
99 0.42143
|
||||
119 0.11571
|
||||
MIX 119
|
||||
99 0.81000
|
||||
119 0.19000
|
||||
MIX 19
|
||||
19 0.90712
|
||||
40 0.09288
|
||||
MIX 40
|
||||
19 0.57098
|
||||
40 0.21656
|
||||
60 0.21246
|
||||
MIX 60
|
||||
40 0.35027
|
||||
60 0.45270
|
||||
80 0.19703
|
||||
MIX 80
|
||||
60 0.38368
|
||||
80 0.44579
|
||||
100 0.17053
|
||||
MIX 100
|
||||
80 0.46286
|
||||
100 0.42143
|
||||
120 0.11571
|
||||
MIX 120
|
||||
100 0.81000
|
||||
120 0.19000
|
||||
MIX 20
|
||||
20 0.90712
|
||||
41 0.09288
|
||||
MIX 41
|
||||
20 0.57098
|
||||
41 0.21656
|
||||
61 0.21246
|
||||
MIX 61
|
||||
41 0.35027
|
||||
61 0.45270
|
||||
81 0.19703
|
||||
MIX 81
|
||||
61 0.38368
|
||||
81 0.44579
|
||||
101 0.17053
|
||||
MIX 101
|
||||
81 0.46286
|
||||
101 0.42143
|
||||
121 0.11571
|
||||
MIX 121
|
||||
101 0.81000
|
||||
121 0.19000
|
||||
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 5
|
||||
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 ex13c.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 13C
|
||||
-headings Distance Na Cl
|
||||
-chart_title "Dual Porosity, Finite-Difference Approximation"
|
||||
-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 0.207 Seconds.
|
||||
-------------------------------
|
||||
|
||||
41
phreeqc3-examples/ex13c.sel
Normal file
41
phreeqc3-examples/ex13c.sel
Normal file
@ -0,0 +1,41 @@
|
||||
soln dist_x Cl_mmol Na_mmol
|
||||
1 0.05 9.7683e-01 8.8829e-01
|
||||
2 0.15 9.4255e-01 6.9066e-01
|
||||
3 0.25 8.7253e-01 4.2503e-01
|
||||
4 0.35 7.2600e-01 1.9091e-01
|
||||
5 0.45 4.8246e-01 5.8021e-02
|
||||
6 0.55 2.2239e-01 1.1177e-02
|
||||
7 0.65 6.5489e-02 1.3256e-03
|
||||
8 0.75 1.1639e-02 9.3569e-05
|
||||
9 0.85 1.1350e-03 3.6065e-06
|
||||
10 0.95 4.6646e-05 5.8485e-08
|
||||
11 1.05 0.0000e+00 0.0000e+00
|
||||
12 1.15 0.0000e+00 0.0000e+00
|
||||
13 1.25 0.0000e+00 0.0000e+00
|
||||
14 1.35 0.0000e+00 0.0000e+00
|
||||
15 1.45 0.0000e+00 0.0000e+00
|
||||
16 1.55 0.0000e+00 0.0000e+00
|
||||
17 1.65 0.0000e+00 0.0000e+00
|
||||
18 1.75 0.0000e+00 0.0000e+00
|
||||
19 1.85 0.0000e+00 0.0000e+00
|
||||
20 1.95 0.0000e+00 0.0000e+00
|
||||
1 0.05 4.7101e-03 1.6916e-02
|
||||
2 0.15 1.0234e-02 4.9729e-02
|
||||
3 0.25 1.8109e-02 1.0883e-01
|
||||
4 0.35 2.9565e-02 1.9194e-01
|
||||
5 0.45 4.7408e-02 2.7841e-01
|
||||
6 0.55 7.7191e-02 3.3492e-01
|
||||
7 0.65 1.2832e-01 3.3632e-01
|
||||
8 0.75 2.1109e-01 2.8375e-01
|
||||
9 0.85 3.2572e-01 2.0251e-01
|
||||
10 0.95 4.4908e-01 1.2304e-01
|
||||
11 1.05 5.3819e-01 6.3977e-02
|
||||
12 1.15 5.5716e-01 2.8554e-02
|
||||
13 1.25 5.0158e-01 1.0943e-02
|
||||
14 1.35 3.9581e-01 3.5935e-03
|
||||
15 1.45 2.7424e-01 1.0078e-03
|
||||
16 1.55 1.6586e-01 2.4047e-04
|
||||
17 1.65 8.6688e-02 4.8621e-05
|
||||
18 1.75 3.8743e-02 8.3007e-06
|
||||
19 1.85 1.4669e-02 1.1922e-06
|
||||
20 1.95 5.0940e-03 1.5016e-07
|
||||
104
phreeqc3-examples/ex14
Normal file
104
phreeqc3-examples/ex14
Normal file
@ -0,0 +1,104 @@
|
||||
TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions
|
||||
#
|
||||
# Use phreeqc.dat
|
||||
# Dzombak and Morel (1990) aqueous and surface complexation models for arsenic
|
||||
# are defined here
|
||||
#
|
||||
SURFACE_MASTER_SPECIES
|
||||
Surf SurfOH
|
||||
SURFACE_SPECIES
|
||||
SurfOH = SurfOH
|
||||
log_k 0.0
|
||||
SurfOH + H+ = SurfOH2+
|
||||
log_k 7.29
|
||||
SurfOH = SurfO- + H+
|
||||
log_k -8.93
|
||||
SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O
|
||||
log_k 29.31
|
||||
SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O
|
||||
log_k 23.51
|
||||
SurfOH + AsO4-3 = SurfOHAsO4-3
|
||||
log_k 10.58
|
||||
SOLUTION_MASTER_SPECIES
|
||||
As H3AsO4 -1.0 74.9216 74.9216
|
||||
SOLUTION_SPECIES
|
||||
H3AsO4 = H3AsO4
|
||||
log_k 0.0
|
||||
H3AsO4 = AsO4-3 + 3H+
|
||||
log_k -20.7
|
||||
H+ + AsO4-3 = HAsO4-2
|
||||
log_k 11.50
|
||||
2H+ + AsO4-3 = H2AsO4-
|
||||
log_k 18.46
|
||||
SOLUTION 1 Brine
|
||||
pH 5.713
|
||||
pe 4.0 O2(g) -0.7
|
||||
temp 25.
|
||||
units mol/kgw
|
||||
Ca .4655
|
||||
Mg .1609
|
||||
Na 5.402
|
||||
Cl 6.642 charge
|
||||
C .00396
|
||||
S .004725
|
||||
As .025 umol/kgw
|
||||
END
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Dolomite 0.0 1.6
|
||||
Calcite 0.0 0.1
|
||||
SAVE solution 1
|
||||
# prints initial condition to the selected-output file
|
||||
SELECTED_OUTPUT
|
||||
-file ex14.sel
|
||||
-reset false
|
||||
-step
|
||||
USER_PUNCH
|
||||
-head m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
|
||||
10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+"), SURF("As", "Surf")*1000
|
||||
END
|
||||
PRINT
|
||||
# skips print of initial exchange and initial surface to the selected-output file
|
||||
-selected_out false
|
||||
EXCHANGE 1
|
||||
-equil with solution 1
|
||||
X 1.0
|
||||
SURFACE 1
|
||||
-equil solution 1
|
||||
# assumes 1/10 of iron is HFO
|
||||
SurfOH 0.07 600. 30.
|
||||
END
|
||||
SOLUTION 0 20 x precipitation
|
||||
pH 4.6
|
||||
pe 4.0 O2(g) -0.7
|
||||
temp 25.
|
||||
units mmol/kgw
|
||||
Ca .191625
|
||||
Mg .035797
|
||||
Na .122668
|
||||
Cl .133704
|
||||
C .01096
|
||||
S .235153 charge
|
||||
EQUILIBRIUM_PHASES 0
|
||||
Dolomite 0.0 1.6
|
||||
Calcite 0.0 0.1
|
||||
CO2(g) -1.5 10.
|
||||
SAVE solution 0
|
||||
END
|
||||
PRINT
|
||||
-selected_out true
|
||||
-status false
|
||||
ADVECTION
|
||||
-cells 1
|
||||
-shifts 200
|
||||
-print_frequency 200
|
||||
USER_GRAPH 1 Example 14
|
||||
-headings PV As(ppb) Ca(M) Mg(M) Na(M) pH
|
||||
-chart_title "Chemical Evolution of the Central Oklahoma Aquifer"
|
||||
-axis_titles "Pore volumes or shift number" "Log(Concentration, in ppb or molal)" "pH"
|
||||
-axis_scale x_axis 0 200
|
||||
-axis_scale y_axis 1e-6 100 auto auto Log
|
||||
10 GRAPH_X STEP_NO
|
||||
20 GRAPH_Y TOT("As") * 74.92e6, TOT("Ca"), TOT("Mg"), TOT("Na")
|
||||
30 GRAPH_SY -LA("H+")
|
||||
END
|
||||
1079
phreeqc3-examples/ex14.out
Normal file
1079
phreeqc3-examples/ex14.out
Normal file
File diff suppressed because it is too large
Load Diff
202
phreeqc3-examples/ex14.sel
Normal file
202
phreeqc3-examples/ex14.sel
Normal file
@ -0,0 +1,202 @@
|
||||
step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
|
||||
1 4.6445e-01 1.6199e-01 5.4020e+00 2.5000e-02 5.8852e+00 0.0000e+00
|
||||
1 3.4330e-04 2.4396e-04 9.3322e-02 1.5374e-03 7.2244e+00 2.5220e+00
|
||||
2 2.8378e-05 1.9029e-05 2.3438e-02 1.8099e-01 8.6638e+00 2.5218e+00
|
||||
3 1.5125e-05 9.3869e-06 1.4671e-02 1.1874e+00 9.1652e+00 2.5206e+00
|
||||
4 1.3203e-05 7.9863e-06 1.2636e-02 1.9995e+00 9.3067e+00 2.5186e+00
|
||||
5 1.2796e-05 7.6909e-06 1.1843e-02 2.3254e+00 9.3475e+00 2.5163e+00
|
||||
6 1.2832e-05 7.7187e-06 1.1443e-02 2.3686e+00 9.3517e+00 2.5139e+00
|
||||
7 1.3044e-05 7.8764e-06 1.1198e-02 2.2855e+00 9.3410e+00 2.5117e+00
|
||||
8 1.3342e-05 8.0957e-06 1.1024e-02 2.1549e+00 9.3241e+00 2.5095e+00
|
||||
9 1.3684e-05 8.3485e-06 1.0885e-02 2.0118e+00 9.3045e+00 2.5075e+00
|
||||
10 1.4056e-05 8.6224e-06 1.0764e-02 1.8704e+00 9.2840e+00 2.5056e+00
|
||||
11 1.4449e-05 8.9121e-06 1.0655e-02 1.7362e+00 9.2632e+00 2.5039e+00
|
||||
12 1.4861e-05 9.2154e-06 1.0554e-02 1.6107e+00 9.2424e+00 2.5023e+00
|
||||
13 1.5290e-05 9.5320e-06 1.0459e-02 1.4941e+00 9.2216e+00 2.5008e+00
|
||||
14 1.5738e-05 9.8619e-06 1.0370e-02 1.3860e+00 9.2011e+00 2.4994e+00
|
||||
15 1.6204e-05 1.0206e-05 1.0285e-02 1.2857e+00 9.1806e+00 2.4981e+00
|
||||
16 1.6691e-05 1.0564e-05 1.0205e-02 1.1928e+00 9.1602e+00 2.4969e+00
|
||||
17 1.7198e-05 1.0938e-05 1.0128e-02 1.1065e+00 9.1400e+00 2.4958e+00
|
||||
18 1.7728e-05 1.1329e-05 1.0055e-02 1.0264e+00 9.1198e+00 2.4948e+00
|
||||
19 1.8282e-05 1.1737e-05 9.9848e-03 9.5190e-01 9.0996e+00 2.4938e+00
|
||||
20 1.8861e-05 1.2164e-05 9.9179e-03 8.8267e-01 9.0795e+00 2.4929e+00
|
||||
21 1.9467e-05 1.2611e-05 9.8538e-03 8.1826e-01 9.0595e+00 2.4921e+00
|
||||
22 2.0103e-05 1.3079e-05 9.7923e-03 7.5833e-01 9.0394e+00 2.4914e+00
|
||||
23 2.0768e-05 1.3570e-05 9.7333e-03 7.0254e-01 9.0193e+00 2.4907e+00
|
||||
24 2.1467e-05 1.4084e-05 9.6765e-03 6.5060e-01 8.9992e+00 2.4900e+00
|
||||
25 2.2200e-05 1.4625e-05 9.6219e-03 6.0224e-01 8.9790e+00 2.4894e+00
|
||||
26 2.2971e-05 1.5193e-05 9.5693e-03 5.5721e-01 8.9588e+00 2.4889e+00
|
||||
27 2.3781e-05 1.5790e-05 9.5185e-03 5.1528e-01 8.9385e+00 2.4883e+00
|
||||
28 2.4634e-05 1.6419e-05 9.4694e-03 4.7623e-01 8.9182e+00 2.4879e+00
|
||||
29 2.5532e-05 1.7081e-05 9.4220e-03 4.3988e-01 8.8977e+00 2.4874e+00
|
||||
30 2.6478e-05 1.7779e-05 9.3760e-03 4.0605e-01 8.8772e+00 2.4870e+00
|
||||
31 2.7477e-05 1.8515e-05 9.3315e-03 3.7456e-01 8.8565e+00 2.4866e+00
|
||||
32 2.8531e-05 1.9292e-05 9.2883e-03 3.4527e-01 8.8357e+00 2.4863e+00
|
||||
33 2.9645e-05 2.0113e-05 9.2462e-03 3.1803e-01 8.8148e+00 2.4860e+00
|
||||
34 3.0822e-05 2.0981e-05 9.2053e-03 2.9271e-01 8.7938e+00 2.4857e+00
|
||||
35 3.2069e-05 2.1900e-05 9.1654e-03 2.6918e-01 8.7726e+00 2.4854e+00
|
||||
36 3.3389e-05 2.2873e-05 9.1264e-03 2.4733e-01 8.7512e+00 2.4852e+00
|
||||
37 3.4788e-05 2.3904e-05 9.0883e-03 2.2705e-01 8.7296e+00 2.4849e+00
|
||||
38 3.6272e-05 2.4998e-05 9.0509e-03 2.0824e-01 8.7079e+00 2.4847e+00
|
||||
39 3.7849e-05 2.6161e-05 9.0142e-03 1.9080e-01 8.6859e+00 2.4845e+00
|
||||
40 3.9524e-05 2.7396e-05 8.9781e-03 1.7464e-01 8.6638e+00 2.4844e+00
|
||||
41 4.1307e-05 2.8710e-05 8.9424e-03 1.5969e-01 8.6414e+00 2.4842e+00
|
||||
42 4.3204e-05 3.0109e-05 8.9072e-03 1.4586e-01 8.6188e+00 2.4841e+00
|
||||
43 4.5227e-05 3.1600e-05 8.8723e-03 1.3308e-01 8.5960e+00 2.4839e+00
|
||||
44 4.7385e-05 3.3190e-05 8.8375e-03 1.2128e-01 8.5729e+00 2.4838e+00
|
||||
45 4.9689e-05 3.4889e-05 8.8029e-03 1.1039e-01 8.5496e+00 2.4837e+00
|
||||
46 5.2151e-05 3.6704e-05 8.7684e-03 1.0036e-01 8.5260e+00 2.4836e+00
|
||||
47 5.4786e-05 3.8647e-05 8.7337e-03 9.1131e-02 8.5021e+00 2.4835e+00
|
||||
48 5.7607e-05 4.0727e-05 8.6988e-03 8.2642e-02 8.4779e+00 2.4834e+00
|
||||
49 6.0632e-05 4.2957e-05 8.6636e-03 7.4844e-02 8.4535e+00 2.4834e+00
|
||||
50 6.3879e-05 4.5350e-05 8.6280e-03 6.7692e-02 8.4287e+00 2.4833e+00
|
||||
51 6.7366e-05 4.7921e-05 8.5918e-03 6.1139e-02 8.4036e+00 2.4832e+00
|
||||
52 7.1116e-05 5.0686e-05 8.5549e-03 5.5143e-02 8.3782e+00 2.4832e+00
|
||||
53 7.5154e-05 5.3663e-05 8.5170e-03 4.9665e-02 8.3525e+00 2.4831e+00
|
||||
54 7.9505e-05 5.6870e-05 8.4782e-03 4.4666e-02 8.3264e+00 2.4831e+00
|
||||
55 8.4198e-05 6.0331e-05 8.4382e-03 4.0112e-02 8.2999e+00 2.4830e+00
|
||||
56 8.9267e-05 6.4068e-05 8.3967e-03 3.5970e-02 8.2732e+00 2.4830e+00
|
||||
57 9.4747e-05 6.8108e-05 8.3536e-03 3.2207e-02 8.2460e+00 2.4830e+00
|
||||
58 1.0068e-04 7.2479e-05 8.3087e-03 2.8796e-02 8.2185e+00 2.4829e+00
|
||||
59 1.0710e-04 7.7215e-05 8.2618e-03 2.5708e-02 8.1906e+00 2.4829e+00
|
||||
60 1.1406e-04 8.2350e-05 8.2125e-03 2.2918e-02 8.1624e+00 2.4829e+00
|
||||
61 1.2162e-04 8.7923e-05 8.1606e-03 2.0401e-02 8.1338e+00 2.4829e+00
|
||||
62 1.2983e-04 9.3976e-05 8.1057e-03 1.8135e-02 8.1048e+00 2.4828e+00
|
||||
63 1.3876e-04 1.0056e-04 8.0477e-03 1.6100e-02 8.0754e+00 2.4828e+00
|
||||
64 1.4847e-04 1.0772e-04 7.9860e-03 1.4274e-02 8.0457e+00 2.4828e+00
|
||||
65 1.5904e-04 1.1551e-04 7.9203e-03 1.2640e-02 8.0156e+00 2.4828e+00
|
||||
66 1.7055e-04 1.2400e-04 7.8503e-03 1.1180e-02 7.9852e+00 2.4828e+00
|
||||
67 1.8310e-04 1.3326e-04 7.7754e-03 9.8787e-03 7.9545e+00 2.4828e+00
|
||||
68 1.9678e-04 1.4334e-04 7.6953e-03 8.7213e-03 7.9235e+00 2.4828e+00
|
||||
69 2.1170e-04 1.5434e-04 7.6094e-03 7.6939e-03 7.8922e+00 2.4828e+00
|
||||
70 2.2795e-04 1.6633e-04 7.5173e-03 6.7838e-03 7.8607e+00 2.4828e+00
|
||||
71 2.4567e-04 1.7939e-04 7.4184e-03 5.9792e-03 7.8290e+00 2.4828e+00
|
||||
72 2.6497e-04 1.9363e-04 7.3122e-03 5.2695e-03 7.7972e+00 2.4828e+00
|
||||
73 2.8598e-04 2.0912e-04 7.1983e-03 4.6446e-03 7.7652e+00 2.4827e+00
|
||||
74 3.0883e-04 2.2596e-04 7.0761e-03 4.0956e-03 7.7332e+00 2.4827e+00
|
||||
75 3.3363e-04 2.4425e-04 6.9451e-03 3.6140e-03 7.7013e+00 2.4827e+00
|
||||
76 3.6051e-04 2.6408e-04 6.8049e-03 3.1925e-03 7.6694e+00 2.4827e+00
|
||||
77 3.8959e-04 2.8552e-04 6.6552e-03 2.8241e-03 7.6377e+00 2.4827e+00
|
||||
78 4.2095e-04 3.0865e-04 6.4957e-03 2.5027e-03 7.6063e+00 2.4827e+00
|
||||
79 4.5468e-04 3.3352e-04 6.3263e-03 2.2226e-03 7.5752e+00 2.4827e+00
|
||||
80 4.9083e-04 3.6018e-04 6.1469e-03 1.9789e-03 7.5446e+00 2.4827e+00
|
||||
81 5.2942e-04 3.8864e-04 5.9576e-03 1.7671e-03 7.5145e+00 2.4827e+00
|
||||
82 5.7044e-04 4.1888e-04 5.7588e-03 1.5832e-03 7.4850e+00 2.4827e+00
|
||||
83 6.1382e-04 4.5087e-04 5.5509e-03 1.4236e-03 7.4563e+00 2.4827e+00
|
||||
84 6.5945e-04 4.8452e-04 5.3348e-03 1.2852e-03 7.4284e+00 2.4827e+00
|
||||
85 7.0691e-04 5.1999e-04 5.1110e-03 1.1651e-03 7.4014e+00 2.4827e+00
|
||||
86 7.5562e-04 5.5750e-04 4.8807e-03 1.0607e-03 7.3753e+00 2.4827e+00
|
||||
87 8.0589e-04 5.9627e-04 4.6455e-03 9.7033e-04 7.3503e+00 2.4827e+00
|
||||
88 8.5741e-04 6.3604e-04 4.4070e-03 8.9199e-04 7.3265e+00 2.4827e+00
|
||||
89 9.0983e-04 6.7656e-04 4.1667e-03 8.2410e-04 7.3038e+00 2.4827e+00
|
||||
90 9.6276e-04 7.1752e-04 3.9262e-03 7.6524e-04 7.2824e+00 2.4827e+00
|
||||
91 1.0158e-03 7.5861e-04 3.6873e-03 7.1415e-04 7.2623e+00 2.4827e+00
|
||||
92 1.0686e-03 7.9954e-04 3.4516e-03 6.6979e-04 7.2433e+00 2.4827e+00
|
||||
93 1.1208e-03 8.3999e-04 3.2206e-03 6.3123e-04 7.2257e+00 2.4827e+00
|
||||
94 1.1719e-03 8.7967e-04 2.9958e-03 5.9767e-04 7.2093e+00 2.4827e+00
|
||||
95 1.2217e-03 9.1831e-04 2.7786e-03 5.6844e-04 7.1940e+00 2.4827e+00
|
||||
96 1.2698e-03 9.5569e-04 2.5700e-03 5.4295e-04 7.1800e+00 2.4827e+00
|
||||
97 1.3160e-03 9.9158e-04 2.3709e-03 5.2070e-04 7.1671e+00 2.4827e+00
|
||||
98 1.3601e-03 1.0258e-03 2.1821e-03 5.0126e-04 7.1552e+00 2.4827e+00
|
||||
99 1.4019e-03 1.0583e-03 2.0039e-03 4.8424e-04 7.1444e+00 2.4827e+00
|
||||
100 1.4413e-03 1.0889e-03 1.8368e-03 4.6934e-04 7.1345e+00 2.4827e+00
|
||||
101 1.4783e-03 1.1176e-03 1.6808e-03 4.5628e-04 7.1255e+00 2.4827e+00
|
||||
102 1.5129e-03 1.1444e-03 1.5358e-03 4.4482e-04 7.1173e+00 2.4827e+00
|
||||
103 1.5449e-03 1.1693e-03 1.4017e-03 4.3475e-04 7.1100e+00 2.4827e+00
|
||||
104 1.5746e-03 1.1923e-03 1.2781e-03 4.2590e-04 7.1033e+00 2.4827e+00
|
||||
105 1.6019e-03 1.2134e-03 1.1647e-03 4.1811e-04 7.0973e+00 2.4827e+00
|
||||
106 1.6270e-03 1.2328e-03 1.0608e-03 4.1125e-04 7.0919e+00 2.4827e+00
|
||||
107 1.6500e-03 1.2505e-03 9.6613e-04 4.0521e-04 7.0870e+00 2.4827e+00
|
||||
108 1.6710e-03 1.2667e-03 8.7997e-04 3.9988e-04 7.0826e+00 2.4827e+00
|
||||
109 1.6900e-03 1.2813e-03 8.0180e-04 3.9517e-04 7.0787e+00 2.4827e+00
|
||||
110 1.7074e-03 1.2946e-03 7.3103e-04 3.9102e-04 7.0752e+00 2.4827e+00
|
||||
111 1.7231e-03 1.3066e-03 6.6710e-04 3.8736e-04 7.0720e+00 2.4827e+00
|
||||
112 1.7372e-03 1.3175e-03 6.0946e-04 3.8412e-04 7.0692e+00 2.4827e+00
|
||||
113 1.7500e-03 1.3272e-03 5.5757e-04 3.8125e-04 7.0667e+00 2.4827e+00
|
||||
114 1.7616e-03 1.3359e-03 5.1093e-04 3.7872e-04 7.0645e+00 2.4827e+00
|
||||
115 1.7720e-03 1.3438e-03 4.6907e-04 3.7648e-04 7.0625e+00 2.4827e+00
|
||||
116 1.7813e-03 1.3508e-03 4.3155e-04 3.7450e-04 7.0607e+00 2.4827e+00
|
||||
117 1.7897e-03 1.3571e-03 3.9794e-04 3.7274e-04 7.0591e+00 2.4827e+00
|
||||
118 1.7972e-03 1.3627e-03 3.6788e-04 3.7119e-04 7.0577e+00 2.4827e+00
|
||||
119 1.8040e-03 1.3676e-03 3.4101e-04 3.6982e-04 7.0565e+00 2.4827e+00
|
||||
120 1.8100e-03 1.3721e-03 3.1702e-04 3.6860e-04 7.0553e+00 2.4827e+00
|
||||
121 1.8155e-03 1.3760e-03 2.9560e-04 3.6752e-04 7.0543e+00 2.4827e+00
|
||||
122 1.8203e-03 1.3795e-03 2.7650e-04 3.6656e-04 7.0535e+00 2.4827e+00
|
||||
123 1.8247e-03 1.3826e-03 2.5947e-04 3.6572e-04 7.0527e+00 2.4827e+00
|
||||
124 1.8286e-03 1.3854e-03 2.4430e-04 3.6497e-04 7.0520e+00 2.4827e+00
|
||||
125 1.8321e-03 1.3878e-03 2.3079e-04 3.6430e-04 7.0514e+00 2.4827e+00
|
||||
126 1.8352e-03 1.3900e-03 2.1876e-04 3.6372e-04 7.0508e+00 2.4827e+00
|
||||
127 1.8380e-03 1.3919e-03 2.0806e-04 3.6320e-04 7.0503e+00 2.4827e+00
|
||||
128 1.8405e-03 1.3935e-03 1.9854e-04 3.6273e-04 7.0499e+00 2.4827e+00
|
||||
129 1.8427e-03 1.3950e-03 1.9007e-04 3.6233e-04 7.0495e+00 2.4827e+00
|
||||
130 1.8448e-03 1.3963e-03 1.8254e-04 3.6196e-04 7.0492e+00 2.4827e+00
|
||||
131 1.8466e-03 1.3974e-03 1.7584e-04 3.6164e-04 7.0488e+00 2.4827e+00
|
||||
132 1.8482e-03 1.3984e-03 1.6989e-04 3.6136e-04 7.0486e+00 2.4827e+00
|
||||
133 1.8497e-03 1.3993e-03 1.6461e-04 3.6111e-04 7.0483e+00 2.4827e+00
|
||||
134 1.8510e-03 1.4000e-03 1.5991e-04 3.6088e-04 7.0481e+00 2.4827e+00
|
||||
135 1.8522e-03 1.4007e-03 1.5573e-04 3.6069e-04 7.0479e+00 2.4827e+00
|
||||
136 1.8533e-03 1.4012e-03 1.5203e-04 3.6051e-04 7.0478e+00 2.4827e+00
|
||||
137 1.8542e-03 1.4017e-03 1.4873e-04 3.6036e-04 7.0476e+00 2.4827e+00
|
||||
138 1.8551e-03 1.4021e-03 1.4581e-04 3.6022e-04 7.0475e+00 2.4827e+00
|
||||
139 1.8559e-03 1.4025e-03 1.4321e-04 3.6010e-04 7.0474e+00 2.4827e+00
|
||||
140 1.8566e-03 1.4028e-03 1.4091e-04 3.6000e-04 7.0473e+00 2.4827e+00
|
||||
141 1.8573e-03 1.4030e-03 1.3886e-04 3.5990e-04 7.0472e+00 2.4827e+00
|
||||
142 1.8579e-03 1.4032e-03 1.3704e-04 3.5982e-04 7.0471e+00 2.4827e+00
|
||||
143 1.8585e-03 1.4034e-03 1.3543e-04 3.5975e-04 7.0471e+00 2.4827e+00
|
||||
144 1.8590e-03 1.4035e-03 1.3399e-04 3.5968e-04 7.0470e+00 2.4827e+00
|
||||
145 1.8594e-03 1.4036e-03 1.3272e-04 3.5963e-04 7.0469e+00 2.4827e+00
|
||||
146 1.8599e-03 1.4037e-03 1.3159e-04 3.5958e-04 7.0469e+00 2.4827e+00
|
||||
147 1.8603e-03 1.4037e-03 1.3059e-04 3.5953e-04 7.0468e+00 2.4827e+00
|
||||
148 1.8606e-03 1.4037e-03 1.2970e-04 3.5950e-04 7.0468e+00 2.4827e+00
|
||||
149 1.8610e-03 1.4038e-03 1.2891e-04 3.5946e-04 7.0468e+00 2.4827e+00
|
||||
150 1.8613e-03 1.4037e-03 1.2821e-04 3.5943e-04 7.0467e+00 2.4827e+00
|
||||
151 1.8616e-03 1.4037e-03 1.2759e-04 3.5941e-04 7.0467e+00 2.4827e+00
|
||||
152 1.8619e-03 1.4037e-03 1.2704e-04 3.5938e-04 7.0467e+00 2.4827e+00
|
||||
153 1.8621e-03 1.4037e-03 1.2655e-04 3.5937e-04 7.0467e+00 2.4827e+00
|
||||
154 1.8624e-03 1.4036e-03 1.2611e-04 3.5935e-04 7.0467e+00 2.4827e+00
|
||||
155 1.8626e-03 1.4035e-03 1.2573e-04 3.5933e-04 7.0467e+00 2.4827e+00
|
||||
156 1.8629e-03 1.4035e-03 1.2538e-04 3.5932e-04 7.0466e+00 2.4827e+00
|
||||
157 1.8631e-03 1.4034e-03 1.2508e-04 3.5931e-04 7.0466e+00 2.4827e+00
|
||||
158 1.8633e-03 1.4033e-03 1.2481e-04 3.5930e-04 7.0466e+00 2.4827e+00
|
||||
159 1.8635e-03 1.4032e-03 1.2457e-04 3.5930e-04 7.0466e+00 2.4827e+00
|
||||
160 1.8637e-03 1.4031e-03 1.2436e-04 3.5929e-04 7.0466e+00 2.4827e+00
|
||||
161 1.8639e-03 1.4030e-03 1.2417e-04 3.5928e-04 7.0466e+00 2.4827e+00
|
||||
162 1.8640e-03 1.4030e-03 1.2400e-04 3.5928e-04 7.0466e+00 2.4827e+00
|
||||
163 1.8642e-03 1.4029e-03 1.2385e-04 3.5928e-04 7.0466e+00 2.4827e+00
|
||||
164 1.8644e-03 1.4028e-03 1.2372e-04 3.5928e-04 7.0466e+00 2.4827e+00
|
||||
165 1.8645e-03 1.4026e-03 1.2361e-04 3.5927e-04 7.0466e+00 2.4827e+00
|
||||
166 1.8647e-03 1.4025e-03 1.2350e-04 3.5927e-04 7.0466e+00 2.4827e+00
|
||||
167 1.8648e-03 1.4024e-03 1.2341e-04 3.5927e-04 7.0466e+00 2.4827e+00
|
||||
168 1.8650e-03 1.4023e-03 1.2333e-04 3.5927e-04 7.0466e+00 2.4827e+00
|
||||
169 1.8651e-03 1.4022e-03 1.2326e-04 3.5927e-04 7.0466e+00 2.4827e+00
|
||||
170 1.8653e-03 1.4021e-03 1.2319e-04 3.5927e-04 7.0466e+00 2.4827e+00
|
||||
171 1.8654e-03 1.4020e-03 1.2313e-04 3.5927e-04 7.0466e+00 2.4827e+00
|
||||
172 1.8656e-03 1.4019e-03 1.2308e-04 3.5928e-04 7.0466e+00 2.4827e+00
|
||||
173 1.8657e-03 1.4018e-03 1.2304e-04 3.5928e-04 7.0466e+00 2.4827e+00
|
||||
174 1.8658e-03 1.4017e-03 1.2300e-04 3.5928e-04 7.0466e+00 2.4827e+00
|
||||
175 1.8660e-03 1.4016e-03 1.2296e-04 3.5928e-04 7.0466e+00 2.4827e+00
|
||||
176 1.8661e-03 1.4015e-03 1.2293e-04 3.5928e-04 7.0466e+00 2.4827e+00
|
||||
177 1.8662e-03 1.4013e-03 1.2290e-04 3.5928e-04 7.0466e+00 2.4827e+00
|
||||
178 1.8663e-03 1.4012e-03 1.2288e-04 3.5929e-04 7.0466e+00 2.4827e+00
|
||||
179 1.8665e-03 1.4011e-03 1.2286e-04 3.5929e-04 7.0466e+00 2.4827e+00
|
||||
180 1.8666e-03 1.4010e-03 1.2284e-04 3.5929e-04 7.0466e+00 2.4827e+00
|
||||
181 1.8667e-03 1.4009e-03 1.2282e-04 3.5930e-04 7.0466e+00 2.4827e+00
|
||||
182 1.8668e-03 1.4008e-03 1.2280e-04 3.5930e-04 7.0466e+00 2.4827e+00
|
||||
183 1.8670e-03 1.4007e-03 1.2279e-04 3.5930e-04 7.0466e+00 2.4827e+00
|
||||
184 1.8671e-03 1.4006e-03 1.2278e-04 3.5930e-04 7.0466e+00 2.4827e+00
|
||||
185 1.8672e-03 1.4005e-03 1.2277e-04 3.5931e-04 7.0466e+00 2.4827e+00
|
||||
186 1.8673e-03 1.4004e-03 1.2276e-04 3.5931e-04 7.0466e+00 2.4827e+00
|
||||
187 1.8674e-03 1.4003e-03 1.2275e-04 3.5931e-04 7.0466e+00 2.4827e+00
|
||||
188 1.8675e-03 1.4002e-03 1.2274e-04 3.5932e-04 7.0466e+00 2.4827e+00
|
||||
189 1.8676e-03 1.4001e-03 1.2274e-04 3.5932e-04 7.0466e+00 2.4827e+00
|
||||
190 1.8678e-03 1.4000e-03 1.2273e-04 3.5932e-04 7.0466e+00 2.4827e+00
|
||||
191 1.8679e-03 1.3999e-03 1.2272e-04 3.5932e-04 7.0466e+00 2.4827e+00
|
||||
192 1.8680e-03 1.3997e-03 1.2272e-04 3.5933e-04 7.0466e+00 2.4827e+00
|
||||
193 1.8681e-03 1.3996e-03 1.2272e-04 3.5933e-04 7.0466e+00 2.4827e+00
|
||||
194 1.8682e-03 1.3995e-03 1.2271e-04 3.5933e-04 7.0466e+00 2.4827e+00
|
||||
195 1.8683e-03 1.3994e-03 1.2271e-04 3.5934e-04 7.0466e+00 2.4827e+00
|
||||
196 1.8684e-03 1.3993e-03 1.2271e-04 3.5934e-04 7.0466e+00 2.4827e+00
|
||||
197 1.8685e-03 1.3992e-03 1.2270e-04 3.5934e-04 7.0466e+00 2.4827e+00
|
||||
198 1.8686e-03 1.3991e-03 1.2270e-04 3.5935e-04 7.0467e+00 2.4827e+00
|
||||
199 1.8687e-03 1.3991e-03 1.2270e-04 3.5935e-04 7.0467e+00 2.4827e+00
|
||||
200 1.8688e-03 1.3990e-03 1.2270e-04 3.5935e-04 7.0467e+00 2.4827e+00
|
||||
203
phreeqc3-examples/ex15
Normal file
203
phreeqc3-examples/ex15
Normal file
@ -0,0 +1,203 @@
|
||||
# must use DATABASE ex15.dat
|
||||
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
|
||||
***********
|
||||
PLEASE NOTE: This problem requires database file ex15.dat!!
|
||||
***********
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
SOLUTION 0 Pulse solution with NTA and cobalt
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Nta 5.23
|
||||
Co 5.23
|
||||
Na 1000
|
||||
Cl 1000
|
||||
SOLUTION 1-10 Background solution initially filling column
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Na 1000
|
||||
Cl 1000
|
||||
COPY solution 0 100 # for use later on, and in
|
||||
COPY solution 1 101 # 20 cells model
|
||||
END
|
||||
RATES Rate expressions for the four kinetic reactions
|
||||
#
|
||||
HNTA-2
|
||||
-start
|
||||
10 Ks = 7.64e-7
|
||||
20 Ka = 6.25e-6
|
||||
30 qm = 1.407e-3/3600
|
||||
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
|
||||
50 f2 = MOL("O2")/(Ka + MOL("O2"))
|
||||
60 rate = -qm * KIN("Biomass") * f1 * f2
|
||||
70 moles = rate * TIME
|
||||
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
|
||||
90 SAVE moles
|
||||
-end
|
||||
#
|
||||
Biomass
|
||||
-start
|
||||
10 Y = 65.14
|
||||
20 b = 0.00208/3600
|
||||
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
|
||||
40 rate = -Y*rate -b*M
|
||||
50 moles = -rate * TIME
|
||||
60 if (M + moles) < 0 then moles = -M
|
||||
70 SAVE moles
|
||||
-end
|
||||
#
|
||||
Co_sorption
|
||||
-start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.07e-3
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
#
|
||||
CoNta_sorption
|
||||
-start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.33e-4
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
KINETICS 1-10 Four kinetic reactions for all cells
|
||||
HNTA-2
|
||||
-formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
|
||||
Biomass
|
||||
-formula H 0.0
|
||||
-m 1.36e-4
|
||||
Co_sorption
|
||||
-formula CoCl2
|
||||
-m 0.0
|
||||
-tol 1e-11
|
||||
CoNta_sorption
|
||||
-formula NaCoNta
|
||||
-m 0.0
|
||||
-tol 1e-11
|
||||
COPY kinetics 1 101 # to use with 20 cells
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
-file ex15.sel
|
||||
-mol Nta-3 CoNta- HNta-2 Co+2
|
||||
USER_PUNCH
|
||||
-headings hours Co_sorb CoNta_sorb Biomass
|
||||
-start
|
||||
10 punch TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
USER_GRAPH 1 Example 15
|
||||
-headings 10_cells: Co+2 CoNTA- HNTA-2 pH
|
||||
-chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Dissolved Species"
|
||||
-axis_titles "Time, in hours" "Micromoles per kilogram water" "pH"
|
||||
-axis_scale x_axis 0 75
|
||||
-axis_scale y_axis 0 4
|
||||
-axis_scale secondary_y_axis 5.799 6.8 0.2 0.1
|
||||
-plot_concentration_vs t
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4
|
||||
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4
|
||||
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4
|
||||
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
|
||||
-end
|
||||
USER_GRAPH 2 Example 15
|
||||
-headings 10_cells: Co+2 CoNTA- Biomass
|
||||
-chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Sorbed Species"
|
||||
-axis_titles "Time, in hours" "Nanomoles per kilogram water" \
|
||||
"Biomass, in milligrams per liter"
|
||||
-axis_scale x_axis 0 75
|
||||
-axis_scale y_axis 0 2
|
||||
-axis_scale secondary_y_axis 0 0.4
|
||||
-plot_concentration_vs t
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4
|
||||
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, \
|
||||
symbol_size = 4
|
||||
50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, \
|
||||
symbol_size = 4
|
||||
-end -end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
-cells 10
|
||||
-lengths 1
|
||||
-shifts 20
|
||||
-time_step 3600
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-dispersivities .05
|
||||
-correct_disp true
|
||||
-diffusion_coefficient 0.0
|
||||
-punch_cells 10
|
||||
-punch_frequency 1
|
||||
-print_cells 10
|
||||
-print_frequency 5
|
||||
|
||||
COPY solution 101 0 # initial column solution becomes influent
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
-shifts 55
|
||||
COPY cell 100 0 # for the 20 cell model...
|
||||
COPY cell 101 1-20
|
||||
END
|
||||
USER_PUNCH
|
||||
-start
|
||||
10 punch TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
-end
|
||||
USER_GRAPH 1
|
||||
-headings 20_cells: Co+2 CoNTA- HNTA-2 pH
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0
|
||||
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0
|
||||
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0
|
||||
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0
|
||||
-end
|
||||
USER_GRAPH 2
|
||||
-headings 20_cells: Co+2 CoNTA- Biomass
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0
|
||||
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0
|
||||
60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0
|
||||
-end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
-cells 20
|
||||
-lengths 0.5
|
||||
-shifts 40
|
||||
-initial_time 0
|
||||
-time_step 1800
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-dispersivities .05
|
||||
-correct_disp true
|
||||
-diffusion_coefficient 0.0
|
||||
-punch_cells 20
|
||||
-punch_frequency 2
|
||||
-print_cells 20
|
||||
-print_frequency 10
|
||||
COPY cell 101 0
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
-shifts 110
|
||||
END
|
||||
64
phreeqc3-examples/ex15.dat
Normal file
64
phreeqc3-examples/ex15.dat
Normal file
@ -0,0 +1,64 @@
|
||||
SOLUTION_MASTER_SPECIES
|
||||
C CO2 2.0 61.0173 12.0111
|
||||
Cl Cl- 0.0 Cl 35.453
|
||||
Co Co+2 0.0 58.93 58.93
|
||||
E e- 0.0 0.0 0.0
|
||||
H H+ -1. 1.008 1.008
|
||||
H(0) H2 0.0 1.008
|
||||
H(1) H+ -1. 1.008
|
||||
N NH4+ 0.0 14.0067 14.0067
|
||||
Na Na+ 0.0 Na 22.9898
|
||||
Nta Nta-3 3.0 1. 1.
|
||||
O H2O 0.0 16.00 16.00
|
||||
O(-2) H2O 0.0 18.016
|
||||
O(0) O2 0.0 16.00
|
||||
SOLUTION_SPECIES
|
||||
2H2O = O2 + 4H+ + 4e-
|
||||
log_k -86.08; -gamma 1e7 0.0
|
||||
2 H+ + 2 e- = H2
|
||||
log_k -3.15; -gamma 1e7 0.0
|
||||
H+ = H+
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
e- = e-
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
H2O = H2O
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
CO2 = CO2
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Na+ = Na+
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Cl- = Cl-
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Co+2 = Co+2
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
NH4+ = NH4+
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Nta-3 = Nta-3
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Nta-3 + 3H+ = H3Nta
|
||||
log_k 14.9; -gamma 1e7 0.0
|
||||
Nta-3 + 2H+ = H2Nta-
|
||||
log_k 13.3; -gamma 1e7 0.0
|
||||
Nta-3 + H+ = HNta-2
|
||||
log_k 10.3; -gamma 1e7 0.0
|
||||
Nta-3 + Co+2 = CoNta-
|
||||
log_k 11.7; -gamma 1e7 0.0
|
||||
2 Nta-3 + Co+2 = CoNta2-4
|
||||
log_k 14.5; -gamma 1e7 0.0
|
||||
Nta-3 + Co+2 + H2O = CoOHNta-2 + H+
|
||||
log_k 0.5; -gamma 1e7 0.0
|
||||
Co+2 + H2O = CoOH+ + H+
|
||||
log_k -9.7; -gamma 1e7 0.0
|
||||
Co+2 + 2H2O = Co(OH)2 + 2H+
|
||||
log_k -22.9; -gamma 1e7 0.0
|
||||
Co+2 + 3H2O = Co(OH)3- + 3H+
|
||||
log_k -31.5; -gamma 1e7 0.0
|
||||
CO2 + H2O = HCO3- + H+
|
||||
log_k -6.35; -gamma 1e7 0.0
|
||||
CO2 + H2O = CO3-2 + 2H+
|
||||
log_k -16.68; -gamma 1e7 0.0
|
||||
NH4+ = NH3 + H+
|
||||
log_k -9.3; -gamma 1e7 0.0
|
||||
H2O = OH- + H+
|
||||
log_k -14.0; -gamma 1e7 0.0
|
||||
END
|
||||
218
phreeqc3-examples/ex15.out
Normal file
218
phreeqc3-examples/ex15.out
Normal file
@ -0,0 +1,218 @@
|
||||
Input file: ../examples/ex15
|
||||
Output file: ex15.out
|
||||
Database file: ../examples/ex15.dat
|
||||
|
||||
------------------
|
||||
Reading data base.
|
||||
------------------
|
||||
|
||||
SOLUTION_MASTER_SPECIES
|
||||
SOLUTION_SPECIES
|
||||
END
|
||||
------------------------------------
|
||||
Reading input data for simulation 1.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
|
||||
***********
|
||||
PLEASE NOTE: This problem requires database file ex15.dat!!
|
||||
***********
|
||||
PRINT
|
||||
reset false
|
||||
status false
|
||||
SOLUTION 0 Pulse solution with NTA and cobalt
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Nta 5.23
|
||||
Co 5.23
|
||||
Na 1000
|
||||
Cl 1000
|
||||
SOLUTION 1-10 Background solution initially filling column
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Na 1000
|
||||
Cl 1000
|
||||
COPY solution 0 100 # for use later on, and in
|
||||
COPY solution 1 101 # 20 cells model
|
||||
END
|
||||
RATES Rate expressions for the four kinetic reactions
|
||||
HNTA-2
|
||||
start
|
||||
10 Ks = 7.64e-7
|
||||
20 Ka = 6.25e-6
|
||||
30 qm = 1.407e-3/3600
|
||||
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
|
||||
50 f2 = MOL("O2")/(Ka + MOL("O2"))
|
||||
60 rate = -qm * KIN("Biomass") * f1 * f2
|
||||
70 moles = rate * TIME
|
||||
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
|
||||
90 SAVE moles
|
||||
end
|
||||
Biomass
|
||||
start
|
||||
10 Y = 65.14
|
||||
20 b = 0.00208/3600
|
||||
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
|
||||
40 rate = -Y*rate -b*M
|
||||
50 moles = -rate * TIME
|
||||
60 if (M + moles) < 0 then moles = -M
|
||||
70 SAVE moles
|
||||
end
|
||||
Co_sorption
|
||||
start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.07e-3
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
end
|
||||
CoNta_sorption
|
||||
start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.33e-4
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
end
|
||||
KINETICS 1-10 Four kinetic reactions for all cells
|
||||
HNTA-2
|
||||
formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
|
||||
Biomass
|
||||
formula H 0.0
|
||||
m 1.36e-4
|
||||
Co_sorption
|
||||
formula CoCl2
|
||||
m 0.0
|
||||
tol 1e-11
|
||||
CoNta_sorption
|
||||
formula NaCoNta
|
||||
m 0.0
|
||||
tol 1e-11
|
||||
COPY kinetics 1 101 # to use with 20 cells
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
file ex15.sel
|
||||
molalities Nta-3 CoNta- HNta-2 Co+2
|
||||
USER_PUNCH
|
||||
headings hours Co_sorb CoNta_sorb Biomass
|
||||
start
|
||||
10 punch TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
USER_GRAPH 1 Example 15
|
||||
-headings 10_cells: Co+2 CoNTA- HNTA-2 pH
|
||||
-chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Dissolved Species"
|
||||
-axis_titles "Time, in hours" "Micromoles per kilogram water" "pH"
|
||||
-axis_scale x_axis 0 75
|
||||
-axis_scale y_axis 0 4
|
||||
-axis_scale secondary_y_axis 5.799 6.8 0.2 0.1
|
||||
-plot_concentration_vs t
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4
|
||||
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4
|
||||
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4
|
||||
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
|
||||
-end
|
||||
USER_GRAPH 2 Example 15
|
||||
-headings 10_cells: Co+2 CoNTA- Biomass
|
||||
-chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Sorbed Species"
|
||||
-axis_titles "Time, in hours" "Nanomoles per kilogram water" "Biomass, in milligrams per liter"
|
||||
-axis_scale x_axis 0 75
|
||||
-axis_scale y_axis 0 2
|
||||
-axis_scale secondary_y_axis 0 0.4
|
||||
-plot_concentration_vs t
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4
|
||||
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4
|
||||
50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
|
||||
-end -end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
cells 10
|
||||
lengths 1
|
||||
shifts 20
|
||||
time_step 3600
|
||||
flow_direction forward
|
||||
boundary_conditions flux flux
|
||||
dispersivities .05
|
||||
correct_disp true
|
||||
diffusion_coefficient 0.0
|
||||
punch_cells 10
|
||||
punch_frequency 1
|
||||
print_cells 10
|
||||
print_frequency 5
|
||||
COPY solution 101 0 # initial column solution becomes influent
|
||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
|
||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
shifts 55
|
||||
COPY cell 100 0 # for the 20 cell model...
|
||||
COPY cell 101 1-20
|
||||
END
|
||||
USER_PUNCH
|
||||
start
|
||||
10 punch TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
end
|
||||
USER_GRAPH 1
|
||||
-headings 20_cells: Co+2 CoNTA- HNTA-2 pH
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0
|
||||
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0
|
||||
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0
|
||||
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0
|
||||
-end
|
||||
USER_GRAPH 2
|
||||
-headings 20_cells: Co+2 CoNTA- Biomass
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0
|
||||
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0
|
||||
60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0
|
||||
-end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
cells 20
|
||||
lengths 0.5
|
||||
shifts 40
|
||||
initial_time 0
|
||||
time_step 1800
|
||||
flow_direction forward
|
||||
boundary_conditions flux flux
|
||||
dispersivities .05
|
||||
correct_disp true
|
||||
diffusion_coefficient 0.0
|
||||
punch_cells 20
|
||||
punch_frequency 2
|
||||
print_cells 20
|
||||
print_frequency 10
|
||||
COPY cell 101 0
|
||||
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.
|
||||
END
|
||||
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
|
||||
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
shifts 110
|
||||
END
|
||||
-------------------------------
|
||||
End of Run after 5.485 Seconds.
|
||||
-------------------------------
|
||||
|
||||
155
phreeqc3-examples/ex15.sel
Normal file
155
phreeqc3-examples/ex15.sel
Normal file
@ -0,0 +1,155 @@
|
||||
sim state soln dist_x time step pH pe m_Nta-3 m_CoNta- m_HNta-2 m_Co+2 hours Co_sorb CoNta_sorb Biomass
|
||||
1 transp 10 9.5 0 0 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 5.0000e-01 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
1 transp 10 9.5 3600 1 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1.5000e+00 0.0000e+00 0.0000e+00 1.3572e-04
|
||||
1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04
|
||||
1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04
|
||||
1 transp 10 9.5 14400 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.5000e+00 0.0000e+00 0.0000e+00 1.3487e-04
|
||||
1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8356e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04
|
||||
1 transp 10 9.5 21600 6 6.00019 14.3935 5.3587e-15 7.6672e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04
|
||||
1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7754e-16 1.3406e-04
|
||||
1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-13 1.8088e-10 1.6028e-08 4.1366e-10 8.5000e+00 1.5703e-13 4.8045e-14 1.3399e-04
|
||||
1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-12 1.9561e-09 5.6030e-08 1.0331e-09 9.5000e+00 4.8525e-13 5.5433e-13 1.3445e-04
|
||||
1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-12 8.0004e-09 1.1153e-07 1.6551e-09 1.0500e+01 9.8421e-13 2.4608e-12 1.3556e-04
|
||||
1 transp 10 9.5 39600 11 6.30614 14.0851 1.5152e-11 2.0272e-08 1.4940e-07 2.6695e-09 1.1500e+01 1.7623e-12 6.7849e-12 1.3707e-04
|
||||
1 transp 10 9.5 43200 12 6.35376 14.0371 1.9799e-11 4.1065e-08 1.7494e-07 4.1384e-09 1.2500e+01 2.9364e-12 1.4662e-11 1.3886e-04
|
||||
1 transp 10 9.5 46800 13 6.3909 13.9998 2.3996e-11 7.2616e-08 1.9464e-07 6.0380e-09 1.3500e+01 4.6059e-12 2.7261e-11 1.4085e-04
|
||||
1 transp 10 9.5 50400 14 6.4217 13.9688 2.7923e-11 1.1683e-07 2.1099e-07 8.3484e-09 1.4500e+01 6.8561e-12 4.5675e-11 1.4301e-04
|
||||
1 transp 10 9.5 54000 15 6.44804 13.9423 3.1619e-11 1.7515e-07 2.2486e-07 1.1052e-08 1.5500e+01 9.7615e-12 7.0827e-11 1.4533e-04
|
||||
1 transp 10 9.5 57600 16 6.47097 13.9193 3.5087e-11 2.4844e-07 2.3669e-07 1.4128e-08 1.6500e+01 1.3385e-11 1.0340e-10 1.4778e-04
|
||||
1 transp 10 9.5 61200 17 6.49117 13.8989 3.8321e-11 3.3699e-07 2.4675e-07 1.7546e-08 1.7500e+01 1.7779e-11 1.4381e-10 1.5036e-04
|
||||
1 transp 10 9.5 64800 18 6.50914 13.8808 4.1316e-11 4.4051e-07 2.5526e-07 2.1274e-08 1.8500e+01 2.2982e-11 1.9215e-10 1.5306e-04
|
||||
1 transp 10 9.5 68400 19 6.52519 13.8647 4.4065e-11 5.5820e-07 2.6236e-07 2.5276e-08 1.9500e+01 2.9022e-11 2.4826e-10 1.5586e-04
|
||||
1 transp 10 9.5 72000 20 6.53959 13.8502 4.6562e-11 6.8880e-07 2.6819e-07 2.9517e-08 2.0500e+01 3.5915e-11 3.1170e-10 1.5876e-04
|
||||
2 transp 10 9.5 72000 0 6.53959 13.8502 4.6562e-11 6.8880e-07 2.6819e-07 2.9517e-08 2.0500e+01 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
2 transp 10 9.5 75600 1 6.55254 13.8371 4.8804e-11 8.3068e-07 2.7284e-07 3.3961e-08 2.1500e+01 4.3669e-11 3.8179e-10 1.6174e-04
|
||||
2 transp 10 9.5 79200 2 6.56419 13.8254 5.0791e-11 9.8198e-07 2.7644e-07 3.8576e-08 2.2500e+01 5.2280e-11 4.5769e-10 1.6481e-04
|
||||
2 transp 10 9.5 82800 3 6.57469 13.8148 5.2526e-11 1.1406e-06 2.7905e-07 4.3329e-08 2.3500e+01 6.1739e-11 5.3842e-10 1.6796e-04
|
||||
2 transp 10 9.5 86400 4 6.58413 13.8053 5.4012e-11 1.3046e-06 2.8077e-07 4.8193e-08 2.4500e+01 7.2027e-11 6.2293e-10 1.7117e-04
|
||||
2 transp 10 9.5 90000 5 6.59263 13.7967 5.5256e-11 1.4717e-06 2.8168e-07 5.3142e-08 2.5500e+01 8.3123e-11 7.1013e-10 1.7444e-04
|
||||
2 transp 10 9.5 93600 6 6.60028 13.789 5.6269e-11 1.6400e-06 2.8183e-07 5.8153e-08 2.6500e+01 9.4998e-11 7.9893e-10 1.7778e-04
|
||||
2 transp 10 9.5 97200 7 6.60754 13.7817 5.7056e-11 1.8075e-06 2.8103e-07 6.3208e-08 2.7500e+01 1.0762e-10 8.8826e-10 1.8116e-04
|
||||
2 transp 10 9.5 100800 8 6.61795 13.7713 5.7637e-11 1.9718e-06 2.7717e-07 6.8258e-08 2.8500e+01 1.2096e-10 9.7697e-10 1.8457e-04
|
||||
2 transp 10 9.5 104400 9 6.64212 13.7473 5.8212e-11 2.1299e-06 2.6478e-07 7.3002e-08 2.9500e+01 1.3490e-10 1.0636e-09 1.8791e-04
|
||||
2 transp 10 9.5 108000 10 6.6795 13.7103 5.8949e-11 2.2783e-06 2.4602e-07 7.7114e-08 3.0500e+01 1.4924e-10 1.1465e-09 1.9109e-04
|
||||
2 transp 10 9.5 111600 11 6.69156 13.6985 5.8746e-11 2.4117e-06 2.3846e-07 8.1911e-08 3.1500e+01 1.6415e-10 1.2236e-09 1.9424e-04
|
||||
2 transp 10 9.5 115200 12 6.68638 13.7039 5.7684e-11 2.5260e-06 2.3696e-07 8.7374e-08 3.2500e+01 1.7978e-10 1.2925e-09 1.9741e-04
|
||||
2 transp 10 9.5 118800 13 6.67462 13.7157 5.6097e-11 2.6183e-06 2.3676e-07 9.3127e-08 3.3500e+01 1.9616e-10 1.3514e-09 2.0062e-04
|
||||
2 transp 10 9.5 122400 14 6.66009 13.7304 5.4144e-11 2.6860e-06 2.3630e-07 9.8982e-08 3.4500e+01 2.1330e-10 1.3987e-09 2.0387e-04
|
||||
2 transp 10 9.5 126000 15 6.64373 13.7469 5.1900e-11 2.7276e-06 2.3520e-07 1.0486e-07 3.5500e+01 2.3114e-10 1.4332e-09 2.0716e-04
|
||||
2 transp 10 9.5 129600 16 6.62579 13.7649 4.9419e-11 2.7424e-06 2.3341e-07 1.1072e-07 3.6500e+01 2.4964e-10 1.4540e-09 2.1047e-04
|
||||
2 transp 10 9.5 133200 17 6.60638 13.7845 4.6754e-11 2.7304e-06 2.3091e-07 1.1652e-07 3.7500e+01 2.6875e-10 1.4608e-09 2.1379e-04
|
||||
2 transp 10 9.5 136800 18 6.58562 13.8054 4.3956e-11 2.6927e-06 2.2772e-07 1.2223e-07 3.8500e+01 2.8841e-10 1.4537e-09 2.1712e-04
|
||||
2 transp 10 9.5 140400 19 6.56361 13.8275 4.1075e-11 2.6309e-06 2.2386e-07 1.2780e-07 3.9500e+01 3.0854e-10 1.4333e-09 2.2044e-04
|
||||
2 transp 10 9.5 144000 20 6.54047 13.8508 3.8158e-11 2.5474e-06 2.1934e-07 1.3320e-07 4.0500e+01 3.2906e-10 1.4004e-09 2.2375e-04
|
||||
2 transp 10 9.5 147600 21 6.51631 13.8751 3.5247e-11 2.4449e-06 2.1419e-07 1.3841e-07 4.1500e+01 3.4990e-10 1.3562e-09 2.2702e-04
|
||||
2 transp 10 9.5 151200 22 6.49127 13.9003 3.2379e-11 2.3266e-06 2.0845e-07 1.4337e-07 4.2500e+01 3.7097e-10 1.3021e-09 2.3026e-04
|
||||
2 transp 10 9.5 154800 23 6.46547 13.9262 2.9588e-11 2.1956e-06 2.0213e-07 1.4806e-07 4.3500e+01 3.9217e-10 1.2398e-09 2.3344e-04
|
||||
2 transp 10 9.5 158400 24 6.43907 13.9527 2.6899e-11 2.0552e-06 1.9529e-07 1.5245e-07 4.4500e+01 4.1340e-10 1.1710e-09 2.3656e-04
|
||||
2 transp 10 9.5 162000 25 6.41223 13.9797 2.4336e-11 1.9087e-06 1.8794e-07 1.5649e-07 4.5500e+01 4.3456e-10 1.0972e-09 2.3959e-04
|
||||
2 transp 10 9.5 165600 26 6.38512 14.0069 2.1913e-11 1.7589e-06 1.8013e-07 1.6016e-07 4.6500e+01 4.5554e-10 1.0202e-09 2.4253e-04
|
||||
2 transp 10 9.5 169200 27 6.35794 14.0343 1.9643e-11 1.6088e-06 1.7189e-07 1.6342e-07 4.7500e+01 4.7623e-10 9.4150e-10 2.4537e-04
|
||||
2 transp 10 9.5 172800 28 6.33089 14.0614 1.7532e-11 1.4607e-06 1.6329e-07 1.6624e-07 4.8500e+01 4.9652e-10 8.6254e-10 2.4809e-04
|
||||
2 transp 10 9.5 176400 29 6.30416 14.0883 1.5584e-11 1.3168e-06 1.5436e-07 1.6859e-07 4.9500e+01 5.1630e-10 7.8460e-10 2.5068e-04
|
||||
2 transp 10 9.5 180000 30 6.27797 14.1146 1.3798e-11 1.1788e-06 1.4516e-07 1.7047e-07 5.0500e+01 5.3545e-10 7.0877e-10 2.5312e-04
|
||||
2 transp 10 9.5 183600 31 6.25252 14.1402 1.2170e-11 1.0482e-06 1.3576e-07 1.7185e-07 5.1500e+01 5.5388e-10 6.3597e-10 2.5541e-04
|
||||
2 transp 10 9.5 187200 32 6.228 14.1648 1.0695e-11 9.2591e-07 1.2623e-07 1.7274e-07 5.2500e+01 5.7148e-10 5.6693e-10 2.5754e-04
|
||||
2 transp 10 9.5 190800 33 6.20459 14.1883 9.3648e-12 8.1273e-07 1.1666e-07 1.7316e-07 5.3500e+01 5.8818e-10 5.0219e-10 2.5949e-04
|
||||
2 transp 10 9.5 194400 34 6.18244 14.2105 8.1717e-12 7.0904e-07 1.0712e-07 1.7312e-07 5.4500e+01 6.0391e-10 4.4212e-10 2.6127e-04
|
||||
2 transp 10 9.5 198000 35 6.16167 14.2314 7.1059e-12 6.1497e-07 9.7713e-08 1.7268e-07 5.5500e+01 6.1861e-10 3.8695e-10 2.6286e-04
|
||||
2 transp 10 9.5 201600 36 6.14237 14.2508 6.1578e-12 5.3042e-07 8.8524e-08 1.7187e-07 5.6500e+01 6.3226e-10 3.3676e-10 2.6427e-04
|
||||
2 transp 10 9.5 205200 37 6.12459 14.2686 5.3178e-12 4.5509e-07 7.9641e-08 1.7075e-07 5.7500e+01 6.4483e-10 2.9149e-10 2.6550e-04
|
||||
2 transp 10 9.5 208800 38 6.10837 14.2849 4.5763e-12 3.8853e-07 7.1145e-08 1.6940e-07 5.8500e+01 6.5634e-10 2.5101e-10 2.6655e-04
|
||||
2 transp 10 9.5 212400 39 6.09369 14.2996 3.9244e-12 3.3017e-07 6.3107e-08 1.6787e-07 5.9500e+01 6.6679e-10 2.1511e-10 2.6742e-04
|
||||
2 transp 10 9.5 216000 40 6.08053 14.3129 3.3534e-12 2.7937e-07 5.5584e-08 1.6623e-07 6.0500e+01 6.7624e-10 1.8349e-10 2.6813e-04
|
||||
2 transp 10 9.5 219600 41 6.06883 14.3246 2.8552e-12 2.3545e-07 4.8619e-08 1.6454e-07 6.1500e+01 6.8474e-10 1.5585e-10 2.6869e-04
|
||||
2 transp 10 9.5 223200 42 6.05851 14.335 2.4224e-12 1.9772e-07 4.2241e-08 1.6286e-07 6.2500e+01 6.9233e-10 1.3184e-10 2.6910e-04
|
||||
2 transp 10 9.5 226800 43 6.04948 14.3441 2.0479e-12 1.6548e-07 3.6461e-08 1.6123e-07 6.3500e+01 6.9911e-10 1.1112e-10 2.6938e-04
|
||||
2 transp 10 9.5 230400 44 6.04163 14.3519 1.7253e-12 1.3809e-07 3.1277e-08 1.5969e-07 6.4500e+01 7.0513e-10 9.3326e-11 2.6955e-04
|
||||
2 transp 10 9.5 234000 45 6.03487 14.3587 1.4485e-12 1.1491e-07 2.6672e-08 1.5827e-07 6.5500e+01 7.1047e-10 7.8132e-11 2.6960e-04
|
||||
2 transp 10 9.5 237600 46 6.02908 14.3645 1.2122e-12 9.5378e-08 2.2620e-08 1.5699e-07 6.6500e+01 7.1521e-10 6.5220e-11 2.6957e-04
|
||||
2 transp 10 9.5 241200 47 6.02415 14.3695 1.0113e-12 7.8988e-08 1.9086e-08 1.5585e-07 6.7500e+01 7.1941e-10 5.4292e-11 2.6945e-04
|
||||
2 transp 10 9.5 244800 48 6.01999 14.3737 8.4110e-13 6.5277e-08 1.6027e-08 1.5485e-07 6.8500e+01 7.2315e-10 4.5082e-11 2.6926e-04
|
||||
2 transp 10 9.5 248400 49 6.01648 14.3772 6.9760e-13 5.3842e-08 1.3400e-08 1.5400e-07 6.9500e+01 7.2648e-10 3.7348e-11 2.6901e-04
|
||||
2 transp 10 9.5 252000 50 6.01355 14.3801 5.7705e-13 4.4330e-08 1.1160e-08 1.5328e-07 7.0500e+01 7.2947e-10 3.0873e-11 2.6870e-04
|
||||
2 transp 10 9.5 255600 51 6.01111 14.3826 4.7615e-13 3.6437e-08 9.2604e-09 1.5268e-07 7.1500e+01 7.3215e-10 2.5469e-11 2.6836e-04
|
||||
2 transp 10 9.5 259200 52 6.00908 14.3846 3.9198e-13 2.9901e-08 7.6592e-09 1.5220e-07 7.2500e+01 7.3458e-10 2.0972e-11 2.6798e-04
|
||||
2 transp 10 9.5 262800 53 6.00741 14.3863 3.2200e-13 2.4501e-08 6.3161e-09 1.5182e-07 7.3500e+01 7.3678e-10 1.7238e-11 2.6756e-04
|
||||
2 transp 10 9.5 266400 54 6.00603 14.3877 2.6398e-13 2.0046e-08 5.1944e-09 1.5152e-07 7.4500e+01 7.3880e-10 1.4145e-11 2.6713e-04
|
||||
2 transp 10 9.5 270000 55 6.0049 14.3888 2.1600e-13 1.6379e-08 4.2615e-09 1.5130e-07 7.5500e+01 7.4066e-10 1.1589e-11 2.6667e-04
|
||||
3 transp 20 9.75 0 0 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e-01 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
3 transp 20 9.75 3600 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1.2500e+00 0.0000e+00 0.0000e+00 1.3572e-04
|
||||
3 transp 20 9.75 7200 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.2500e+00 0.0000e+00 0.0000e+00 1.3544e-04
|
||||
3 transp 20 9.75 10800 6 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.2500e+00 0.0000e+00 0.0000e+00 1.3515e-04
|
||||
3 transp 20 9.75 14400 8 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.2500e+00 0.0000e+00 0.0000e+00 1.3487e-04
|
||||
3 transp 20 9.75 18000 10 6 14.3937 1.5238e-20 5.3049e-26 3.0403e-16 6.9464e-18 5.2500e+00 6.1742e-22 4.9718e-30 1.3459e-04
|
||||
3 transp 20 9.75 21600 12 6.00001 14.3937 1.5975e-16 4.1406e-18 3.1874e-12 5.1715e-14 6.2500e+00 6.9697e-18 4.6156e-22 1.3431e-04
|
||||
3 transp 20 9.75 25200 14 6.00099 14.3927 2.2502e-14 7.4018e-14 4.4795e-10 6.5633e-12 7.2500e+00 1.1424e-15 1.0363e-17 1.3404e-04
|
||||
3 transp 20 9.75 28800 16 6.0195 14.3741 4.3142e-13 2.8750e-11 8.2301e-09 1.3296e-10 8.2500e+00 2.6874e-14 4.0925e-15 1.3383e-04
|
||||
3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-12 6.9410e-10 4.1215e-08 5.3477e-10 9.2500e+00 1.5046e-13 1.1367e-13 1.3395e-04
|
||||
3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-12 3.8106e-09 9.2952e-08 1.0126e-09 1.0250e+01 4.0151e-13 7.6561e-13 1.3465e-04
|
||||
3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-11 1.1318e-08 1.3563e-07 1.7217e-09 1.1250e+01 8.1923e-13 2.6789e-12 1.3586e-04
|
||||
3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-11 2.5308e-08 1.6402e-07 2.8233e-09 1.2250e+01 1.4964e-12 6.7447e-12 1.3740e-04
|
||||
3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-11 4.8085e-08 1.8503e-07 4.3370e-09 1.3250e+01 2.5327e-12 1.4004e-11 1.3918e-04
|
||||
3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-11 8.1880e-08 2.0233e-07 6.2593e-09 1.4250e+01 4.0203e-12 2.5577e-11 1.4114e-04
|
||||
3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-11 1.2863e-07 2.1712e-07 8.5892e-09 1.5250e+01 6.0449e-12 4.2563e-11 1.4326e-04
|
||||
3 transp 20 9.75 57600 32 6.46311 13.9271 3.3464e-11 1.8983e-07 2.2986e-07 1.1319e-08 1.6250e+01 8.6853e-12 6.5952e-11 1.4553e-04
|
||||
3 transp 20 9.75 61200 34 6.48462 13.9055 3.6842e-11 2.6645e-07 2.4084e-07 1.4430e-08 1.7250e+01 1.2011e-11 9.6546e-11 1.4793e-04
|
||||
3 transp 20 9.75 64800 36 6.50373 13.8863 4.0006e-11 3.5884e-07 2.5026e-07 1.7897e-08 1.8250e+01 1.6082e-11 1.3490e-10 1.5046e-04
|
||||
3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-11 4.6679e-07 2.5828e-07 2.1688e-08 1.9250e+01 2.0945e-11 1.8130e-10 1.5310e-04
|
||||
3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 2.6637e-11 2.3572e-10 1.5584e-04
|
||||
4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-11 7.2569e-07 2.7053e-07 3.0100e-08 2.1250e+01 3.3181e-11 2.9788e-10 1.5869e-04
|
||||
4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-11 8.7369e-07 2.7496e-07 3.4649e-08 2.2250e+01 4.0590e-11 3.6721e-10 1.6162e-04
|
||||
4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-11 1.0315e-06 2.7837e-07 3.9378e-08 2.3250e+01 4.8869e-11 4.4295e-10 1.6463e-04
|
||||
4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-11 1.1969e-06 2.8083e-07 4.4255e-08 2.4250e+01 5.8011e-11 5.2415e-10 1.6773e-04
|
||||
4 transp 20 9.75 90000 10 6.5927 13.7967 5.5412e-11 1.3677e-06 2.8242e-07 4.9249e-08 2.5250e+01 6.8003e-11 6.0975e-10 1.7089e-04
|
||||
4 transp 20 9.75 93600 12 6.60083 13.7885 5.6614e-11 1.5416e-06 2.8320e-07 5.4332e-08 2.6250e+01 7.8824e-11 6.9861e-10 1.7412e-04
|
||||
4 transp 20 9.75 97200 14 6.60819 13.7811 5.7579e-11 1.7164e-06 2.8319e-07 5.9478e-08 2.7250e+01 9.0448e-11 7.8957e-10 1.7741e-04
|
||||
4 transp 20 9.75 100800 16 6.61729 13.7719 5.8329e-11 1.8898e-06 2.8092e-07 6.4646e-08 2.8250e+01 1.0284e-10 8.8146e-10 1.8074e-04
|
||||
4 transp 20 9.75 104400 18 6.63937 13.75 5.9056e-11 2.0592e-06 2.7033e-07 6.9572e-08 2.9250e+01 1.1593e-10 9.7301e-10 1.8406e-04
|
||||
4 transp 20 9.75 108000 20 6.67423 13.7155 5.9914e-11 2.2213e-06 2.5310e-07 7.3975e-08 3.0250e+01 1.2955e-10 1.0628e-09 1.8727e-04
|
||||
4 transp 20 9.75 111600 22 6.69436 13.6956 6.0179e-11 2.3715e-06 2.4271e-07 7.8630e-08 3.1250e+01 1.4366e-10 1.1489e-09 1.9039e-04
|
||||
4 transp 20 9.75 115200 24 6.69321 13.697 5.9460e-11 2.5051e-06 2.4044e-07 8.4061e-08 3.2250e+01 1.5844e-10 1.2293e-09 1.9351e-04
|
||||
4 transp 20 9.75 118800 26 6.68242 13.7079 5.8084e-11 2.6182e-06 2.4079e-07 8.9940e-08 3.3250e+01 1.7400e-10 1.3019e-09 1.9668e-04
|
||||
4 transp 20 9.75 122400 28 6.6682 13.7222 5.6285e-11 2.7080e-06 2.4110e-07 9.5995e-08 3.4250e+01 1.9036e-10 1.3646e-09 1.9991e-04
|
||||
4 transp 20 9.75 126000 30 6.65201 13.7385 5.4150e-11 2.7717e-06 2.4076e-07 1.0213e-07 3.5250e+01 2.0749e-10 1.4157e-09 2.0318e-04
|
||||
4 transp 20 9.75 129600 32 6.63414 13.7565 5.1734e-11 2.8078e-06 2.3968e-07 1.0829e-07 3.6250e+01 2.2538e-10 1.4540e-09 2.0649e-04
|
||||
4 transp 20 9.75 133200 34 6.6147 13.7761 4.9089e-11 2.8156e-06 2.3784e-07 1.1444e-07 3.7250e+01 2.4397e-10 1.4782e-09 2.0984e-04
|
||||
4 transp 20 9.75 136800 36 6.59379 13.7972 4.6268e-11 2.7951e-06 2.3522e-07 1.2054e-07 3.8250e+01 2.6322e-10 1.4881e-09 2.1320e-04
|
||||
4 transp 20 9.75 140400 38 6.57153 13.8196 4.3324e-11 2.7475e-06 2.3185e-07 1.2653e-07 3.9250e+01 2.8306e-10 1.4833e-09 2.1658e-04
|
||||
4 transp 20 9.75 144000 40 6.54802 13.8432 4.0310e-11 2.6746e-06 2.2771e-07 1.3239e-07 4.0250e+01 3.0343e-10 1.4644e-09 2.1995e-04
|
||||
4 transp 20 9.75 147600 42 6.52337 13.868 3.7273e-11 2.5790e-06 2.2285e-07 1.3806e-07 4.1250e+01 3.2424e-10 1.4320e-09 2.2331e-04
|
||||
4 transp 20 9.75 151200 44 6.49771 13.8938 3.4256e-11 2.4638e-06 2.1728e-07 1.4350e-07 4.2250e+01 3.4543e-10 1.3874e-09 2.2665e-04
|
||||
4 transp 20 9.75 154800 46 6.47118 13.9205 3.1300e-11 2.3322e-06 2.1104e-07 1.4867e-07 4.3250e+01 3.6688e-10 1.3320e-09 2.2994e-04
|
||||
4 transp 20 9.75 158400 48 6.44394 13.9479 2.8437e-11 2.1880e-06 2.0415e-07 1.5352e-07 4.4250e+01 3.8850e-10 1.2674e-09 2.3319e-04
|
||||
4 transp 20 9.75 162000 50 6.41614 13.9758 2.5695e-11 2.0348e-06 1.9666e-07 1.5801e-07 4.5250e+01 4.1019e-10 1.1955e-09 2.3636e-04
|
||||
4 transp 20 9.75 165600 52 6.38799 14.0041 2.3095e-11 1.8760e-06 1.8860e-07 1.6208e-07 4.6250e+01 4.3182e-10 1.1179e-09 2.3946e-04
|
||||
4 transp 20 9.75 169200 54 6.35969 14.0325 2.0653e-11 1.7151e-06 1.8001e-07 1.6570e-07 4.7250e+01 4.5328e-10 1.0367e-09 2.4246e-04
|
||||
4 transp 20 9.75 172800 56 6.33146 14.0609 1.8380e-11 1.5551e-06 1.7095e-07 1.6882e-07 4.8250e+01 4.7444e-10 9.5339e-10 2.4534e-04
|
||||
4 transp 20 9.75 176400 58 6.30355 14.0889 1.6280e-11 1.3985e-06 1.6148e-07 1.7140e-07 4.9250e+01 4.9517e-10 8.6976e-10 2.4810e-04
|
||||
4 transp 20 9.75 180000 60 6.27619 14.1164 1.4356e-11 1.2478e-06 1.5165e-07 1.7343e-07 5.0250e+01 5.1535e-10 7.8721e-10 2.5073e-04
|
||||
4 transp 20 9.75 183600 62 6.24962 14.1431 1.2605e-11 1.1048e-06 1.4156e-07 1.7487e-07 5.1250e+01 5.3485e-10 7.0701e-10 2.5319e-04
|
||||
4 transp 20 9.75 187200 64 6.22407 14.1687 1.1022e-11 9.7077e-07 1.3127e-07 1.7574e-07 5.2250e+01 5.5355e-10 6.3021e-10 2.5549e-04
|
||||
4 transp 20 9.75 190800 66 6.19973 14.1932 9.5976e-12 8.4680e-07 1.2090e-07 1.7604e-07 5.3250e+01 5.7134e-10 5.5765e-10 2.5761e-04
|
||||
4 transp 20 9.75 194400 68 6.17678 14.2162 8.3242e-12 7.3347e-07 1.1055e-07 1.7581e-07 5.4250e+01 5.8813e-10 4.8993e-10 2.5955e-04
|
||||
4 transp 20 9.75 198000 70 6.15536 14.2377 7.1909e-12 6.3103e-07 1.0033e-07 1.7509e-07 5.5250e+01 6.0384e-10 4.2747e-10 2.6129e-04
|
||||
4 transp 20 9.75 201600 72 6.13556 14.2576 6.1871e-12 5.3940e-07 9.0349e-08 1.7395e-07 5.6250e+01 6.1843e-10 3.7051e-10 2.6284e-04
|
||||
4 transp 20 9.75 205200 74 6.11746 14.2758 5.3019e-12 4.5826e-07 8.0718e-08 1.7246e-07 5.7250e+01 6.3185e-10 3.1909e-10 2.6418e-04
|
||||
4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-12 3.8709e-07 7.1536e-08 1.7070e-07 5.8250e+01 6.4410e-10 2.7315e-10 2.6534e-04
|
||||
4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-12 3.2523e-07 6.2889e-08 1.6875e-07 5.9250e+01 6.5521e-10 2.3247e-10 2.6630e-04
|
||||
4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-12 2.7189e-07 5.4844e-08 1.6671e-07 6.0250e+01 6.6519e-10 1.9677e-10 2.6709e-04
|
||||
4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-12 2.2626e-07 4.7452e-08 1.6463e-07 6.1250e+01 6.7412e-10 1.6570e-10 2.6770e-04
|
||||
4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-12 1.8750e-07 4.0743e-08 1.6260e-07 6.2250e+01 6.8205e-10 1.3887e-10 2.6816e-04
|
||||
4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-12 1.5479e-07 3.4723e-08 1.6067e-07 6.3250e+01 6.8906e-10 1.1587e-10 2.6847e-04
|
||||
4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-12 1.2734e-07 2.9385e-08 1.5887e-07 6.4250e+01 6.9524e-10 9.6273e-11 2.6865e-04
|
||||
4 transp 20 9.75 234000 90 6.02949 14.3641 1.3251e-12 1.0442e-07 2.4703e-08 1.5724e-07 6.5250e+01 7.0068e-10 7.9687e-11 2.6872e-04
|
||||
4 transp 20 9.75 237600 92 6.02419 14.3694 1.0936e-12 8.5385e-08 2.0638e-08 1.5578e-07 6.6250e+01 7.0546e-10 6.5726e-11 2.6869e-04
|
||||
4 transp 20 9.75 241200 94 6.01975 14.3739 8.9916e-13 6.9632e-08 1.7143e-08 1.5452e-07 6.7250e+01 7.0967e-10 5.4034e-11 2.6856e-04
|
||||
4 transp 20 9.75 244800 96 6.01606 14.3776 7.3665e-13 5.6647e-08 1.4164e-08 1.5343e-07 6.8250e+01 7.1338e-10 4.4288e-11 2.6837e-04
|
||||
4 transp 20 9.75 248400 98 6.01301 14.3807 6.0148e-13 4.5978e-08 1.1647e-08 1.5252e-07 6.9250e+01 7.1667e-10 3.6198e-11 2.6811e-04
|
||||
4 transp 20 9.75 252000 100 6.0105 14.3832 4.8955e-13 3.7239e-08 9.5346e-09 1.5177e-07 7.0250e+01 7.1959e-10 2.9508e-11 2.6779e-04
|
||||
4 transp 20 9.75 255600 102 6.00844 14.3853 3.9728e-13 3.0100e-08 7.7742e-09 1.5117e-07 7.1250e+01 7.2221e-10 2.3996e-11 2.6744e-04
|
||||
4 transp 20 9.75 259200 104 6.00677 14.3869 3.2151e-13 2.4282e-08 6.3157e-09 1.5069e-07 7.2250e+01 7.2457e-10 1.9469e-11 2.6704e-04
|
||||
4 transp 20 9.75 262800 106 6.00542 14.3883 2.5952e-13 1.9553e-08 5.1139e-09 1.5033e-07 7.3250e+01 7.2672e-10 1.5761e-11 2.6662e-04
|
||||
4 transp 20 9.75 266400 108 6.00432 14.3894 2.0897e-13 1.5716e-08 4.1282e-09 1.5006e-07 7.4250e+01 7.2869e-10 1.2733e-11 2.6617e-04
|
||||
4 transp 20 9.75 270000 110 6.00344 14.3903 1.6789e-13 1.2610e-08 3.3234e-09 1.4987e-07 7.5250e+01 7.3050e-10 1.0267e-11 2.6570e-04
|
||||
176
phreeqc3-examples/ex15a
Normal file
176
phreeqc3-examples/ex15a
Normal file
@ -0,0 +1,176 @@
|
||||
# must use DATABASE ex15.dat
|
||||
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
|
||||
***********
|
||||
PLEASE NOTE: This problem requires database file ex15.dat!!
|
||||
***********
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
SOLUTION 0 Pulse solution with NTA and cobalt
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Nta 5.23
|
||||
Co 5.23
|
||||
Na 1000
|
||||
Cl 1000
|
||||
SOLUTION 1-10 Background solution initially filling column
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Na 1000
|
||||
Cl 1000
|
||||
COPY solution 0 100 # for use later on, and in
|
||||
COPY solution 1 101 # 20 cells model
|
||||
END
|
||||
RATES Rate expressions for the four kinetic reactions
|
||||
#
|
||||
HNTA-2
|
||||
-start
|
||||
10 Ks = 7.64e-7
|
||||
20 Ka = 6.25e-6
|
||||
30 qm = 1.407e-3/3600
|
||||
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
|
||||
50 f2 = MOL("O2")/(Ka + MOL("O2"))
|
||||
60 rate = -qm * KIN("Biomass") * f1 * f2
|
||||
70 moles = rate * TIME
|
||||
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
|
||||
90 SAVE moles
|
||||
-end
|
||||
#
|
||||
Biomass
|
||||
-start
|
||||
10 Y = 65.14
|
||||
20 b = 0.00208/3600
|
||||
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
|
||||
40 rate = -Y*rate -b*M
|
||||
50 moles = -rate * TIME
|
||||
60 if (M + moles) < 0 then moles = -M
|
||||
70 SAVE moles
|
||||
-end
|
||||
#
|
||||
Co_sorption
|
||||
-start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.07e-3
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
#
|
||||
CoNta_sorption
|
||||
-start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.33e-4
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
KINETICS 1-10 Four kinetic reactions for all cells
|
||||
HNTA-2
|
||||
-formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
|
||||
Biomass
|
||||
-formula H 0.0
|
||||
-m 1.36e-4
|
||||
Co_sorption
|
||||
-formula CoCl2
|
||||
-m 0.0
|
||||
-tol 1e-11
|
||||
CoNta_sorption
|
||||
-formula NaCoNta
|
||||
-m 0.0
|
||||
-tol 1e-11
|
||||
COPY kinetics 1 101 # to use with 20 cells
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
-file ex15.sel
|
||||
-mol Nta-3 CoNta- HNta-2 Co+2
|
||||
USER_PUNCH
|
||||
-headings hours Co_sorb CoNta_sorb Biomass
|
||||
-start
|
||||
10 punch TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
-end
|
||||
USER_GRAPH Example 15A
|
||||
-headings 10_cells: Co+2 CoNTA- HNTA-2 pH
|
||||
-chart_title "Example 15"
|
||||
-axis_titles "Time / hours" "umol / kgw" "pH"
|
||||
-axis_scale x_axis 0 75
|
||||
-axis_scale y_axis 0 4
|
||||
-axis_scale secondary_y_axis 5.799 6.8 0.2 0.1
|
||||
-plot_concentration_vs t
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4
|
||||
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4
|
||||
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4
|
||||
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
|
||||
-end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
-cells 10
|
||||
-lengths 1
|
||||
-shifts 20
|
||||
-time_step 3600
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-dispersivities .05
|
||||
-correct_disp true
|
||||
-diffusion_coefficient 0.0
|
||||
-punch_cells 10
|
||||
-punch_frequency 1
|
||||
-print_cells 10
|
||||
-print_frequency 5
|
||||
COPY solution 101 0 # initial column solution becomes influent
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
-shifts 55
|
||||
COPY cell 100 0 # for the 20 cell model...
|
||||
COPY cell 101 1-20
|
||||
END
|
||||
USER_PUNCH
|
||||
-start
|
||||
10 punch TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
-end
|
||||
USER_GRAPH
|
||||
-headings 20_cells: Co+2 CoNTA- HNTA-2 pH
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0
|
||||
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0
|
||||
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0
|
||||
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0
|
||||
-end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
-cells 20
|
||||
-lengths 0.5
|
||||
-shifts 40
|
||||
-initial_time 0
|
||||
-time_step 1800
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-dispersivities .05
|
||||
-correct_disp true
|
||||
-diffusion_coefficient 0.0
|
||||
-punch_cells 20
|
||||
-punch_frequency 2
|
||||
-print_cells 20
|
||||
-print_frequency 10
|
||||
COPY cell 101 0
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
-shifts 110
|
||||
END
|
||||
195
phreeqc3-examples/ex15a.out
Normal file
195
phreeqc3-examples/ex15a.out
Normal file
@ -0,0 +1,195 @@
|
||||
Input file: ../examples/ex15a
|
||||
Output file: ex15a.out
|
||||
Database file: ../examples/ex15.dat
|
||||
|
||||
------------------
|
||||
Reading data base.
|
||||
------------------
|
||||
|
||||
SOLUTION_MASTER_SPECIES
|
||||
SOLUTION_SPECIES
|
||||
END
|
||||
------------------------------------
|
||||
Reading input data for simulation 1.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
|
||||
***********
|
||||
PLEASE NOTE: This problem requires database file ex15.dat!!
|
||||
***********
|
||||
PRINT
|
||||
reset false
|
||||
status false
|
||||
SOLUTION 0 Pulse solution with NTA and cobalt
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Nta 5.23
|
||||
Co 5.23
|
||||
Na 1000
|
||||
Cl 1000
|
||||
SOLUTION 1-10 Background solution initially filling column
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Na 1000
|
||||
Cl 1000
|
||||
COPY solution 0 100 # for use later on, and in
|
||||
COPY solution 1 101 # 20 cells model
|
||||
END
|
||||
RATES Rate expressions for the four kinetic reactions
|
||||
HNTA-2
|
||||
start
|
||||
10 Ks = 7.64e-7
|
||||
20 Ka = 6.25e-6
|
||||
30 qm = 1.407e-3/3600
|
||||
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
|
||||
50 f2 = MOL("O2")/(Ka + MOL("O2"))
|
||||
60 rate = -qm * KIN("Biomass") * f1 * f2
|
||||
70 moles = rate * TIME
|
||||
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
|
||||
90 SAVE moles
|
||||
end
|
||||
Biomass
|
||||
start
|
||||
10 Y = 65.14
|
||||
20 b = 0.00208/3600
|
||||
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
|
||||
40 rate = -Y*rate -b*M
|
||||
50 moles = -rate * TIME
|
||||
60 if (M + moles) < 0 then moles = -M
|
||||
70 SAVE moles
|
||||
end
|
||||
Co_sorption
|
||||
start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.07e-3
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
end
|
||||
CoNta_sorption
|
||||
start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.33e-4
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
end
|
||||
KINETICS 1-10 Four kinetic reactions for all cells
|
||||
HNTA-2
|
||||
formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
|
||||
Biomass
|
||||
formula H 0.0
|
||||
m 1.36e-4
|
||||
Co_sorption
|
||||
formula CoCl2
|
||||
m 0.0
|
||||
tol 1e-11
|
||||
CoNta_sorption
|
||||
formula NaCoNta
|
||||
m 0.0
|
||||
tol 1e-11
|
||||
COPY kinetics 1 101 # to use with 20 cells
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
file ex15.sel
|
||||
molalities Nta-3 CoNta- HNta-2 Co+2
|
||||
USER_PUNCH
|
||||
headings hours Co_sorb CoNta_sorb Biomass
|
||||
start
|
||||
10 punch TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
end
|
||||
USER_GRAPH Example 15A
|
||||
-headings 10_cells: Co+2 CoNTA- HNTA-2 pH
|
||||
-chart_title "Example 15"
|
||||
-axis_titles "Time / hours" "umol / kgw" "pH"
|
||||
-axis_scale x_axis 0 75
|
||||
-axis_scale y_axis 0 4
|
||||
-axis_scale secondary_y_axis 5.799 6.8 0.2 0.1
|
||||
-plot_concentration_vs t
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4
|
||||
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4
|
||||
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4
|
||||
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
|
||||
-end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
cells 10
|
||||
lengths 1
|
||||
shifts 20
|
||||
time_step 3600
|
||||
flow_direction forward
|
||||
boundary_conditions flux flux
|
||||
dispersivities .05
|
||||
correct_disp true
|
||||
diffusion_coefficient 0.0
|
||||
punch_cells 10
|
||||
punch_frequency 1
|
||||
print_cells 10
|
||||
print_frequency 5
|
||||
COPY solution 101 0 # initial column solution becomes influent
|
||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
|
||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
shifts 55
|
||||
COPY cell 100 0 # for the 20 cell model...
|
||||
COPY cell 101 1-20
|
||||
END
|
||||
USER_PUNCH
|
||||
start
|
||||
10 punch TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
end
|
||||
USER_GRAPH
|
||||
-headings 20_cells: Co+2 CoNTA- HNTA-2 pH
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0
|
||||
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0
|
||||
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0
|
||||
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0
|
||||
-end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
cells 20
|
||||
lengths 0.5
|
||||
shifts 40
|
||||
initial_time 0
|
||||
time_step 1800
|
||||
flow_direction forward
|
||||
boundary_conditions flux flux
|
||||
dispersivities .05
|
||||
correct_disp true
|
||||
diffusion_coefficient 0.0
|
||||
punch_cells 20
|
||||
punch_frequency 2
|
||||
print_cells 20
|
||||
print_frequency 10
|
||||
COPY cell 101 0
|
||||
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.
|
||||
END
|
||||
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
|
||||
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
shifts 110
|
||||
END
|
||||
-------------------------------
|
||||
End of Run after 5.233 Seconds.
|
||||
-------------------------------
|
||||
|
||||
176
phreeqc3-examples/ex15b
Normal file
176
phreeqc3-examples/ex15b
Normal file
@ -0,0 +1,176 @@
|
||||
# must use DATABASE ex15.dat
|
||||
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
|
||||
***********
|
||||
PLEASE NOTE: This problem requires database file ex15.dat!!
|
||||
***********
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
SOLUTION 0 Pulse solution with NTA and cobalt
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Nta 5.23
|
||||
Co 5.23
|
||||
Na 1000
|
||||
Cl 1000
|
||||
SOLUTION 1-10 Background solution initially filling column
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Na 1000
|
||||
Cl 1000
|
||||
COPY solution 0 100 # to use with 20 cells
|
||||
COPY solution 1 101
|
||||
END
|
||||
RATES Rate expressions for the four kinetic reactions
|
||||
#
|
||||
HNTA-2
|
||||
-start
|
||||
10 Ks = 7.64e-7
|
||||
20 Ka = 6.25e-6
|
||||
30 qm = 1.407e-3/3600
|
||||
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
|
||||
50 f2 = MOL("O2")/(Ka + MOL("O2"))
|
||||
60 rate = -qm * KIN("Biomass") * f1 * f2
|
||||
70 moles = rate * TIME
|
||||
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
|
||||
90 SAVE moles
|
||||
-end
|
||||
#
|
||||
Biomass
|
||||
-start
|
||||
10 Y = 65.14
|
||||
20 b = 0.00208/3600
|
||||
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
|
||||
40 rate = -Y*rate -b*M
|
||||
50 moles = -rate * TIME
|
||||
60 if (M + moles) < 0 then moles = -M
|
||||
70 SAVE moles
|
||||
-end
|
||||
#
|
||||
Co_sorption
|
||||
-start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.07e-3
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
#
|
||||
CoNta_sorption
|
||||
-start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.33e-4
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
KINETICS 1-10 Four kinetic reactions for all cells
|
||||
HNTA-2
|
||||
-formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
|
||||
Biomass
|
||||
-formula H 0.0
|
||||
-m 1.36e-4
|
||||
Co_sorption
|
||||
-formula CoCl2
|
||||
-m 0.0
|
||||
-tol 1e-11
|
||||
CoNta_sorption
|
||||
-formula NaCoNta
|
||||
-m 0.0
|
||||
-tol 1e-11
|
||||
# -cvode true; -cvode_order 3 # uncomment with 1000 times higher sorption rates
|
||||
COPY kinetics 1 101 # to use with 20 cells
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
-file ex15.sel
|
||||
-mol Nta-3 CoNta- HNta-2 Co+2
|
||||
USER_PUNCH
|
||||
-headings hours Co_sorb CoNta_sorb Biomass
|
||||
-start
|
||||
10 punch TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
-end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
-cells 10
|
||||
-lengths 1
|
||||
-shifts 20
|
||||
-time_step 3600
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-dispersivities .05
|
||||
-correct_disp true
|
||||
-diffusion_coefficient 0.0
|
||||
-punch_cells 10
|
||||
-punch_frequency 1
|
||||
-print_cells 10
|
||||
-print_frequency 5
|
||||
-warnings false
|
||||
USER_GRAPH Example 15B
|
||||
-headings 10_cells: Co+2 CoNTA- Biomass
|
||||
-chart_title "Example 15, Sorbed Species"
|
||||
-axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)"
|
||||
-axis_scale x_axis 0 75
|
||||
-axis_scale y_axis 0 2
|
||||
-axis_scale secondary_y_axis 0 0.4
|
||||
-plot_concentration_vs t
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4
|
||||
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4
|
||||
50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
|
||||
-end
|
||||
COPY solution 101 0
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
-shifts 55
|
||||
COPY cell 100 0
|
||||
COPY cell 101 1-20
|
||||
END
|
||||
USER_PUNCH
|
||||
-start
|
||||
10 punch TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
-end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
-cells 20
|
||||
-lengths 0.5
|
||||
-shifts 40
|
||||
-initial_time 0
|
||||
-time_step 1800
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-dispersivities .05
|
||||
-correct_disp true
|
||||
-diffusion_coefficient 0.0
|
||||
-punch_cells 20
|
||||
-punch_frequency 2
|
||||
-print_cells 20
|
||||
-print_frequency 10
|
||||
USER_GRAPH
|
||||
-headings 20_cells: Co+2 CoNTA- Biomass
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0
|
||||
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0
|
||||
60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0
|
||||
-end
|
||||
COPY cell 101 0
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
-shifts 110
|
||||
END
|
||||
192
phreeqc3-examples/ex15b.out
Normal file
192
phreeqc3-examples/ex15b.out
Normal file
@ -0,0 +1,192 @@
|
||||
Input file: ../examples/ex15b
|
||||
Output file: ex15b.out
|
||||
Database file: ../examples/ex15.dat
|
||||
|
||||
------------------
|
||||
Reading data base.
|
||||
------------------
|
||||
|
||||
SOLUTION_MASTER_SPECIES
|
||||
SOLUTION_SPECIES
|
||||
END
|
||||
------------------------------------
|
||||
Reading input data for simulation 1.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
|
||||
***********
|
||||
PLEASE NOTE: This problem requires database file ex15.dat!!
|
||||
***********
|
||||
PRINT
|
||||
reset false
|
||||
status false
|
||||
SOLUTION 0 Pulse solution with NTA and cobalt
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Nta 5.23
|
||||
Co 5.23
|
||||
Na 1000
|
||||
Cl 1000
|
||||
SOLUTION 1-10 Background solution initially filling column
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Na 1000
|
||||
Cl 1000
|
||||
COPY solution 0 100 # to use with 20 cells
|
||||
COPY solution 1 101
|
||||
END
|
||||
RATES Rate expressions for the four kinetic reactions
|
||||
HNTA-2
|
||||
start
|
||||
10 Ks = 7.64e-7
|
||||
20 Ka = 6.25e-6
|
||||
30 qm = 1.407e-3/3600
|
||||
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
|
||||
50 f2 = MOL("O2")/(Ka + MOL("O2"))
|
||||
60 rate = -qm * KIN("Biomass") * f1 * f2
|
||||
70 moles = rate * TIME
|
||||
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
|
||||
90 SAVE moles
|
||||
end
|
||||
Biomass
|
||||
start
|
||||
10 Y = 65.14
|
||||
20 b = 0.00208/3600
|
||||
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
|
||||
40 rate = -Y*rate -b*M
|
||||
50 moles = -rate * TIME
|
||||
60 if (M + moles) < 0 then moles = -M
|
||||
70 SAVE moles
|
||||
end
|
||||
Co_sorption
|
||||
start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.07e-3
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
end
|
||||
CoNta_sorption
|
||||
start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.33e-4
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
end
|
||||
KINETICS 1-10 Four kinetic reactions for all cells
|
||||
HNTA-2
|
||||
formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
|
||||
Biomass
|
||||
formula H 0.0
|
||||
m 1.36e-4
|
||||
Co_sorption
|
||||
formula CoCl2
|
||||
m 0.0
|
||||
tol 1e-11
|
||||
CoNta_sorption
|
||||
formula NaCoNta
|
||||
m 0.0
|
||||
tol 1e-11
|
||||
COPY kinetics 1 101 # to use with 20 cells
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
file ex15.sel
|
||||
molalities Nta-3 CoNta- HNta-2 Co+2
|
||||
USER_PUNCH
|
||||
headings hours Co_sorb CoNta_sorb Biomass
|
||||
start
|
||||
10 punch TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
cells 10
|
||||
lengths 1
|
||||
shifts 20
|
||||
time_step 3600
|
||||
flow_direction forward
|
||||
boundary_conditions flux flux
|
||||
dispersivities .05
|
||||
correct_disp true
|
||||
diffusion_coefficient 0.0
|
||||
punch_cells 10
|
||||
punch_frequency 1
|
||||
print_cells 10
|
||||
print_frequency 5
|
||||
warnings false
|
||||
USER_GRAPH Example 15B
|
||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
|
||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
|
||||
-headings 10_cells: Co+2 CoNTA- Biomass
|
||||
-chart_title "Example 15, Sorbed Species"
|
||||
-axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)"
|
||||
-axis_scale x_axis 0 75
|
||||
-axis_scale y_axis 0 2
|
||||
-axis_scale secondary_y_axis 0 0.4
|
||||
-plot_concentration_vs t
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4
|
||||
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4
|
||||
50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
|
||||
-end
|
||||
COPY solution 101 0
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
shifts 55
|
||||
COPY cell 100 0
|
||||
COPY cell 101 1-20
|
||||
END
|
||||
USER_PUNCH
|
||||
start
|
||||
10 punch TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
cells 20
|
||||
lengths 0.5
|
||||
shifts 40
|
||||
initial_time 0
|
||||
time_step 1800
|
||||
flow_direction forward
|
||||
boundary_conditions flux flux
|
||||
dispersivities .05
|
||||
correct_disp true
|
||||
diffusion_coefficient 0.0
|
||||
punch_cells 20
|
||||
punch_frequency 2
|
||||
print_cells 20
|
||||
print_frequency 10
|
||||
USER_GRAPH
|
||||
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.
|
||||
-headings 20_cells: Co+2 CoNTA- Biomass
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0
|
||||
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0
|
||||
60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0
|
||||
-end
|
||||
COPY cell 101 0
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
shifts 110
|
||||
END
|
||||
-------------------------------
|
||||
End of Run after 5.211 Seconds.
|
||||
-------------------------------
|
||||
|
||||
32
phreeqc3-examples/ex16
Normal file
32
phreeqc3-examples/ex16
Normal file
@ -0,0 +1,32 @@
|
||||
TITLE Example 16.--Inverse modeling of Sierra springs
|
||||
SOLUTION_SPREAD
|
||||
-units mmol/L
|
||||
Number pH Si Ca Mg Na K Alkalinity S(6) Cl
|
||||
1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014
|
||||
2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03
|
||||
|
||||
INVERSE_MODELING 1
|
||||
-solutions 1 2
|
||||
-uncertainty 0.025
|
||||
-range
|
||||
-phases
|
||||
Halite
|
||||
Gypsum
|
||||
Kaolinite precip
|
||||
Ca-montmorillonite precip
|
||||
CO2(g)
|
||||
Calcite
|
||||
Chalcedony precip
|
||||
Biotite dissolve
|
||||
Plagioclase dissolve
|
||||
-balances
|
||||
Ca 0.05 0.025
|
||||
PHASES
|
||||
Biotite
|
||||
KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4
|
||||
log_k 0.0 # No log_k, Inverse modeling only
|
||||
Plagioclase
|
||||
Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = \
|
||||
0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4
|
||||
log_k 0.0 # No log_k, inverse modeling only
|
||||
END
|
||||
449
phreeqc3-examples/ex16.out
Normal file
449
phreeqc3-examples/ex16.out
Normal file
@ -0,0 +1,449 @@
|
||||
Input file: ../examples/ex16
|
||||
Output file: ex16.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 16.--Inverse modeling of Sierra springs
|
||||
SOLUTION_SPREAD
|
||||
units mmol/L
|
||||
Number pH Si Ca Mg Na K Alkalinity S(6) Cl
|
||||
1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014
|
||||
2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03
|
||||
INVERSE_MODELING 1
|
||||
solutions 1 2
|
||||
uncertainty 0.025
|
||||
range
|
||||
phases
|
||||
Halite
|
||||
Gypsum
|
||||
Kaolinite precip
|
||||
Ca-montmorillonite precip
|
||||
CO2(g)
|
||||
Calcite
|
||||
Chalcedony precip
|
||||
Biotite dissolve
|
||||
Plagioclase dissolve
|
||||
balances
|
||||
Ca 0.05 0.025
|
||||
PHASES
|
||||
Biotite
|
||||
KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4
|
||||
log_k 0.0 # No log_k, Inverse modeling only
|
||||
Plagioclase
|
||||
Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = 0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4
|
||||
log_k 0.0 # No log_k, inverse modeling only
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 16.--Inverse modeling of Sierra springs
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1.
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
Alkalinity 3.280e-04 3.280e-04
|
||||
Ca 7.800e-05 7.800e-05
|
||||
Cl 1.400e-05 1.400e-05
|
||||
K 2.800e-05 2.800e-05
|
||||
Mg 2.900e-05 2.900e-05
|
||||
Na 1.340e-04 1.340e-04
|
||||
S(6) 1.000e-05 1.000e-05
|
||||
Si 2.730e-04 2.730e-04
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 6.200
|
||||
pe = 4.000
|
||||
Specific Conductance (µS/cm, 25°C) = 37
|
||||
Density (g/cm³) = 0.99708
|
||||
Volume (L) = 1.00300
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 4.852e-04
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total carbon (mol/kg) = 7.825e-04
|
||||
Total CO2 (mol/kg) = 7.825e-04
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = 1.400e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90
|
||||
Iterations = 7
|
||||
Total H = 1.110139e+02
|
||||
Total O = 5.550924e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 6.465e-07 6.310e-07 -6.189 -6.200 -0.011 0.00
|
||||
OH- 1.645e-08 1.604e-08 -7.784 -7.795 -0.011 -4.12
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||
C(4) 7.825e-04
|
||||
CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 34.43
|
||||
HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.67
|
||||
CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66
|
||||
MgHCO3+ 1.003e-07 9.781e-08 -6.999 -7.010 -0.011 5.47
|
||||
CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -5.31
|
||||
NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 1.80
|
||||
(CO2)2 3.783e-09 3.784e-09 -8.422 -8.422 0.000 68.87
|
||||
CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60
|
||||
MgCO3 5.928e-10 5.929e-10 -9.227 -9.227 0.000 -17.09
|
||||
NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -1.04
|
||||
Ca 7.800e-05
|
||||
Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17
|
||||
CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66
|
||||
CaSO4 1.110e-07 1.111e-07 -6.954 -6.954 0.000 7.50
|
||||
CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60
|
||||
CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 (0)
|
||||
CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0)
|
||||
Cl 1.400e-05
|
||||
Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07
|
||||
H(0) 5.636e-24
|
||||
H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 28.61
|
||||
K 2.800e-05
|
||||
K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 9.00
|
||||
KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 34.10
|
||||
Mg 2.900e-05
|
||||
Mg+2 2.885e-05 2.612e-05 -4.540 -4.583 -0.043 -21.86
|
||||
MgHCO3+ 1.003e-07 9.781e-08 -6.999 -7.010 -0.011 5.47
|
||||
MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84
|
||||
MgCO3 5.928e-10 5.929e-10 -9.227 -9.227 0.000 -17.09
|
||||
MgOH+ 1.541e-10 1.503e-10 -9.812 -9.823 -0.011 (0)
|
||||
Na 1.340e-04
|
||||
Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011 -1.49
|
||||
NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 1.80
|
||||
NaSO4- 5.970e-09 5.823e-09 -8.224 -8.235 -0.011 13.66
|
||||
NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -1.04
|
||||
NaOH 2.096e-22 2.096e-22 -21.679 -21.679 0.000 (0)
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40
|
||||
S(6) 1.000e-05
|
||||
SO4-2 9.827e-06 8.892e-06 -5.008 -5.051 -0.043 14.48
|
||||
CaSO4 1.110e-07 1.111e-07 -6.954 -6.954 0.000 7.50
|
||||
MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84
|
||||
NaSO4- 5.970e-09 5.823e-09 -8.224 -8.235 -0.011 13.66
|
||||
KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 34.10
|
||||
HSO4- 5.594e-10 5.455e-10 -9.252 -9.263 -0.011 40.27
|
||||
CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0)
|
||||
Si 2.730e-04
|
||||
H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08
|
||||
H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96
|
||||
H2SiO4-2 7.598e-15 6.877e-15 -14.119 -14.163 -0.043 (0)
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
Anhydrite -4.93 -9.20 -4.28 CaSO4
|
||||
Aragonite -3.44 -11.78 -8.34 CaCO3
|
||||
Calcite -3.30 -11.78 -8.48 CaCO3
|
||||
Chalcedony -0.01 -3.56 -3.55 SiO2
|
||||
Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -1.87 -3.34 -1.47 CO2
|
||||
Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2
|
||||
Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O
|
||||
H2(g) -20.45 -23.55 -3.10 H2
|
||||
H2O(g) -1.50 -0.00 1.50 H2O
|
||||
Halite -10.32 -8.75 1.57 NaCl
|
||||
O2(g) -42.39 -45.28 -2.89 O2
|
||||
Quartz 0.42 -3.56 -3.98 SiO2
|
||||
Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O
|
||||
SiO2(a) -0.85 -3.56 -2.71 SiO2
|
||||
Sylvite -10.33 -9.43 0.90 KCl
|
||||
Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
Initial solution 2.
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
Alkalinity 8.951e-04 8.951e-04
|
||||
Ca 2.600e-04 2.600e-04
|
||||
Cl 3.000e-05 3.000e-05
|
||||
K 4.000e-05 4.000e-05
|
||||
Mg 7.101e-05 7.101e-05
|
||||
Na 2.590e-04 2.590e-04
|
||||
S(6) 2.500e-05 2.500e-05
|
||||
Si 4.100e-04 4.100e-04
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 6.800
|
||||
pe = 4.000
|
||||
Specific Conductance (µS/cm, 25°C) = 94
|
||||
Density (g/cm³) = 0.99712
|
||||
Volume (L) = 1.00301
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.314e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total carbon (mol/kg) = 1.199e-03
|
||||
Total CO2 (mol/kg) = 1.199e-03
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = -1.400e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73
|
||||
Iterations = 6
|
||||
Total H = 1.110150e+02
|
||||
Total O = 5.551125e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 0.00
|
||||
OH- 6.652e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||
C(4) 1.199e-03
|
||||
HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.69
|
||||
CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 34.43
|
||||
CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68
|
||||
MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48
|
||||
CO3-2 2.972e-07 2.532e-07 -6.527 -6.596 -0.069 -5.25
|
||||
NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 1.80
|
||||
CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60
|
||||
MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 0.000 -17.09
|
||||
(CO2)2 1.707e-09 1.707e-09 -8.768 -8.768 0.000 68.87
|
||||
NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -1.02
|
||||
Ca 2.600e-04
|
||||
Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13
|
||||
CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68
|
||||
CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50
|
||||
CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60
|
||||
CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0)
|
||||
CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0)
|
||||
Cl 3.000e-05
|
||||
Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08
|
||||
H(0) 3.555e-25
|
||||
H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61
|
||||
K 4.000e-05
|
||||
K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.01
|
||||
KSO4- 5.713e-09 5.489e-09 -8.243 -8.261 -0.017 34.11
|
||||
Mg 7.101e-05
|
||||
Mg+2 7.008e-05 5.977e-05 -4.154 -4.224 -0.069 -21.81
|
||||
MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48
|
||||
MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84
|
||||
MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 0.000 -17.09
|
||||
MgOH+ 1.424e-09 1.369e-09 -8.846 -8.864 -0.017 (0)
|
||||
Na 2.590e-04
|
||||
Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.47
|
||||
NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 1.80
|
||||
NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 13.77
|
||||
NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -1.02
|
||||
NaOH 1.587e-21 1.588e-21 -20.799 -20.799 0.000 (0)
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40
|
||||
S(6) 2.500e-05
|
||||
SO4-2 2.389e-05 2.034e-05 -4.622 -4.692 -0.070 14.53
|
||||
CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50
|
||||
MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84
|
||||
NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 13.77
|
||||
KSO4- 5.713e-09 5.489e-09 -8.243 -8.261 -0.017 34.11
|
||||
HSO4- 3.265e-10 3.135e-10 -9.486 -9.504 -0.018 40.28
|
||||
CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0)
|
||||
Si 4.100e-04
|
||||
H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08
|
||||
H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98
|
||||
H2SiO4-2 1.920e-13 1.636e-13 -12.717 -12.786 -0.069 (0)
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
Anhydrite -4.07 -8.35 -4.28 CaSO4
|
||||
Aragonite -1.92 -10.26 -8.34 CaCO3
|
||||
Calcite -1.78 -10.26 -8.48 CaCO3
|
||||
Chalcedony 0.16 -3.39 -3.55 SiO2
|
||||
Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -2.05 -3.52 -1.47 CO2
|
||||
Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2
|
||||
Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O
|
||||
H2(g) -21.65 -24.75 -3.10 H2
|
||||
H2O(g) -1.50 -0.00 1.50 H2O
|
||||
Halite -9.71 -8.14 1.57 NaCl
|
||||
O2(g) -39.99 -42.88 -2.89 O2
|
||||
Quartz 0.59 -3.39 -3.98 SiO2
|
||||
Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O
|
||||
SiO2(a) -0.68 -3.39 -2.71 SiO2
|
||||
Sylvite -9.86 -8.96 0.90 KCl
|
||||
Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
---------------------------------------------
|
||||
Beginning of inverse modeling 1 calculations.
|
||||
---------------------------------------------
|
||||
|
||||
Using Cl1 standard precision optimization routine.
|
||||
|
||||
Solution 1:
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 6.200e+00 + 0.000e+00 = 6.200e+00
|
||||
Al 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04
|
||||
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
C(4) 7.825e-04 + 0.000e+00 = 7.825e-04
|
||||
Ca 7.800e-05 + -2.550e-06 = 7.545e-05
|
||||
Cl 1.400e-05 + 0.000e+00 = 1.400e-05
|
||||
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
K 2.800e-05 + -7.000e-07 = 2.730e-05
|
||||
Mg 2.900e-05 + 0.000e+00 = 2.900e-05
|
||||
Na 1.340e-04 + 0.000e+00 = 1.340e-04
|
||||
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(6) 1.000e-05 + 0.000e+00 = 1.000e-05
|
||||
Si 2.730e-04 + 0.000e+00 = 2.730e-04
|
||||
|
||||
Solution 2:
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 6.800e+00 + 0.000e+00 = 6.800e+00
|
||||
Al 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
Alkalinity 8.951e-04 + -1.480e-05 = 8.803e-04
|
||||
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
C(4) 1.199e-03 + 0.000e+00 = 1.199e-03
|
||||
Ca 2.600e-04 + 0.000e+00 = 2.600e-04
|
||||
Cl 3.000e-05 + 0.000e+00 = 3.000e-05
|
||||
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
K 4.000e-05 + 1.000e-06 = 4.100e-05
|
||||
Mg 7.101e-05 + -8.979e-07 = 7.011e-05
|
||||
Na 2.590e-04 + 0.000e+00 = 2.590e-04
|
||||
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(6) 2.500e-05 + 0.000e+00 = 2.500e-05
|
||||
Si 4.100e-04 + 0.000e+00 = 4.100e-04
|
||||
|
||||
Solution fractions: Minimum Maximum
|
||||
Solution 1 1.000e+00 1.000e+00 1.000e+00
|
||||
Solution 2 1.000e+00 1.000e+00 1.000e+00
|
||||
|
||||
Phase mole transfers: Minimum Maximum
|
||||
Halite 1.600e-05 1.490e-05 1.710e-05 NaCl
|
||||
Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O
|
||||
Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4
|
||||
Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH)2
|
||||
CO2(g) 3.006e-04 2.363e-04 3.655e-04 CO2
|
||||
Calcite 1.161e-04 1.007e-04 1.309e-04 CaCO3
|
||||
Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2
|
||||
Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8
|
||||
|
||||
Redox mole transfers:
|
||||
|
||||
Sum of residuals (epsilons in documentation): 4.821e+00
|
||||
Sum of delta/uncertainty limit: 4.821e+00
|
||||
Maximum fractional error in element concentration: 3.269e-02
|
||||
|
||||
Model contains minimum number of phases.
|
||||
===============================================================================
|
||||
|
||||
|
||||
Solution 1:
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 6.200e+00 + 0.000e+00 = 6.200e+00
|
||||
Al 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04
|
||||
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
C(4) 7.825e-04 + 0.000e+00 = 7.825e-04
|
||||
Ca 7.800e-05 + -2.550e-06 = 7.545e-05
|
||||
Cl 1.400e-05 + 0.000e+00 = 1.400e-05
|
||||
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
K 2.800e-05 + -7.000e-07 = 2.730e-05
|
||||
Mg 2.900e-05 + 0.000e+00 = 2.900e-05
|
||||
Na 1.340e-04 + 0.000e+00 = 1.340e-04
|
||||
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(6) 1.000e-05 + 0.000e+00 = 1.000e-05
|
||||
Si 2.730e-04 + 0.000e+00 = 2.730e-04
|
||||
|
||||
Solution 2:
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 6.800e+00 + 0.000e+00 = 6.800e+00
|
||||
Al 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
Alkalinity 8.951e-04 + -1.480e-05 = 8.803e-04
|
||||
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
C(4) 1.199e-03 + 0.000e+00 = 1.199e-03
|
||||
Ca 2.600e-04 + 0.000e+00 = 2.600e-04
|
||||
Cl 3.000e-05 + 0.000e+00 = 3.000e-05
|
||||
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
K 4.000e-05 + 1.000e-06 = 4.100e-05
|
||||
Mg 7.101e-05 + -8.980e-07 = 7.011e-05
|
||||
Na 2.590e-04 + 0.000e+00 = 2.590e-04
|
||||
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(6) 2.500e-05 + 0.000e+00 = 2.500e-05
|
||||
Si 4.100e-04 + 0.000e+00 = 4.100e-04
|
||||
|
||||
Solution fractions: Minimum Maximum
|
||||
Solution 1 1.000e+00 1.000e+00 1.000e+00
|
||||
Solution 2 1.000e+00 1.000e+00 1.000e+00
|
||||
|
||||
Phase mole transfers: Minimum Maximum
|
||||
Halite 1.600e-05 1.490e-05 1.710e-05 NaCl
|
||||
Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O
|
||||
Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4
|
||||
CO2(g) 3.140e-04 2.490e-04 3.795e-04 CO2
|
||||
Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3
|
||||
Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2
|
||||
Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2
|
||||
Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8
|
||||
|
||||
Redox mole transfers:
|
||||
|
||||
Sum of residuals (epsilons in documentation): 4.821e+00
|
||||
Sum of delta/uncertainty limit: 4.821e+00
|
||||
Maximum fractional error in element concentration: 3.269e-02
|
||||
|
||||
Model contains minimum number of phases.
|
||||
===============================================================================
|
||||
|
||||
|
||||
Summary of inverse modeling:
|
||||
|
||||
Number of models found: 2
|
||||
Number of minimal models found: 2
|
||||
Number of infeasible sets of phases saved: 20
|
||||
Number of calls to cl1: 62
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.019 Seconds.
|
||||
-------------------------------
|
||||
|
||||
43
phreeqc3-examples/ex17
Normal file
43
phreeqc3-examples/ex17
Normal file
@ -0,0 +1,43 @@
|
||||
#must use DATABASE pitzer.dat
|
||||
TITLE Example 17.--Inverse modeling of Black Sea water evaporation
|
||||
SOLUTION 1 Black Sea water
|
||||
units mg/L
|
||||
density 1.014
|
||||
pH 8.0 # estimated
|
||||
Ca 233
|
||||
Mg 679
|
||||
Na 5820
|
||||
K 193
|
||||
S(6) 1460
|
||||
Cl 10340
|
||||
Br 35
|
||||
C 1 CO2(g) -3.5
|
||||
SOLUTION 2 Composition during halite precipitation
|
||||
units mg/L
|
||||
density 1.271
|
||||
pH 5.0 # estimated
|
||||
Ca 0.0
|
||||
Mg 50500
|
||||
Na 55200
|
||||
K 15800
|
||||
S(6) 76200
|
||||
Cl 187900
|
||||
Br 2670
|
||||
C 1 CO2(g) -3.5
|
||||
INVERSE_MODELING
|
||||
-solution 1 2
|
||||
-uncertainties .025
|
||||
-range
|
||||
-balances
|
||||
Br
|
||||
K
|
||||
Mg
|
||||
-phases
|
||||
H2O(g) pre
|
||||
Calcite pre
|
||||
CO2(g) pre
|
||||
Gypsum pre
|
||||
Halite pre
|
||||
Glauberite pre
|
||||
Polyhalite pre
|
||||
END
|
||||
373
phreeqc3-examples/ex17.out
Normal file
373
phreeqc3-examples/ex17.out
Normal file
@ -0,0 +1,373 @@
|
||||
Input file: ../examples/ex17
|
||||
Output file: ex17.out
|
||||
Database file: ../database/pitzer.dat
|
||||
|
||||
------------------
|
||||
Reading data base.
|
||||
------------------
|
||||
|
||||
SOLUTION_MASTER_SPECIES
|
||||
SOLUTION_SPECIES
|
||||
PHASES
|
||||
PITZER
|
||||
EXCHANGE_MASTER_SPECIES
|
||||
EXCHANGE_SPECIES
|
||||
SURFACE_MASTER_SPECIES
|
||||
SURFACE_SPECIES
|
||||
END
|
||||
------------------------------------
|
||||
Reading input data for simulation 1.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 17.--Inverse modeling of Black Sea water evaporation
|
||||
SOLUTION 1 Black Sea water
|
||||
units mg/L
|
||||
density 1.014
|
||||
pH 8.0 # estimated
|
||||
Ca 233
|
||||
Mg 679
|
||||
Na 5820
|
||||
K 193
|
||||
S(6) 1460
|
||||
Cl 10340
|
||||
Br 35
|
||||
C 1 CO2(g) -3.5
|
||||
SOLUTION 2 Composition during halite precipitation
|
||||
units mg/L
|
||||
density 1.271
|
||||
pH 5.0 # estimated
|
||||
Ca 0.0
|
||||
Mg 50500
|
||||
Na 55200
|
||||
K 15800
|
||||
S(6) 76200
|
||||
Cl 187900
|
||||
Br 2670
|
||||
C 1 CO2(g) -3.5
|
||||
INVERSE_MODELING
|
||||
solutions 1 2
|
||||
uncertainties .025
|
||||
range
|
||||
balances
|
||||
Br
|
||||
K
|
||||
Mg
|
||||
phases
|
||||
H2O(g) pre
|
||||
Calcite pre
|
||||
CO2(g) pre
|
||||
Gypsum pre
|
||||
Halite pre
|
||||
Glauberite pre
|
||||
Polyhalite pre
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 17.--Inverse modeling of Black Sea water evaporation
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1. Black Sea water
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
Br 4.401e-04 4.401e-04
|
||||
C 7.375e-04 7.375e-04 Equilibrium with CO2(g)
|
||||
Ca 5.841e-03 5.841e-03
|
||||
Cl 2.930e-01 2.930e-01
|
||||
K 4.960e-03 4.960e-03
|
||||
Mg 2.807e-02 2.807e-02
|
||||
Na 2.544e-01 2.544e-01
|
||||
S(6) 1.527e-02 1.527e-02
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.000
|
||||
pe = 4.000
|
||||
Specific Conductance (µS/cm, 25°C) = 30387
|
||||
Density (g/cm³) = 1.01092
|
||||
Volume (L) = 1.00789
|
||||
Activity of water = 0.990
|
||||
Ionic strength (mol/kgw) = 3.751e-01
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 7.601e-04
|
||||
Total CO2 (mol/kg) = 7.375e-04
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = 2.359e-03
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36
|
||||
Iterations = 8
|
||||
Gamma iterations = 3
|
||||
Osmotic coefficient = 0.89867
|
||||
Density of water = 0.99704
|
||||
Total H = 1.110131e+02
|
||||
Total O = 5.556951e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
MacInnes MacInnes
|
||||
MacInnes Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 1.669e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15
|
||||
H+ 1.290e-08 1.000e-08 -7.890 -8.000 -0.110 0.00
|
||||
H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000 18.07
|
||||
Br 4.401e-04
|
||||
Br- 4.401e-04 3.007e-04 -3.356 -3.522 -0.165 25.07
|
||||
C(4) 7.375e-04
|
||||
HCO3- 6.974e-04 4.854e-04 -3.157 -3.314 -0.157 25.91
|
||||
CO3-2 1.577e-05 2.223e-06 -4.802 -5.653 -0.851 -1.35
|
||||
MgCO3 1.412e-05 1.412e-05 -4.850 -4.850 0.000 -17.09
|
||||
CO2 1.018e-05 1.076e-05 -4.992 -4.968 0.024 34.43
|
||||
Ca 5.841e-03
|
||||
Ca+2 5.841e-03 1.446e-03 -2.233 -2.840 -0.606 -16.97
|
||||
Cl 2.930e-01
|
||||
Cl- 2.930e-01 1.964e-01 -0.533 -0.707 -0.174 18.61
|
||||
K 4.960e-03
|
||||
K+ 4.960e-03 3.419e-03 -2.305 -2.466 -0.162 9.48
|
||||
Mg 2.807e-02
|
||||
Mg+2 2.805e-02 7.498e-03 -1.552 -2.125 -0.573 -20.69
|
||||
MgCO3 1.412e-05 1.412e-05 -4.850 -4.850 0.000 -17.09
|
||||
MgOH+ 1.241e-06 1.153e-06 -5.906 -5.938 -0.032 (0)
|
||||
Na 2.544e-01
|
||||
Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74
|
||||
S(6) 1.527e-02
|
||||
SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.32
|
||||
HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
Anhydrite -1.27 -5.52 -4.25 CaSO4
|
||||
Aragonite -0.27 -8.49 -8.22 CaCO3
|
||||
Arcanite -5.73 -7.61 -1.88 K2SO4
|
||||
Artinite -3.25 16.41 19.66 Mg2CO3(OH)2:3H2O
|
||||
Bischofite -8.16 -3.56 4.59 MgCl2:6H2O
|
||||
Bloedite -6.63 -8.98 -2.35 Na2Mg(SO4)2:4H2O
|
||||
Brucite -3.24 -14.12 -10.88 Mg(OH)2
|
||||
Burkeite -14.66 -15.43 -0.77 Na6CO3(SO4)2
|
||||
Calcite 0.01 -8.49 -8.50 CaCO3
|
||||
Carnallite -11.16 -6.74 4.42 KMgCl3:6H2O
|
||||
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
|
||||
Dolomite 0.81 -16.27 -17.08 CaMg(CO3)2
|
||||
Epsomite -2.99 -4.84 -1.85 MgSO4:7H2O
|
||||
Gaylussite -6.22 -15.64 -9.42 CaNa2(CO3)2:5H2O
|
||||
Glaserite -9.69 -13.50 -3.80 NaK3(SO4)2
|
||||
Glauberite -4.32 -9.67 -5.35 Na2Ca(SO4)2
|
||||
Goergeyite -5.85 -35.22 -29.37 K2Ca5(SO4)6H2O
|
||||
Gypsum -0.93 -5.53 -4.60 CaSO4:2H2O
|
||||
H2O(g) -1.51 -0.00 1.50 H2O
|
||||
Halite -3.02 -1.44 1.58 NaCl
|
||||
Hexahydrite -3.26 -4.83 -1.57 MgSO4:6H2O
|
||||
Huntite -0.71 9.53 10.24 CaMg3(CO3)4
|
||||
Kainite -7.80 -7.99 -0.19 KMgClSO4:3H2O
|
||||
Kalicinite -6.18 -16.12 -9.94 KHCO3
|
||||
Kieserite -4.54 -4.81 -0.27 MgSO4:H2O
|
||||
Labile_S -8.16 -13.83 -5.67 Na4Ca(SO4)3:2H2O
|
||||
Leonhardite -3.94 -4.82 -0.89 MgSO4:4H2O
|
||||
Leonite -8.46 -12.44 -3.98 K2Mg(SO4)2:4H2O
|
||||
Magnesite 0.06 -7.78 -7.83 MgCO3
|
||||
MgCl2_2H2O -18.10 -3.55 14.56 MgCl2:2H2O
|
||||
MgCl2_4H2O -10.53 -3.56 6.98 MgCl2:4H2O
|
||||
Mirabilite -2.96 -4.20 -1.24 Na2SO4:10H2O
|
||||
Misenite -75.69 -86.50 -10.81 K8H6(SO4)7
|
||||
Nahcolite -3.65 -14.39 -10.74 NaHCO3
|
||||
Natron -6.34 -7.17 -0.82 Na2CO3:10H2O
|
||||
Nesquehonite -2.62 -7.79 -5.17 MgCO3:3H2O
|
||||
Pentahydrite -3.54 -4.83 -1.28 MgSO4:5H2O
|
||||
Pirssonite -6.39 -15.63 -9.23 Na2Ca(CO3)2:2H2O
|
||||
Polyhalite -9.73 -23.47 -13.74 K2MgCa2(SO4)4:2H2O
|
||||
Portlandite -9.65 -14.84 -5.19 Ca(OH)2
|
||||
Schoenite -8.12 -12.44 -4.33 K2Mg(SO4)2:6H2O
|
||||
Sylvite -4.07 -3.17 0.90 KCl
|
||||
Syngenite -6.71 -13.14 -6.43 K2Ca(SO4)2:H2O
|
||||
Thenardite -3.85 -4.15 -0.30 Na2SO4
|
||||
Trona -10.14 -21.52 -11.38 Na3H(CO3)2:2H2O
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
Initial solution 2. Composition during halite precipitation
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
Br 3.785e-02 3.785e-02
|
||||
C 6.950e-06 6.950e-06 Equilibrium with CO2(g)
|
||||
Cl 6.004e+00 6.004e+00
|
||||
K 4.578e-01 4.578e-01
|
||||
Mg 2.354e+00 2.354e+00
|
||||
Na 2.720e+00 2.720e+00
|
||||
S(6) 8.986e-01 8.986e-01
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 5.000
|
||||
pe = 4.000
|
||||
Specific Conductance (µS/cm, 25°C) = 187052
|
||||
Density (g/cm³) = 1.27230
|
||||
Volume (L) = 1.13169
|
||||
Activity of water = 0.678
|
||||
Ionic strength (mol/kgw) = 1.111e+01
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 7.522e-06
|
||||
Total CO2 (mol/kg) = 6.950e-06
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = 4.629e-02
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29
|
||||
Iterations = 16
|
||||
Gamma iterations = 7
|
||||
Osmotic coefficient = 1.72913
|
||||
Density of water = 0.99704
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.910065e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
MacInnes MacInnes
|
||||
MacInnes Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 5.437e-07 1.000e-05 -6.265 -5.000 1.265 0.00
|
||||
OH- 1.211e-08 6.863e-10 -7.917 -9.163 -1.246 11.12
|
||||
H2O 5.551e+01 6.781e-01 1.744 -0.169 0.000 18.07
|
||||
Br 3.785e-02
|
||||
Br- 3.785e-02 4.933e-02 -1.422 -1.307 0.115 26.52
|
||||
C(4) 6.950e-06
|
||||
HCO3- 4.243e-06 3.324e-07 -5.372 -6.478 -1.106 46.24
|
||||
CO2 2.631e-06 1.076e-05 -5.580 -4.968 0.612 34.43
|
||||
MgCO3 7.035e-08 7.035e-08 -7.153 -7.153 0.000 -17.09
|
||||
CO3-2 5.753e-09 1.522e-12 -8.240 -11.818 -3.578 14.97
|
||||
Cl 6.004e+00
|
||||
Cl- 6.004e+00 4.547e+00 0.778 0.658 -0.121 20.71
|
||||
K 4.578e-01
|
||||
K+ 4.578e-01 4.966e-01 -0.339 -0.304 0.035 14.34
|
||||
Mg 2.354e+00
|
||||
Mg+2 2.354e+00 5.455e+01 0.372 1.737 1.365 -15.59
|
||||
MgOH+ 6.497e-06 5.742e-06 -5.187 -5.241 -0.054 (0)
|
||||
MgCO3 7.035e-08 7.035e-08 -7.153 -7.153 0.000 -17.09
|
||||
Na 2.720e+00
|
||||
Na+ 2.720e+00 8.832e+00 0.435 0.946 0.511 2.22
|
||||
S(6) 8.986e-01
|
||||
SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 30.60
|
||||
HSO4- 2.838e-06 2.282e-06 -5.547 -5.642 -0.095 42.44
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
Arcanite -1.35 -3.23 -1.88 K2SO4
|
||||
Artinite -8.51 11.15 19.66 Mg2CO3(OH)2:3H2O
|
||||
Bischofite -2.55 2.04 4.59 MgCl2:6H2O
|
||||
Bloedite 0.06 -2.29 -2.35 Na2Mg(SO4)2:4H2O
|
||||
Brucite -5.71 -16.59 -10.88 Mg(OH)2
|
||||
Burkeite -10.61 -11.38 -0.77 Na6CO3(SO4)2
|
||||
Carnallite -2.03 2.39 4.42 KMgCl3:6H2O
|
||||
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
|
||||
Epsomite -0.22 -2.06 -1.85 MgSO4:7H2O
|
||||
Glaserite -1.40 -5.21 -3.80 NaK3(SO4)2
|
||||
H2O(g) -1.67 -0.17 1.50 H2O
|
||||
Halite 0.02 1.60 1.58 NaCl
|
||||
Hexahydrite -0.33 -1.90 -1.57 MgSO4:6H2O
|
||||
Kainite -0.84 -1.04 -0.19 KMgClSO4:3H2O
|
||||
Kalicinite -7.18 -17.12 -9.94 KHCO3
|
||||
Kieserite -0.79 -1.05 -0.27 MgSO4:H2O
|
||||
Leonhardite -0.67 -1.56 -0.89 MgSO4:4H2O
|
||||
Leonite -0.81 -4.79 -3.98 K2Mg(SO4)2:4H2O
|
||||
Magnesite -2.25 -10.08 -7.83 MgCO3
|
||||
MgCl2_2H2O -11.84 2.71 14.56 MgCl2:2H2O
|
||||
MgCl2_4H2O -4.60 2.38 6.98 MgCl2:4H2O
|
||||
Mirabilite -1.18 -2.42 -1.24 Na2SO4:10H2O
|
||||
Misenite -39.97 -50.78 -10.81 K8H6(SO4)7
|
||||
Nahcolite -5.13 -15.87 -10.74 NaHCO3
|
||||
Natron -10.79 -11.61 -0.82 Na2CO3:10H2O
|
||||
Nesquehonite -5.42 -10.59 -5.17 MgCO3:3H2O
|
||||
Pentahydrite -0.44 -1.73 -1.28 MgSO4:5H2O
|
||||
Schoenite -0.80 -5.12 -4.33 K2Mg(SO4)2:6H2O
|
||||
Sylvite -0.55 0.35 0.90 KCl
|
||||
Thenardite -0.43 -0.73 -0.30 Na2SO4
|
||||
Trona -14.75 -26.13 -11.38 Na3H(CO3)2:2H2O
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
---------------------------------------------
|
||||
Beginning of inverse modeling 1 calculations.
|
||||
---------------------------------------------
|
||||
|
||||
Using Cl1 standard precision optimization routine.
|
||||
|
||||
Solution 1: Black Sea water
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 8.000e+00 + 0.000e+00 = 8.000e+00
|
||||
Alkalinity 7.601e-04 + 0.000e+00 = 7.601e-04
|
||||
Br 4.401e-04 + 0.000e+00 = 4.401e-04
|
||||
C(4) 7.375e-04 + 0.000e+00 = 7.375e-04
|
||||
Ca 5.841e-03 + 0.000e+00 = 5.841e-03
|
||||
Cl 2.930e-01 + 8.006e-04 = 2.938e-01
|
||||
K 4.960e-03 + 1.034e-04 = 5.063e-03
|
||||
Mg 2.807e-02 + -7.018e-04 = 2.737e-02
|
||||
Na 2.544e-01 + 0.000e+00 = 2.544e-01
|
||||
S(6) 1.527e-02 + 1.290e-04 = 1.540e-02
|
||||
|
||||
Solution 2: Composition during halite precipitation
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 5.000e+00 + 0.000e+00 = 5.000e+00
|
||||
Alkalinity 7.522e-06 + -1.880e-07 = 7.334e-06
|
||||
Br 3.785e-02 + 9.440e-04 = 3.880e-02
|
||||
C(4) 6.950e-06 + 1.737e-07 = 7.123e-06
|
||||
Ca 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
Cl 6.004e+00 + 1.501e-01 = 6.154e+00
|
||||
K 4.578e-01 + -1.144e-02 = 4.464e-01
|
||||
Mg 2.354e+00 + 5.884e-02 = 2.413e+00
|
||||
Na 2.720e+00 + -4.642e-02 = 2.674e+00
|
||||
S(6) 8.986e-01 + -2.247e-02 = 8.761e-01
|
||||
|
||||
Solution fractions: Minimum Maximum
|
||||
Solution 1 8.815e+01 8.780e+01 8.815e+01
|
||||
Solution 2 1.000e+00 1.000e+00 1.000e+00
|
||||
|
||||
Phase mole transfers: Minimum Maximum
|
||||
H2O(g) -4.837e+03 -4.817e+03 -4.817e+03 H2O
|
||||
Calcite -3.350e-02 -3.434e-02 -3.253e-02 CaCO3
|
||||
CO2(g) -3.151e-02 -3.397e-02 -2.893e-02 CO2
|
||||
Gypsum -4.814e-01 -4.951e-01 -4.658e-01 CaSO4:2H2O
|
||||
Halite -1.975e+01 -2.033e+01 -1.902e+01 NaCl
|
||||
|
||||
Redox mole transfers:
|
||||
|
||||
Sum of residuals (epsilons in documentation): 2.048e+02
|
||||
Sum of delta/uncertainty limit: 9.961e+00
|
||||
Maximum fractional error in element concentration: 2.500e-02
|
||||
|
||||
Model contains minimum number of phases.
|
||||
===============================================================================
|
||||
|
||||
|
||||
Summary of inverse modeling:
|
||||
|
||||
Number of models found: 1
|
||||
Number of minimal models found: 1
|
||||
Number of infeasible sets of phases saved: 11
|
||||
Number of calls to cl1: 29
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.017 Seconds.
|
||||
-------------------------------
|
||||
|
||||
48
phreeqc3-examples/ex17b
Normal file
48
phreeqc3-examples/ex17b
Normal file
@ -0,0 +1,48 @@
|
||||
#must use DATABASE pitzer.dat
|
||||
SOLUTION 1 Black Sea water
|
||||
units mg/L
|
||||
density 1.014
|
||||
pH 8.0 # estimated
|
||||
Ca 233
|
||||
Mg 679
|
||||
Na 5820
|
||||
K 193
|
||||
S(6) 1460
|
||||
Cl 10340
|
||||
Br 35
|
||||
C 1 CO2(g) -3.5
|
||||
EQUILIBRIUM_PHASES
|
||||
# carbonates...
|
||||
CO2(g) -3.5 10; Calcite 0 0
|
||||
# sulfates...
|
||||
Gypsum 0 0; Anhydrite 0 0; Glauberite 0 0; Polyhalite 0 0
|
||||
Epsomite 0 0; Kieserite 0 0; Hexahydrite 0 0
|
||||
# chlorides...
|
||||
Halite 0 0; Bischofite 0 0; Carnallite 0 0
|
||||
USER_GRAPH Example 17B
|
||||
-head H2O Na K Mg Ca Cl SO4 Calcite Gypsum Anhydrite Halite\
|
||||
Glauberite Polyhalite
|
||||
-init false
|
||||
-axis_scale x_axis 0 100
|
||||
-axis_scale y_axis -5 1. 1
|
||||
-axis_scale sy_axis -5 10 5 100
|
||||
-axis_titles "Concentration factor" "Log(Molality)" "Log(Moles of solid)"
|
||||
-chart_title "Evaporating Black Sea water"
|
||||
-start
|
||||
10 graph_x 1 / tot("water")
|
||||
20 graph_y log10(tot("Na")), log10(tot("K")), log10(tot("Mg")), log10(tot("Ca")),\
|
||||
log10(tot("Cl")), log10(tot("S"))
|
||||
30 if equi("Calcite") > 1e-5 then graph_sy log10(equi("Calcite")) else graph_sy -5
|
||||
35 if equi("Gypsum") > 1e-5 then graph_sy log10(equi("Gypsum")) else graph_sy -5
|
||||
40 if equi("Anhydrite") > 1e-5 then graph_sy log10(equi("Anhydrite")) else graph_sy -5
|
||||
50 if equi("Halite") > 1e-5 then graph_sy log10(equi("Halite")) else graph_sy -5
|
||||
60 if equi("Glauberite") > 1e-5 then graph_sy log10(equi("Glauberite")) else graph_sy -5
|
||||
70 if equi("Polyhalite") > 1e-5 then graph_sy log10(equi("Polyhalite")) else graph_sy -5
|
||||
80 if STEP_NO > 20 THEN PRINT "x", "Na", "K", "Mg", "Ca", "Cl", "S"
|
||||
90 if STEP_NO > 20 THEN PRINT 1 / tot("water"), (tot("Na")), (tot("K")), (tot("Mg")),\
|
||||
(tot("Ca")), (tot("Cl")), (tot("S"))
|
||||
-end
|
||||
REACTION
|
||||
H2O -1; 0 36 3*4 6*1 2*0.25 0.176 4*0.05 5*0.03
|
||||
INCREMENTAL_REACTIONS true
|
||||
END
|
||||
3847
phreeqc3-examples/ex17b.out
Normal file
3847
phreeqc3-examples/ex17b.out
Normal file
File diff suppressed because it is too large
Load Diff
69
phreeqc3-examples/ex18
Normal file
69
phreeqc3-examples/ex18
Normal file
@ -0,0 +1,69 @@
|
||||
TITLE Example 18.--Inverse modeling of Madison aquifer
|
||||
SOLUTION 1 Recharge number 3
|
||||
units mmol/kgw
|
||||
temp 9.9
|
||||
pe 0.
|
||||
pH 7.55
|
||||
Ca 1.2
|
||||
Mg 1.01
|
||||
Na 0.02
|
||||
K 0.02
|
||||
Fe(2) 0.001
|
||||
Cl 0.02
|
||||
S(6) 0.16
|
||||
S(-2) 0
|
||||
C(4) 4.30
|
||||
-i 13C -7.0 1.4
|
||||
-i 34S 9.7 0.9
|
||||
SOLUTION 2 Mysse
|
||||
units mmol/kgw
|
||||
temp 63.
|
||||
pH 6.61
|
||||
pe 0.
|
||||
redox S(6)/S(-2)
|
||||
Ca 11.28
|
||||
Mg 4.54
|
||||
Na 31.89
|
||||
K 2.54
|
||||
Fe(2) 0.0004
|
||||
Cl 17.85
|
||||
S(6) 19.86
|
||||
S(-2) 0.26
|
||||
C(4) 6.87
|
||||
-i 13C -2.3 0.2
|
||||
-i 34S(6) 16.3 1.5
|
||||
-i 34S(-2) -22.1 7
|
||||
INVERSE_MODELING 1
|
||||
-solutions 1 2
|
||||
-uncertainty 0.05
|
||||
-range
|
||||
-isotopes
|
||||
13C
|
||||
34S
|
||||
-balances
|
||||
Fe(2) 1.0
|
||||
ph 0.1
|
||||
-phases
|
||||
Dolomite dis 13C 3.0 2
|
||||
Calcite pre 13C -1.5 1
|
||||
Anhydrite dis 34S 13.5 2
|
||||
CH2O dis 13C -25.0 5
|
||||
Goethite
|
||||
Pyrite pre 34S -22. 2
|
||||
CaX2 pre
|
||||
Ca.75Mg.25X2 pre
|
||||
MgX2 pre
|
||||
NaX
|
||||
Halite
|
||||
Sylvite
|
||||
PHASES
|
||||
Sylvite
|
||||
KCl = K+ + Cl-
|
||||
-log_k 0.0
|
||||
CH2O
|
||||
CH2O + H2O = CO2 + 4H+ + 4e-
|
||||
-log_k 0.0
|
||||
EXCHANGE_SPECIES
|
||||
0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2
|
||||
log_k 0.0
|
||||
END
|
||||
566
phreeqc3-examples/ex18.out
Normal file
566
phreeqc3-examples/ex18.out
Normal file
@ -0,0 +1,566 @@
|
||||
Input file: ../examples/ex18
|
||||
Output file: ex18.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 18.--Inverse modeling of Madison aquifer
|
||||
SOLUTION 1 Recharge number 3
|
||||
units mmol/kgw
|
||||
temp 9.9
|
||||
pe 0.
|
||||
pH 7.55
|
||||
Ca 1.2
|
||||
Mg 1.01
|
||||
Na 0.02
|
||||
K 0.02
|
||||
Fe(2) 0.001
|
||||
Cl 0.02
|
||||
S(6) 0.16
|
||||
S(-2) 0
|
||||
C(4) 4.30
|
||||
isotope 13C -7.0 1.4
|
||||
isotope 34S 9.7 0.9
|
||||
SOLUTION 2 Mysse
|
||||
units mmol/kgw
|
||||
temp 63.
|
||||
pH 6.61
|
||||
pe 0.
|
||||
redox S(6)/S(-2)
|
||||
Ca 11.28
|
||||
Mg 4.54
|
||||
Na 31.89
|
||||
K 2.54
|
||||
Fe(2) 0.0004
|
||||
Cl 17.85
|
||||
S(6) 19.86
|
||||
S(-2) 0.26
|
||||
C(4) 6.87
|
||||
isotope 13C -2.3 0.2
|
||||
isotope 34S(6) 16.3 1.5
|
||||
isotope 34S(-2) -22.1 7
|
||||
INVERSE_MODELING 1
|
||||
solutions 1 2
|
||||
uncertainty 0.05
|
||||
range
|
||||
isotopes
|
||||
13C
|
||||
34S
|
||||
balances
|
||||
Fe(2) 1.0
|
||||
ph 0.1
|
||||
phases
|
||||
Dolomite dis 13C 3.0 2
|
||||
Calcite pre 13C -1.5 1
|
||||
Anhydrite dis 34S 13.5 2
|
||||
CH2O dis 13C -25.0 5
|
||||
Goethite
|
||||
Pyrite pre 34S -22. 2
|
||||
CaX2 pre
|
||||
Ca.75Mg.25X2 pre
|
||||
MgX2 pre
|
||||
NaX
|
||||
Halite
|
||||
Sylvite
|
||||
PHASES
|
||||
Sylvite
|
||||
KCl = K+ + Cl-
|
||||
log_k 0.0
|
||||
CH2O
|
||||
CH2O + H2O = CO2 + 4H+ + 4e-
|
||||
log_k 0.0
|
||||
EXCHANGE_SPECIES
|
||||
0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2
|
||||
log_k 0.0
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 18.--Inverse modeling of Madison aquifer
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1. Recharge number 3
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C(4) 4.300e-03 4.300e-03
|
||||
Ca 1.200e-03 1.200e-03
|
||||
Cl 2.000e-05 2.000e-05
|
||||
Fe(2) 1.000e-06 1.000e-06
|
||||
K 2.000e-05 2.000e-05
|
||||
Mg 1.010e-03 1.010e-03
|
||||
Na 2.000e-05 2.000e-05
|
||||
S(6) 1.600e-04 1.600e-04
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.550
|
||||
pe = 0.000
|
||||
Specific Conductance (µS/cm, 10°C) = 270
|
||||
Density (g/cm³) = 0.99999
|
||||
Volume (L) = 1.00035
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 6.547e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 4.016e-03
|
||||
Total CO2 (mol/kg) = 4.300e-03
|
||||
Temperature (°C) = 9.90
|
||||
Electrical balance (eq) = 1.061e-04
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24
|
||||
Iterations = 8
|
||||
Total H = 1.110164e+02
|
||||
Total O = 5.551946e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 1.126e-07 1.034e-07 -6.948 -6.985 -0.037 -4.98
|
||||
H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00
|
||||
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02
|
||||
C(4) 4.300e-03
|
||||
HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 23.19
|
||||
CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001 33.66
|
||||
MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93
|
||||
CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96
|
||||
CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -7.22
|
||||
CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66
|
||||
MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07
|
||||
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0)
|
||||
FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0)
|
||||
NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 1.80
|
||||
(CO2)2 9.408e-10 9.423e-10 -9.026 -9.026 0.001 67.31
|
||||
NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.99
|
||||
Ca 1.200e-03
|
||||
Ca+2 1.152e-03 8.322e-04 -2.939 -3.080 -0.141 -18.31
|
||||
CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96
|
||||
CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78
|
||||
CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66
|
||||
CaOH+ 5.327e-09 4.900e-09 -8.274 -8.310 -0.036 (0)
|
||||
CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0)
|
||||
Cl 2.000e-05
|
||||
Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40
|
||||
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0)
|
||||
Fe(2) 1.000e-06
|
||||
Fe+2 7.296e-07 5.297e-07 -6.137 -6.276 -0.139 -23.20
|
||||
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0)
|
||||
FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0)
|
||||
FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 39.09
|
||||
FeOH+ 1.965e-09 1.811e-09 -8.707 -8.742 -0.036 (0)
|
||||
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0)
|
||||
Fe(OH)2 1.369e-13 1.371e-13 -12.864 -12.863 0.001 (0)
|
||||
FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0)
|
||||
Fe(OH)3- 1.677e-16 1.545e-16 -15.775 -15.811 -0.036 (0)
|
||||
H(0) 1.316e-18
|
||||
H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 28.63
|
||||
K 2.000e-05
|
||||
K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.43
|
||||
KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 33.57
|
||||
Mg 1.010e-03
|
||||
Mg+2 9.661e-04 7.009e-04 -3.015 -3.154 -0.139 -21.10
|
||||
MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93
|
||||
MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11
|
||||
MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07
|
||||
MgOH+ 2.324e-08 2.147e-08 -7.634 -7.668 -0.034 (0)
|
||||
Na 2.000e-05
|
||||
Na+ 1.995e-05 1.837e-05 -4.700 -4.736 -0.036 -2.42
|
||||
NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 1.80
|
||||
NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -0.035 14.34
|
||||
NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.99
|
||||
NaOH 1.897e-22 1.900e-22 -21.722 -21.721 0.001 (0)
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94
|
||||
S(6) 1.600e-04
|
||||
SO4-2 1.364e-04 9.822e-05 -3.865 -4.008 -0.143 11.87
|
||||
CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78
|
||||
MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11
|
||||
KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 33.57
|
||||
NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -0.035 14.34
|
||||
FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 39.09
|
||||
HSO4- 2.151e-10 1.978e-10 -9.667 -9.704 -0.036 38.92
|
||||
CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0)
|
||||
FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0)
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(283 K, 1 atm)
|
||||
|
||||
Anhydrite -2.97 -7.09 -4.12 CaSO4
|
||||
Aragonite -0.20 -8.46 -8.25 CaCO3
|
||||
Calcite -0.05 -8.46 -8.41 CaCO3
|
||||
CH2O -33.73 -33.73 0.00 CH2O
|
||||
CO2(g) -2.26 -3.53 -1.27 CO2
|
||||
Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2
|
||||
Gypsum -2.49 -7.09 -4.60 CaSO4:2H2O
|
||||
H2(g) -15.13 -18.18 -3.05 H2
|
||||
H2O(g) -1.91 -0.00 1.91 H2O
|
||||
Halite -11.03 -9.47 1.56 NaCl
|
||||
Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O
|
||||
O2(g) -58.39 -61.15 -2.76 O2
|
||||
Siderite -0.86 -11.66 -10.79 FeCO3
|
||||
Sylvite -9.47 -9.47 0.00 KCl
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
Initial solution 2. Mysse
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C(4) 6.870e-03 6.870e-03
|
||||
Ca 1.128e-02 1.128e-02
|
||||
Cl 1.785e-02 1.785e-02
|
||||
Fe(2) 4.000e-07 4.000e-07
|
||||
K 2.540e-03 2.540e-03
|
||||
Mg 4.540e-03 4.540e-03
|
||||
Na 3.189e-02 3.189e-02
|
||||
S(-2) 2.600e-04 2.600e-04
|
||||
S(6) 1.986e-02 1.986e-02
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 6.610
|
||||
pe = 0.000
|
||||
Specific Conductance (µS/cm, 63°C) = 9945
|
||||
Density (g/cm³) = 0.98524
|
||||
Volume (L) = 1.01938
|
||||
Activity of water = 0.999
|
||||
Ionic strength (mol/kgw) = 7.403e-02
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 5.262e-03
|
||||
Total CO2 (mol/kg) = 6.870e-03
|
||||
Temperature (°C) = 63.00
|
||||
Electrical balance (eq) = 3.239e-03
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.15
|
||||
Iterations = 8
|
||||
Total H = 1.110179e+02
|
||||
Total O = 5.560449e+01
|
||||
|
||||
---------------------------------Redox couples---------------------------------
|
||||
|
||||
Redox couple pe Eh (volts)
|
||||
|
||||
S(-2)/S(6) -3.6474 -0.2433
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 5.981e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62
|
||||
H+ 2.966e-07 2.455e-07 -6.528 -6.610 -0.082 0.00
|
||||
H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35
|
||||
C(4) 6.870e-03
|
||||
HCO3- 4.713e-03 3.742e-03 -2.327 -2.427 -0.100 26.22
|
||||
CO2 1.781e-03 1.812e-03 -2.749 -2.742 0.007 36.36
|
||||
CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66
|
||||
MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11
|
||||
NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 1.80
|
||||
CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51
|
||||
NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.55
|
||||
CO3-2 2.794e-06 1.110e-06 -5.554 -5.955 -0.401 -5.31
|
||||
MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09
|
||||
(CO2)2 1.628e-07 1.656e-07 -6.788 -6.781 0.007 72.72
|
||||
FeHCO3+ 1.176e-08 9.224e-09 -7.930 -8.035 -0.105 (0)
|
||||
FeCO3 6.455e-10 6.566e-10 -9.190 -9.183 0.007 (0)
|
||||
Ca 1.128e-02
|
||||
Ca+2 7.602e-03 3.036e-03 -2.119 -2.518 -0.399 -17.56
|
||||
CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42
|
||||
CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66
|
||||
CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51
|
||||
CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0)
|
||||
CaOH+ 2.612e-09 2.050e-09 -8.583 -8.688 -0.105 (0)
|
||||
Cl 1.785e-02
|
||||
Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29
|
||||
FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0)
|
||||
Fe(2) 4.000e-07
|
||||
Fe(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0)
|
||||
Fe+2 6.004e-08 2.465e-08 -7.222 -7.608 -0.387 -19.93
|
||||
FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 -6.81
|
||||
FeHCO3+ 1.176e-08 9.224e-09 -7.930 -8.035 -0.105 (0)
|
||||
Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0)
|
||||
FeCO3 6.455e-10 6.566e-10 -9.190 -9.183 0.007 (0)
|
||||
FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0)
|
||||
FeOH+ 4.985e-10 3.935e-10 -9.302 -9.405 -0.103 (0)
|
||||
Fe(OH)2 2.512e-13 2.555e-13 -12.600 -12.593 0.007 (0)
|
||||
FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0)
|
||||
Fe(OH)3- 6.811e-17 5.377e-17 -16.167 -16.269 -0.103 (0)
|
||||
H(0) 1.182e-09
|
||||
H2 5.912e-10 6.014e-10 -9.228 -9.221 0.007 28.58
|
||||
K 2.540e-03
|
||||
K+ 2.393e-03 1.848e-03 -2.621 -2.733 -0.112 10.02
|
||||
KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 34.54
|
||||
Mg 4.540e-03
|
||||
MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77
|
||||
Mg+2 2.095e-03 8.661e-04 -2.679 -3.062 -0.384 -22.47
|
||||
MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11
|
||||
MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09
|
||||
MgOH+ 3.331e-07 2.684e-07 -6.477 -6.571 -0.094 (0)
|
||||
Na 3.189e-02
|
||||
Na+ 3.089e-02 2.437e-02 -1.510 -1.613 -0.103 0.10
|
||||
NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 13.56
|
||||
NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 1.80
|
||||
NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.55
|
||||
NaOH 1.104e-18 1.123e-18 -17.957 -17.950 0.007 (0)
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -63.070 -63.062 0.007 32.51
|
||||
S(-2) 2.600e-04
|
||||
HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39
|
||||
H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 37.26
|
||||
Fe(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0)
|
||||
Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0)
|
||||
S-2 1.457e-09 5.656e-10 -8.837 -9.247 -0.411 (0)
|
||||
S(6) 1.986e-02
|
||||
SO4-2 1.296e-02 5.000e-03 -1.887 -2.301 -0.414 17.22
|
||||
CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42
|
||||
MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77
|
||||
NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 13.56
|
||||
KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 34.54
|
||||
HSO4- 3.882e-07 3.046e-07 -6.411 -6.516 -0.105 41.70
|
||||
FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 -6.81
|
||||
CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0)
|
||||
FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0)
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(336 K, 1 atm)
|
||||
|
||||
Anhydrite -0.07 -4.82 -4.75 CaSO4
|
||||
Aragonite 0.20 -8.47 -8.67 CaCO3
|
||||
Calcite 0.32 -8.47 -8.79 CaCO3
|
||||
CH2O -14.59 -14.59 0.00 CH2O
|
||||
CO2(g) -0.94 -2.74 -1.80 CO2
|
||||
Dolomite 0.38 -17.49 -17.87 CaMg(CO3)2
|
||||
FeS(ppt) -1.03 -4.94 -3.92 FeS
|
||||
Gypsum -0.16 -4.82 -4.66 CaSO4:2H2O
|
||||
H2(g) -6.08 -9.22 -3.14 H2
|
||||
H2O(g) -0.65 -0.00 0.65 H2O
|
||||
H2S(g) -2.62 -10.55 -7.94 H2S
|
||||
Halite -5.07 -3.47 1.60 NaCl
|
||||
Mackinawite -0.29 -4.94 -4.65 FeS
|
||||
Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O
|
||||
O2(g) -59.99 -63.06 -3.07 O2
|
||||
Pyrite 7.98 -9.57 -17.54 FeS2
|
||||
Siderite -2.47 -13.56 -11.10 FeCO3
|
||||
Sulfur -2.12 1.98 4.09 S
|
||||
Sylvite -4.59 -4.59 0.00 KCl
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
---------------------------------------------
|
||||
Beginning of inverse modeling 1 calculations.
|
||||
---------------------------------------------
|
||||
|
||||
Using Cl1 standard precision optimization routine.
|
||||
|
||||
Solution 1: Recharge number 3
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 7.550e+00 + 0.000e+00 = 7.550e+00
|
||||
Alkalinity 4.016e-03 + 1.061e-04 = 4.122e-03
|
||||
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
C(4) 4.300e-03 + 0.000e+00 = 4.300e-03
|
||||
Ca 1.200e-03 + 0.000e+00 = 1.200e-03
|
||||
Cl 2.000e-05 + 0.000e+00 = 2.000e-05
|
||||
Fe(2) 1.000e-06 + 0.000e+00 = 1.000e-06
|
||||
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
K 2.000e-05 + 0.000e+00 = 2.000e-05
|
||||
Mg 1.010e-03 + 0.000e+00 = 1.010e-03
|
||||
Na 2.000e-05 + 0.000e+00 = 2.000e-05
|
||||
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(6) 1.600e-04 + 0.000e+00 = 1.600e-04
|
||||
X 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
13C(-4) -7 + 0 = -7
|
||||
13C(4) -7 + 0 = -7
|
||||
34S(-2) 9.7 + 0 = 9.7
|
||||
34S(6) 9.7 + 0 = 9.7
|
||||
|
||||
Solution 2: Mysse
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 6.610e+00 + 0.000e+00 = 6.610e+00
|
||||
Alkalinity 5.262e-03 + 0.000e+00 = 5.262e-03
|
||||
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
C(4) 6.870e-03 + 0.000e+00 = 6.870e-03
|
||||
Ca 1.128e-02 + 0.000e+00 = 1.128e-02
|
||||
Cl 1.785e-02 + 0.000e+00 = 1.785e-02
|
||||
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
|
||||
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
H(0) 1.182e-09 + 0.000e+00 = 1.182e-09
|
||||
K 2.540e-03 + 0.000e+00 = 2.540e-03
|
||||
Mg 4.540e-03 + 0.000e+00 = 4.540e-03
|
||||
Na 3.189e-02 + -1.253e-03 = 3.064e-02
|
||||
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
|
||||
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
|
||||
X 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
13C(-4) -2.3 + 0 = -2.3
|
||||
13C(4) -2.3 + 0 = -2.3
|
||||
34S(-2) -22.1 + 0 = -22.1
|
||||
34S(6) 16.3 + 0 = 16.3
|
||||
|
||||
Isotopic composition of phases:
|
||||
13C Dolomite 3 + 0 = 3
|
||||
13C Calcite -1.5 + 0 = -1.5
|
||||
34S Anhydrite 13.5 + -0.735333 = 12.7647
|
||||
13C CH2O -25 + 4.07955 = -20.9205
|
||||
34S Pyrite -22 + 2 = -20
|
||||
|
||||
Solution fractions: Minimum Maximum
|
||||
Solution 1 1.000e+00 9.999e-01 1.000e+00
|
||||
Solution 2 1.000e+00 1.000e+00 1.000e+00
|
||||
|
||||
Phase mole transfers: Minimum Maximum
|
||||
Dolomite 1.118e-02 1.022e-02 1.193e-02 CaMg(CO3)2
|
||||
Calcite -2.404e-02 -2.597e-02 -2.115e-02 CaCO3
|
||||
Anhydrite 2.294e-02 2.040e-02 2.380e-02 CaSO4
|
||||
CH2O 4.248e-03 2.509e-03 5.833e-03 CH2O
|
||||
Goethite 9.936e-04 5.218e-04 1.424e-03 FeOOH
|
||||
Pyrite -9.942e-04 -1.424e-03 -5.235e-04 FeS2
|
||||
MgX2 -7.653e-03 -8.578e-03 -6.972e-03 MgX2
|
||||
NaX 1.531e-02 1.394e-02 1.716e-02 NaX
|
||||
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl
|
||||
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl
|
||||
|
||||
Redox mole transfers:
|
||||
Fe(3) 9.936e-04
|
||||
H(0) -1.182e-09
|
||||
S(-2) -2.248e-03
|
||||
|
||||
Sum of residuals (epsilons in documentation): 2.327e+00
|
||||
Sum of delta/uncertainty limit: 4.498e+00
|
||||
Maximum fractional error in element concentration: 5.000e-02
|
||||
|
||||
Model contains minimum number of phases.
|
||||
===============================================================================
|
||||
|
||||
|
||||
Solution 1: Recharge number 3
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 7.550e+00 + 0.000e+00 = 7.550e+00
|
||||
Alkalinity 4.016e-03 + 1.061e-04 = 4.122e-03
|
||||
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
C(4) 4.300e-03 + 0.000e+00 = 4.300e-03
|
||||
Ca 1.200e-03 + 0.000e+00 = 1.200e-03
|
||||
Cl 2.000e-05 + 0.000e+00 = 2.000e-05
|
||||
Fe(2) 1.000e-06 + 0.000e+00 = 1.000e-06
|
||||
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
K 2.000e-05 + 0.000e+00 = 2.000e-05
|
||||
Mg 1.010e-03 + 0.000e+00 = 1.010e-03
|
||||
Na 2.000e-05 + 0.000e+00 = 2.000e-05
|
||||
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(6) 1.600e-04 + 0.000e+00 = 1.600e-04
|
||||
X 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
13C(-4) -7 + 0 = -7
|
||||
13C(4) -7 + 0 = -7
|
||||
34S(-2) 9.7 + 0 = 9.7
|
||||
34S(6) 9.7 + 0 = 9.7
|
||||
|
||||
Solution 2: Mysse
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 6.610e+00 + 0.000e+00 = 6.610e+00
|
||||
Alkalinity 5.262e-03 + 0.000e+00 = 5.262e-03
|
||||
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
C(4) 6.870e-03 + -3.435e-04 = 6.527e-03
|
||||
Ca 1.128e-02 + -1.232e-04 = 1.116e-02
|
||||
Cl 1.785e-02 + 0.000e+00 = 1.785e-02
|
||||
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
|
||||
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
H(0) 1.182e-09 + 0.000e+00 = 1.182e-09
|
||||
K 2.540e-03 + 0.000e+00 = 2.540e-03
|
||||
Mg 4.540e-03 + 0.000e+00 = 4.540e-03
|
||||
Na 3.189e-02 + -1.007e-03 = 3.088e-02
|
||||
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
|
||||
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
|
||||
X 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
13C(-4) -2.3 + 0 = -2.3
|
||||
13C(4) -2.3 + 0 = -2.3
|
||||
34S(-2) -22.1 + 0 = -22.1
|
||||
34S(6) 16.3 + 0 = 16.3
|
||||
|
||||
Isotopic composition of phases:
|
||||
13C Dolomite 3 + 2 = 5
|
||||
13C Calcite -1.5 + -1 = -2.5
|
||||
34S Anhydrite 13.5 + -0.164871 = 13.3351
|
||||
13C CH2O -25 + 5 = -20
|
||||
34S Pyrite -22 + 2 = -20
|
||||
|
||||
Solution fractions: Minimum Maximum
|
||||
Solution 1 1.000e+00 1.000e+00 1.000e+00
|
||||
Solution 2 1.000e+00 1.000e+00 1.000e+00
|
||||
|
||||
Phase mole transfers: Minimum Maximum
|
||||
Dolomite 5.474e-03 4.995e-03 5.839e-03 CaMg(CO3)2
|
||||
Calcite -1.223e-02 -1.337e-02 -1.069e-02 CaCO3
|
||||
Anhydrite 2.255e-02 2.040e-02 2.298e-02 CaSO4
|
||||
CH2O 3.512e-03 2.509e-03 4.299e-03 CH2O
|
||||
Goethite 7.973e-04 5.218e-04 1.015e-03 FeOOH
|
||||
Pyrite -7.979e-04 -1.015e-03 -5.235e-04 FeS2
|
||||
Ca.75Mg.25X2 -7.777e-03 -8.578e-03 -6.972e-03 Ca.75Mg.25X2
|
||||
NaX 1.555e-02 1.394e-02 1.716e-02 NaX
|
||||
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl
|
||||
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl
|
||||
|
||||
Redox mole transfers:
|
||||
Fe(3) 7.973e-04
|
||||
H(0) -1.182e-09
|
||||
S(-2) -1.856e-03
|
||||
|
||||
Sum of residuals (epsilons in documentation): 3.402e+00
|
||||
Sum of delta/uncertainty limit: 7.461e+00
|
||||
Maximum fractional error in element concentration: 5.000e-02
|
||||
|
||||
Model contains minimum number of phases.
|
||||
===============================================================================
|
||||
|
||||
|
||||
Summary of inverse modeling:
|
||||
|
||||
Number of models found: 2
|
||||
Number of minimal models found: 2
|
||||
Number of infeasible sets of phases saved: 28
|
||||
Number of calls to cl1: 80
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.038 Seconds.
|
||||
-------------------------------
|
||||
|
||||
51
phreeqc3-examples/ex19
Normal file
51
phreeqc3-examples/ex19
Normal file
@ -0,0 +1,51 @@
|
||||
TITLE Example 19.--Linear, Freundlich and Langmuir isotherms for
|
||||
Cd sorption on loamy sand. Calculates Example 7.1
|
||||
from Appelo and Postma, 2005. Data from Christensen, 1984.
|
||||
SURFACE_MASTER_SPECIES
|
||||
Linear Linear
|
||||
Freundlich Freundlich
|
||||
Langmuir Langmuir
|
||||
SURFACE_SPECIES
|
||||
Linear = Linear
|
||||
Linear + Cd+2 = LinearCd+2
|
||||
-log_k -100.7 # log10(0.2) - 100
|
||||
-mole_balance LinearCdCl2
|
||||
Freundlich = Freundlich
|
||||
Freundlich + 0.722 Cd+2 = FreundlichCd+2
|
||||
-log_k -102.61 # log10(0.421) + (0.722 - 1) * log10(112.4e6) - 100
|
||||
-no_check
|
||||
-mole_balance FreundlichCdCl2
|
||||
Langmuir = Langmuir
|
||||
Langmuir + Cd+2 = LangmuirCd+2
|
||||
-log_k 6.56 # log10(112.4 / 30.9e-6)
|
||||
-mole_balance LangmuirCdCl2
|
||||
SURFACE 1
|
||||
Linear 1e100 1 1
|
||||
Freundlich 1e100 1 1
|
||||
Langmuir 8.45e-8 1 1 # 9.5 / 112.4e6
|
||||
-no_edl
|
||||
SOLUTION 1
|
||||
pH 6
|
||||
Ca 1
|
||||
Cl 2
|
||||
REACTION 1
|
||||
CdCl2 1
|
||||
0.7e-6 in 20
|
||||
USER_GRAPH Example 19
|
||||
-headings Linear Freundlich Langmuir
|
||||
-chart_title "Sorption Isotherms"
|
||||
-axis_titles "Dissolved Cd, in micrograms per kilogram water" \
|
||||
"Sorbed Cd, in micrograms per gram soil"
|
||||
-plot_tsv_file ex19_meas.tsv
|
||||
-axis_scale x_axis 0 40
|
||||
-axis_scale y_axis 0 6
|
||||
-initial_solutions true
|
||||
-start
|
||||
10 x = act("Cd+2") * 112.4e6
|
||||
20 PLOT_XY x, mol("LinearCd+2")*112e6, color = Green, symbol = None, line_width = 2
|
||||
30 PLOT_XY x, mol("FreundlichCd+2")*112e6, color = Blue, symbol = None, line_width = 2
|
||||
40 PLOT_XY x, mol("LangmuirCd+2")*112e6, color = Orange, symbol = None, line_width = 2
|
||||
-end
|
||||
PRINT
|
||||
-reset false
|
||||
END
|
||||
74
phreeqc3-examples/ex19.out
Normal file
74
phreeqc3-examples/ex19.out
Normal file
@ -0,0 +1,74 @@
|
||||
Input file: ../examples/ex19
|
||||
Output file: ex19.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 19.--Linear, Freundlich and Langmuir isotherms for
|
||||
Cd sorption on loamy sand. Calculates Example 7.1
|
||||
from Appelo and Postma, 2005. Data from Christensen, 1984.
|
||||
SURFACE_MASTER_SPECIES
|
||||
Linear Linear
|
||||
Freundlich Freundlich
|
||||
Langmuir Langmuir
|
||||
SURFACE_SPECIES
|
||||
Linear = Linear
|
||||
Linear + Cd+2 = LinearCd+2
|
||||
log_k -100.7 # log10(0.2) - 100
|
||||
mole_balance LinearCdCl2
|
||||
Freundlich = Freundlich
|
||||
Freundlich + 0.722 Cd+2 = FreundlichCd+2
|
||||
log_k -102.61 # log10(0.421) + (0.722 - 1) * log10(112.4e6) - 100
|
||||
no_check
|
||||
mole_balance FreundlichCdCl2
|
||||
Langmuir = Langmuir
|
||||
Langmuir + Cd+2 = LangmuirCd+2
|
||||
log_k 6.56 # log10(112.4 / 30.9e-6)
|
||||
mole_balance LangmuirCdCl2
|
||||
SURFACE 1
|
||||
Linear 1e100 1 1
|
||||
Freundlich 1e100 1 1
|
||||
Langmuir 8.45e-8 1 1 # 9.5 / 112.4e6
|
||||
no_edl
|
||||
SOLUTION 1
|
||||
pH 6
|
||||
Ca 1
|
||||
Cl 2
|
||||
REACTION 1
|
||||
CdCl2 1
|
||||
0.7e-6 in 20
|
||||
USER_GRAPH Example 19
|
||||
-headings Linear Freundlich Langmuir
|
||||
-chart_title "Sorption Isotherms"
|
||||
-axis_titles "Dissolved Cd, in micrograms per kilogram water" "Sorbed Cd, in micrograms per gram soil"
|
||||
-plot_tsv_file ex19_meas.tsv
|
||||
-axis_scale x_axis 0 40
|
||||
-axis_scale y_axis 0 6
|
||||
-initial_solutions true
|
||||
-start
|
||||
10 x = act("Cd+2") * 112.4e6
|
||||
20 PLOT_XY x, mol("LinearCd+2")*112e6, color = Green, symbol = None, line_width = 2
|
||||
30 PLOT_XY x, mol("FreundlichCd+2")*112e6, color = Blue, symbol = None, line_width = 2
|
||||
40 PLOT_XY x, mol("LangmuirCd+2")*112e6, color = Orange, symbol = None, line_width = 2
|
||||
-end
|
||||
PRINT
|
||||
reset false
|
||||
-------------------------------
|
||||
End of Run after 0.016 Seconds.
|
||||
-------------------------------
|
||||
|
||||
17
phreeqc3-examples/ex19_meas.tsv
Normal file
17
phreeqc3-examples/ex19_meas.tsv
Normal file
@ -0,0 +1,17 @@
|
||||
c/(ug/L) Measured
|
||||
3.1 0.86
|
||||
6.1 1.12
|
||||
5.9 1.71
|
||||
7.1 1.68
|
||||
8.1 2.03
|
||||
9.9 2.46
|
||||
12.3 2.85
|
||||
13 3.36
|
||||
13.6 3.22
|
||||
16 3.25
|
||||
19.1 3.56
|
||||
24.1 3.76
|
||||
25.8 4.17
|
||||
27.6 4.58
|
||||
33.2 4.82
|
||||
36.4 5.19
|
||||
|
159
phreeqc3-examples/ex19b
Normal file
159
phreeqc3-examples/ex19b
Normal file
@ -0,0 +1,159 @@
|
||||
TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil
|
||||
#
|
||||
PRINT
|
||||
-reset false
|
||||
-user_print true
|
||||
SURFACE_MASTER_SPECIES
|
||||
# Monodentate 60%
|
||||
H_a H_aH; H_b H_bH; H_c H_cH; H_d H_dH
|
||||
H_e H_eH; H_f H_fH; H_g H_gH; H_h H_hH
|
||||
# Bidentate 40%
|
||||
H_ab H_abH2; H_ad H_adH2; H_af H_afH2; H_ah H_ahH2
|
||||
H_bc H_bcH2; H_be H_beH2; H_bg H_bgH2; H_cd H_cdH2
|
||||
H_cf H_cfH2; H_ch H_chH2; H_de H_deH2; H_dg H_dgH2
|
||||
SURFACE_SPECIES
|
||||
H_aH = H_aH; log_k 0; H_bH = H_bH; log_k 0; H_cH = H_cH; log_k 0; \
|
||||
H_dH = H_dH; log_k 0;
|
||||
H_eH = H_eH; log_k 0; H_fH = H_fH; log_k 0; H_gH = H_gH; log_k 0; \
|
||||
H_hH = H_hH; log_k 0;
|
||||
|
||||
H_abH2 = H_abH2; log_k 0; H_adH2 = H_adH2; log_k 0; H_afH2 = H_afH2; log_k 0;
|
||||
H_ahH2 = H_ahH2; log_k 0; H_bcH2 = H_bcH2; log_k 0; H_beH2 = H_beH2; log_k 0;
|
||||
H_bgH2 = H_bgH2; log_k 0; H_cdH2 = H_cdH2; log_k 0; H_cfH2 = H_cfH2; log_k 0;
|
||||
H_chH2 = H_chH2; log_k 0; H_deH2 = H_deH2; log_k 0; H_dgH2 = H_dgH2; log_k 0;
|
||||
# Protons
|
||||
H_aH = H_a- + H+; log_k -1.59
|
||||
H_bH = H_b- + H+; log_k -2.70
|
||||
H_cH = H_c- + H+; log_k -3.82
|
||||
H_dH = H_d- + H+; log_k -4.93
|
||||
|
||||
H_eH = H_e- + H+; log_k -6.88
|
||||
H_fH = H_f- + H+; log_k -8.72
|
||||
H_gH = H_g- + H+; log_k -10.56
|
||||
H_hH = H_h- + H+; log_k -12.40
|
||||
|
||||
H_abH2 = H_abH- + H+; log_k -1.59; H_abH- = H_ab-2 + H+; log_k -2.70
|
||||
H_adH2 = H_adH- + H+; log_k -1.59; H_adH- = H_ad-2 + H+; log_k -4.93
|
||||
H_afH2 = H_afH- + H+; log_k -1.59; H_afH- = H_af-2 + H+; log_k -8.72
|
||||
H_ahH2 = H_ahH- + H+; log_k -1.59; H_ahH- = H_ah-2 + H+; log_k -12.40
|
||||
H_bcH2 = H_bcH- + H+; log_k -2.70; H_bcH- = H_bc-2 + H+; log_k -3.82
|
||||
H_beH2 = H_beH- + H+; log_k -2.70; H_beH- = H_be-2 + H+; log_k -6.88
|
||||
H_bgH2 = H_bgH- + H+; log_k -2.70; H_bgH- = H_bg-2 + H+; log_k -10.56
|
||||
H_cdH2 = H_cdH- + H+; log_k -3.82; H_cdH- = H_cd-2 + H+; log_k -4.93
|
||||
H_cfH2 = H_cfH- + H+; log_k -3.82; H_cfH- = H_cf-2 + H+; log_k -8.72
|
||||
H_chH2 = H_chH- + H+; log_k -3.82; H_chH- = H_ch-2 + H+; log_k -12.40
|
||||
H_deH2 = H_deH- + H+; log_k -4.93; H_deH- = H_de-2 + H+; log_k -6.88
|
||||
H_dgH2 = H_dgH- + H+; log_k -4.93; H_dgH- = H_dg-2 + H+; log_k -10.56
|
||||
# Calcium
|
||||
H_aH + Ca+2 = H_aCa+ + H+; log_k -3.20
|
||||
H_bH + Ca+2 = H_bCa+ + H+; log_k -3.20
|
||||
H_cH + Ca+2 = H_cCa+ + H+; log_k -3.20
|
||||
H_dH + Ca+2 = H_dCa+ + H+; log_k -3.20
|
||||
|
||||
H_eH + Ca+2 = H_eCa+ + H+; log_k -6.99
|
||||
H_fH + Ca+2 = H_fCa+ + H+; log_k -6.99
|
||||
H_gH + Ca+2 = H_gCa+ + H+; log_k -6.99
|
||||
H_hH + Ca+2 = H_hCa+ + H+; log_k -6.99
|
||||
|
||||
H_abH2 + Ca+2 = H_abCa + 2H+; log_k -6.40
|
||||
H_adH2 + Ca+2 = H_adCa + 2H+; log_k -6.40
|
||||
H_afH2 + Ca+2 = H_afCa + 2H+; log_k -7.45
|
||||
H_ahH2 + Ca+2 = H_ahCa + 2H+; log_k -10.2
|
||||
H_bcH2 + Ca+2 = H_bcCa + 2H+; log_k -6.40
|
||||
H_beH2 + Ca+2 = H_beCa + 2H+; log_k -10.2
|
||||
H_bgH2 + Ca+2 = H_bgCa + 2H+; log_k -10.2
|
||||
H_cdH2 + Ca+2 = H_cdCa + 2H+; log_k -6.40
|
||||
H_cfH2 + Ca+2 = H_cfCa + 2H+; log_k -10.2
|
||||
H_chH2 + Ca+2 = H_chCa + 2H+; log_k -10.2
|
||||
H_deH2 + Ca+2 = H_deCa + 2H+; log_k -10.2
|
||||
H_dgH2 + Ca+2 = H_dgCa + 2H+; log_k -10.2
|
||||
# Cadmium
|
||||
H_aH + Cd+2 = H_aCd+ + H+; log_k -1.52
|
||||
H_bH + Cd+2 = H_bCd+ + H+; log_k -1.52
|
||||
H_cH + Cd+2 = H_cCd+ + H+; log_k -1.52
|
||||
H_dH + Cd+2 = H_dCd+ + H+; log_k -1.52
|
||||
|
||||
H_eH + Cd+2 = H_eCd+ + H+; log_k -5.57
|
||||
H_fH + Cd+2 = H_fCd+ + H+; log_k -5.57
|
||||
H_gH + Cd+2 = H_gCd+ + H+; log_k -5.57
|
||||
H_hH + Cd+2 = H_hCd+ + H+; log_k -5.57
|
||||
|
||||
H_abH2 + Cd+2 = H_abCd + 2H+; log_k -3.04
|
||||
H_adH2 + Cd+2 = H_adCd + 2H+; log_k -3.04
|
||||
H_afH2 + Cd+2 = H_afCd + 2H+; log_k -7.09
|
||||
H_ahH2 + Cd+2 = H_ahCd + 2H+; log_k -7.09
|
||||
H_bcH2 + Cd+2 = H_bcCd + 2H+; log_k -3.04
|
||||
H_beH2 + Cd+2 = H_beCd + 2H+; log_k -7.09
|
||||
H_bgH2 + Cd+2 = H_bgCd + 2H+; log_k -7.09
|
||||
H_cdH2 + Cd+2 = H_cdCd + 2H+; log_k -3.04
|
||||
H_cfH2 + Cd+2 = H_cfCd + 2H+; log_k -7.09
|
||||
H_chH2 + Cd+2 = H_chCd + 2H+; log_k -7.09
|
||||
H_deH2 + Cd+2 = H_deCd + 2H+; log_k -7.09
|
||||
H_dgH2 + Cd+2 = H_dgCd + 2H+; log_k -7.09
|
||||
|
||||
END
|
||||
SURFACE 1
|
||||
# 1 g soil = 0.7% Organic Matter ~ 3.5 mg Organic Carbon.
|
||||
# 7.1 meq charge per g OC
|
||||
# For Psi vs I (= ionic strength) dependence, adapt specific surface area in PHRC:
|
||||
# SS = 159300 - 220800/(I)^0.09 + 91260/(I)^0.18
|
||||
# Example: SS = 46514 m2/g for I = 0.003 mol/l
|
||||
#
|
||||
# 3.5 mg OC, 0.025 meq total charge, distributed over the sites:
|
||||
# charge on 4 nHA sites: -2.84 / 4 * 3.5e-3 / 1e3 (eq)
|
||||
H_a 2.48e-06 46.5e3 3.50e-03
|
||||
H_b 2.48e-06; H_c 2.48e-06; H_d 2.48e-06
|
||||
# charge on 4 nHB sites: 0.5 * charge on nHA sites
|
||||
H_e 1.24e-06; H_f 1.24e-06; H_g 1.24e-06; H_h 1.24e-06
|
||||
# charge on 12 diprotic sites: -2.84 / 12 * 3.5e-3 / 1e3
|
||||
H_ab 8.28e-07; H_ad 8.28e-07; H_af 8.28e-07; H_ah 8.28e-07
|
||||
H_bc 8.28e-07; H_be 8.28e-07; H_bg 8.28e-07; H_cd 8.28e-07
|
||||
H_cf 8.28e-07; H_ch 8.28e-07; H_de 8.28e-07; H_dg 8.28e-07
|
||||
-donnan
|
||||
# 1 g soil = 2.79 mg Fe = 0.05 mmol Fe = 4.45 mg FeOOH
|
||||
# 10% has ferrihydrite reactivity
|
||||
Hfo_w 1e-6 600 4.45e-4
|
||||
Hfo_s 0.025e-6
|
||||
-equilibrate 1
|
||||
EXCHANGE 1
|
||||
X 55.7e-6
|
||||
-equilibrate 1
|
||||
SOLUTION 1
|
||||
pH 6.0
|
||||
Ca 1
|
||||
Cl 2
|
||||
Cd 1e-6
|
||||
REACTION 1
|
||||
CdCl2 1
|
||||
2e-6 in 20
|
||||
USER_GRAPH Example 19
|
||||
-headings Cd_HumicAcids CdX2 Cd_Hfo TOTAL
|
||||
-chart_title "Deterministic Sorption Model"
|
||||
-axis_titles "Dissolved Cd, in micrograms per kilogram water" \
|
||||
"Sorbed Cd, in micrograms per gram soil"
|
||||
-plot_tsv_file ex19_meas.tsv
|
||||
-axis_scale x_axis 0 40
|
||||
-axis_scale y_axis 0 6
|
||||
-initial_solutions true
|
||||
-start
|
||||
10 H_Cd = SURF("Cd", "H") + EDL("Cd", "H")
|
||||
20 print CHR$(10) + " ug Cd/L =", tot("Cd") * 112.4e6, " ug Cd/g = ", H_Cd * 112.4e6 \
|
||||
," Kd (L/kg) = ", H_Cd*1e3/tot("Cd"), " ug Cd/g in DL =", \
|
||||
EDL("Cd", "H") * 112.4e6
|
||||
30 print "Excess meq Ca in DL =", EDL("Ca", "H")*2 - EDL("water", "H") * tot("Ca")*2
|
||||
40 print "Excess meq Cl in DL =", EDL("Cl", "H") - EDL("water", "H") * tot("Cl")
|
||||
50 print "Surface charge =", EDL("Charge", "H")
|
||||
55 af_OM = 1 / 9
|
||||
60 H_Ca = (SURF("Ca", "H") + EDL("Ca", "H")) * af_OM
|
||||
70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"),\
|
||||
'%.'
|
||||
80 x = TOT("Cd") * 112.4e6
|
||||
90 H_Cd = H_Cd * 112.4e6 * af_OM
|
||||
100 CdX2 = mol("CdX2") * 112.4e6 * 0.96
|
||||
110 Hfo_Cd = (mol("Hfo_wOCd+") + mol("Hfo_sOCd+")) * 112.4e6
|
||||
120 PLOT_XY x, H_Cd, color = Green, line_width = 2, symbol = None
|
||||
130 PLOT_XY x, CdX2, color = Brown, line_width = 2, symbol = None
|
||||
140 PLOT_XY x, Hfo_Cd, color = Black, line_width = 2, symbol = None
|
||||
150 PLOT_XY x, H_Cd + CdX2 + Hfo_Cd, color = Red, line_width = 2, symbol = None
|
||||
-end
|
||||
END
|
||||
28
phreeqc3-examples/ex19b.out
Normal file
28
phreeqc3-examples/ex19b.out
Normal file
@ -0,0 +1,28 @@
|
||||
Input file: ../examples/ex19b
|
||||
Output file: ex19b.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 19B.--Cd sorption on X, Hfo and OC in loamy soil
|
||||
PRINT
|
||||
reset false
|
||||
-------------------------------
|
||||
End of Run after 0.049 Seconds.
|
||||
-------------------------------
|
||||
|
||||
26
phreeqc3-examples/ex2
Normal file
26
phreeqc3-examples/ex2
Normal file
@ -0,0 +1,26 @@
|
||||
TITLE Example 2.--Temperature dependence of solubility
|
||||
of gypsum and anhydrite
|
||||
SOLUTION 1 Pure water
|
||||
pH 7.0
|
||||
temp 25.0
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gypsum 0.0 1.0
|
||||
Anhydrite 0.0 1.0
|
||||
REACTION_TEMPERATURE 1
|
||||
25.0 75.0 in 51 steps
|
||||
SELECTED_OUTPUT
|
||||
-file ex2.sel
|
||||
-temperature
|
||||
-si anhydrite gypsum
|
||||
USER_GRAPH 1 Example 2
|
||||
-headings Temperature Gypsum Anhydrite
|
||||
-chart_title "Gypsum-Anhydrite Stability"
|
||||
-axis_scale x_axis 25 75 5 0
|
||||
-axis_scale y_axis auto 0.05 0.1
|
||||
-axis_titles "Temperature, in degrees celsius" "Saturation index"
|
||||
-initial_solutions false
|
||||
-start
|
||||
10 graph_x TC
|
||||
20 graph_y SI("Gypsum") SI("Anhydrite")
|
||||
-end
|
||||
END
|
||||
4359
phreeqc3-examples/ex2.out
Normal file
4359
phreeqc3-examples/ex2.out
Normal file
File diff suppressed because it is too large
Load Diff
53
phreeqc3-examples/ex2.sel
Normal file
53
phreeqc3-examples/ex2.sel
Normal file
@ -0,0 +1,53 @@
|
||||
sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum
|
||||
1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990
|
||||
1 react 1 -99 0 1 7.06605 10.7446 25.000 -0.3045 0.0000
|
||||
1 react 1 -99 0 2 7.0524 10.6757 26.000 -0.2935 0.0000
|
||||
1 react 1 -99 0 3 7.03885 10.6076 27.000 -0.2825 0.0000
|
||||
1 react 1 -99 0 4 7.0254 10.5389 28.000 -0.2716 0.0000
|
||||
1 react 1 -99 0 5 7.01206 10.472 29.000 -0.2608 0.0000
|
||||
1 react 1 -99 0 6 6.99884 10.4047 30.000 -0.2500 0.0000
|
||||
1 react 1 -99 0 7 6.98574 10.3381 31.000 -0.2392 0.0000
|
||||
1 react 1 -99 0 8 6.97276 10.2711 32.000 -0.2285 0.0000
|
||||
1 react 1 -99 0 9 6.95991 10.2057 33.000 -0.2179 0.0000
|
||||
1 react 1 -99 0 10 6.94718 10.1398 34.000 -0.2073 0.0000
|
||||
1 react 1 -99 0 11 6.93459 10.0744 35.000 -0.1967 0.0000
|
||||
1 react 1 -99 0 12 6.92213 10.0095 36.000 -0.1862 0.0000
|
||||
1 react 1 -99 0 13 6.90981 -1.77748 37.000 -0.1757 0.0000
|
||||
1 react 1 -99 0 14 6.89762 9.88087 38.000 -0.1653 0.0000
|
||||
1 react 1 -99 0 15 6.88557 9.8475 39.000 -0.1549 0.0000
|
||||
1 react 1 -99 0 16 6.87366 9.75454 40.000 -0.1445 0.0000
|
||||
1 react 1 -99 0 17 6.86189 9.6907 41.000 -0.1342 0.0000
|
||||
1 react 1 -99 0 18 6.85026 9.62805 42.000 -0.1239 0.0000
|
||||
1 react 1 -99 0 19 6.83878 9.56563 43.000 -0.1137 0.0000
|
||||
1 react 1 -99 0 20 6.82743 9.50339 44.000 -0.1035 0.0000
|
||||
1 react 1 -99 0 21 6.81623 9.44156 45.000 -0.0934 0.0000
|
||||
1 react 1 -99 0 22 6.80517 9.38019 46.000 -0.0833 0.0000
|
||||
1 react 1 -99 0 23 6.79425 9.31898 47.000 -0.0732 0.0000
|
||||
1 react 1 -99 0 24 6.78347 9.25713 48.000 -0.0632 0.0000
|
||||
1 react 1 -99 0 25 6.77284 9.19657 49.000 -0.0532 0.0000
|
||||
1 react 1 -99 0 26 6.76235 -1.65496 50.000 -0.0432 0.0000
|
||||
1 react 1 -99 0 27 6.752 9.07753 51.000 -0.0333 0.0000
|
||||
1 react 1 -99 0 28 6.7418 9.04685 52.000 -0.0234 0.0000
|
||||
1 react 1 -99 0 29 6.73173 8.9571 53.000 -0.0136 0.0000
|
||||
1 react 1 -99 0 30 6.72181 -1.62168 54.000 -0.0038 0.0000
|
||||
1 react 1 -99 0 31 6.71125 8.83248 55.000 0.0000 -0.0060
|
||||
1 react 1 -99 0 32 6.70039 8.7747 56.000 0.0000 -0.0157
|
||||
1 react 1 -99 0 33 6.68965 8.71845 57.000 0.0000 -0.0254
|
||||
1 react 1 -99 0 34 6.67903 8.69145 58.000 0.0000 -0.0350
|
||||
1 react 1 -99 0 35 6.66853 8.63516 59.000 0.0000 -0.0446
|
||||
1 react 1 -99 0 36 6.65815 8.54826 60.000 0.0000 -0.0542
|
||||
1 react 1 -99 0 37 6.64789 8.4935 61.000 0.0000 -0.0638
|
||||
1 react 1 -99 0 38 6.63774 8.43727 62.000 0.0000 -0.0733
|
||||
1 react 1 -99 0 39 6.62771 8.38286 63.000 0.0000 -0.0828
|
||||
1 react 1 -99 0 40 6.6178 8.32762 64.000 0.0000 -0.0922
|
||||
1 react 1 -99 0 41 6.608 8.2729 65.000 0.0000 -0.1016
|
||||
1 react 1 -99 0 42 6.59833 8.21794 66.000 0.0000 -0.1110
|
||||
1 react 1 -99 0 43 6.58876 8.16425 67.000 0.0000 -0.1204
|
||||
1 react 1 -99 0 44 6.57931 8.10992 68.000 0.0000 -0.1297
|
||||
1 react 1 -99 0 45 6.56998 8.05651 69.000 0.0000 -0.1390
|
||||
1 react 1 -99 0 46 6.56075 8.00299 70.000 0.0000 -0.1483
|
||||
1 react 1 -99 0 47 6.55165 7.94963 71.000 0.0000 -0.1575
|
||||
1 react 1 -99 0 48 6.54265 7.89527 72.000 0.0000 -0.1667
|
||||
1 react 1 -99 0 49 6.53376 7.84251 73.000 0.0000 -0.1758
|
||||
1 react 1 -99 0 50 6.52499 7.79021 74.000 0.0000 -0.1850
|
||||
1 react 1 -99 0 51 6.51633 7.73768 75.000 0.0000 -0.1941
|
||||
8
phreeqc3-examples/ex20-c13.tsv
Normal file
8
phreeqc3-examples/ex20-c13.tsv
Normal file
@ -0,0 +1,8 @@
|
||||
X Netpath
|
||||
0.0025 -13.361
|
||||
0.005 -9.34
|
||||
0.010 -4.74
|
||||
0.020 -1.96
|
||||
0.030 -1.46
|
||||
0.040 -1.37
|
||||
0.050 -1.355
|
||||
|
8
phreeqc3-examples/ex20-c14.tsv
Normal file
8
phreeqc3-examples/ex20-c14.tsv
Normal file
@ -0,0 +1,8 @@
|
||||
X Netpath
|
||||
0.0025 58.574
|
||||
0.005 38.06
|
||||
0.010 16.073
|
||||
0.020 2.87
|
||||
0.030 0.51
|
||||
0.040 0.09
|
||||
0.050 0.017
|
||||
|
36
phreeqc3-examples/ex20a
Normal file
36
phreeqc3-examples/ex20a
Normal file
@ -0,0 +1,36 @@
|
||||
#must use DATABASE iso.dat
|
||||
TITLE Example 20A.--Calculate carbonate solid solution
|
||||
PRINT
|
||||
-censor_species 1e-006
|
||||
SOLUTION 1 # water to find composition of marine carbonate
|
||||
pH 8.2
|
||||
Na 1 charge
|
||||
Ca 10 Calcite 0
|
||||
C 2
|
||||
[13C] 0 # permil
|
||||
[14C] 0 # pmc
|
||||
D 0 # permil
|
||||
[18O] 0 # permil
|
||||
END
|
||||
SOLID_SOLUTION 1 No [14C]
|
||||
Calcite
|
||||
-comp Calcite 0
|
||||
-comp CaCO2[18O](s) 0
|
||||
-comp CaCO[18O]2(s) 0
|
||||
-comp CaC[18O]3(s) 0
|
||||
-comp Ca[13C]O3(s) 0
|
||||
-comp Ca[13C]O2[18O](s) 0
|
||||
-comp Ca[13C]O[18O]2(s) 0
|
||||
-comp Ca[13C][18O]3(s) 0
|
||||
END
|
||||
RUN_CELLS
|
||||
-cells 1
|
||||
USER_PRINT
|
||||
-start
|
||||
10 PRINT pad("Component", 20), "Mole fraction"
|
||||
20 t = LIST_S_S("Calcite", count, name$, moles)
|
||||
30 for i = 1 to count
|
||||
40 PRINT pad(name$(i),20), moles(i)/t
|
||||
50 next i
|
||||
-end
|
||||
END
|
||||
456
phreeqc3-examples/ex20a.out
Normal file
456
phreeqc3-examples/ex20a.out
Normal file
@ -0,0 +1,456 @@
|
||||
Input file: ../examples/ex20a
|
||||
Output file: ex20a.out
|
||||
Database file: ../database/iso.dat
|
||||
|
||||
------------------
|
||||
Reading data base.
|
||||
------------------
|
||||
|
||||
SOLUTION_MASTER_SPECIES
|
||||
SOLUTION_SPECIES
|
||||
PHASES
|
||||
EXCHANGE_MASTER_SPECIES
|
||||
EXCHANGE_SPECIES
|
||||
SURFACE_MASTER_SPECIES
|
||||
SURFACE_SPECIES
|
||||
SOLUTION_MASTER_SPECIES
|
||||
ISOTOPES
|
||||
ISOTOPE_RATIOS
|
||||
ISOTOPE_ALPHAS
|
||||
NAMED_EXPRESSIONS
|
||||
CALCULATE_VALUES
|
||||
CALCULATE_VALUES
|
||||
SOLUTION_SPECIES
|
||||
PHASES
|
||||
------------------------------------
|
||||
Reading input data for simulation 1.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 20A.--Calculate carbonate solid solution
|
||||
PRINT
|
||||
censor_species 1e-006
|
||||
SOLUTION 1 # water to find composition of marine carbonate
|
||||
pH 8.2
|
||||
Na 1 charge
|
||||
Ca 10 Calcite 0
|
||||
C 2
|
||||
[13C] 0 # permil
|
||||
[14C] 0 # pmc
|
||||
D 0 # permil
|
||||
[18O] 0 # permil
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 20A.--Calculate carbonate solid solution
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1.
|
||||
|
||||
-----------------------------------Isotopes------------------------------------
|
||||
|
||||
Isotope Molality Moles Ratio Units
|
||||
|
||||
H 1.10997e+02 1.10997e+02
|
||||
D 1.72889e-02 1.72889e-02 0.00000e+00 permil
|
||||
T 0.00000e+00 0.00000e+00 0.00000e+00 TU
|
||||
|
||||
C 1.97789e-03 1.97789e-03
|
||||
[13C] 2.21132e-05 2.21132e-05 0.00000e+00 permil
|
||||
[14C] 0.00000e+00 0.00000e+00 0.00000e+00 pmc
|
||||
|
||||
O 5.54011e+01 5.54011e+01
|
||||
[18O] 1.11090e-01 1.11090e-01 0.00000e+00 permil
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 2.000e-03 2.000e-03
|
||||
Ca 3.091e-04 3.091e-04 Equilibrium with Calcite
|
||||
Na 1.380e-03 1.380e-03 Charge balance
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.200
|
||||
pe = 4.000
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 2.294e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.998e-03
|
||||
Total CO2 (mol/kg) = 2.000e-03
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = 1.667e-13
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 8
|
||||
Total H = 1.109971e+02
|
||||
Total O = 5.540110e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 1.673e-06 1.586e-06 -5.776 -5.800 -0.023 (0)
|
||||
H3O+ 6.628e-09 6.310e-09 -8.179 -8.200 -0.021 0.00
|
||||
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -77.792 -77.792 0.000 (0)
|
||||
C(4) 2.000e-03
|
||||
HCO3- 1.944e-03 1.844e-03 -2.711 -2.734 -0.023 (0)
|
||||
CO2 2.615e-05 2.616e-05 -4.583 -4.582 0.000 (0)
|
||||
CO3-2 1.693e-05 1.371e-05 -4.771 -4.863 -0.092 (0)
|
||||
CaHCO3+ 5.989e-06 5.687e-06 -5.223 -5.245 -0.023 (0)
|
||||
CaCO3 5.562e-06 5.565e-06 -5.255 -5.255 0.000 (0)
|
||||
NaHCO3 1.355e-06 1.356e-06 -5.868 -5.868 0.000 (0)
|
||||
NaCO3- 3.519e-07 3.338e-07 -6.454 -6.477 -0.023 (0)
|
||||
Ca 3.091e-04
|
||||
Ca+2 2.975e-04 2.417e-04 -3.527 -3.617 -0.090 (0)
|
||||
CaHCO3+ 5.989e-06 5.687e-06 -5.223 -5.245 -0.023 (0)
|
||||
CaCO3 5.562e-06 5.565e-06 -5.255 -5.255 0.000 (0)
|
||||
H(0) 5.634e-28
|
||||
H2 2.817e-28 2.819e-28 -27.550 -27.550 0.000 (0)
|
||||
Na 1.380e-03
|
||||
Na+ 1.379e-03 1.308e-03 -2.861 -2.883 -0.023 (0)
|
||||
NaHCO3 1.355e-06 1.356e-06 -5.868 -5.868 0.000 (0)
|
||||
NaCO3- 3.519e-07 3.338e-07 -6.454 -6.477 -0.023 (0)
|
||||
O(0) 1.049e-37
|
||||
O2 5.243e-38 5.246e-38 -37.280 -37.280 0.000 (0)
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
Calcite -0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -74.93 -77.79 -2.86 CH4
|
||||
CO2(g) -3.11 -4.58 -1.47 CO2
|
||||
H2(g) -24.40 -27.55 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
O2(g) -34.39 -37.28 -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.
|
||||
------------------------------------
|
||||
|
||||
SOLID_SOLUTION 1 No [14C]
|
||||
Calcite
|
||||
component Calcite 0
|
||||
component CaCO2[18O](s) 0
|
||||
component CaCO[18O]2(s) 0
|
||||
component CaC[18O]3(s) 0
|
||||
component Ca[13C]O3(s) 0
|
||||
component Ca[13C]O2[18O](s) 0
|
||||
component Ca[13C]O[18O]2(s) 0
|
||||
component Ca[13C][18O]3(s) 0
|
||||
END
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 3.
|
||||
------------------------------------
|
||||
|
||||
RUN_CELLS
|
||||
-cells 1
|
||||
USER_PRINT
|
||||
start
|
||||
10 PRINT pad("Component", 20), "Mole fraction"
|
||||
20 t = LIST_S_S("Calcite", count, name$, moles)
|
||||
30 for i = 1 to count
|
||||
40 PRINT pad(name$(i),20), moles(i)/t
|
||||
50 next i
|
||||
end
|
||||
END
|
||||
--------------------------
|
||||
Beginning of run as cells.
|
||||
--------------------------
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using solution 1.
|
||||
Using solid solution assemblage 1. No [14C]
|
||||
|
||||
----------------------------------User print-----------------------------------
|
||||
|
||||
Component Mole fraction
|
||||
Calcite 9.8283e-01
|
||||
Ca[13C]O3(s) 1.1011e-02
|
||||
CaCO2[18O](s) 6.0825e-03
|
||||
Ca[13C]O2[18O](s) 6.8147e-05
|
||||
CaCO[18O]2(s) 1.2548e-05
|
||||
Ca[13C]O[18O]2(s) 1.4058e-07
|
||||
CaC[18O]3(s) 8.6284e-09
|
||||
Ca[13C][18O]3(s) 9.6671e-11
|
||||
|
||||
--------------------------------Solid solutions--------------------------------
|
||||
|
||||
|
||||
Solid solution Component Moles Delta moles Mole fract
|
||||
|
||||
Calcite 2.54e-07
|
||||
Calcite 2.49e-07 2.49e-07 9.83e-01
|
||||
CaCO2[18O](s) 1.54e-09 1.54e-09 6.08e-03
|
||||
CaCO[18O]2(s) 3.18e-12 3.18e-12 1.25e-05
|
||||
CaC[18O]3(s) 2.19e-15 2.19e-15 8.63e-09
|
||||
Ca[13C]O3(s) 2.79e-09 2.79e-09 1.10e-02
|
||||
Ca[13C]O2[18O](s) 1.73e-11 1.73e-11 6.81e-05
|
||||
Ca[13C]O[18O]2(s) 3.56e-14 3.56e-14 1.41e-07
|
||||
Ca[13C][18O]3(s) 2.45e-17 2.45e-17 9.67e-11
|
||||
|
||||
--------------------------------Isotope Ratios---------------------------------
|
||||
|
||||
Isotope Ratio Ratio Input Units
|
||||
|
||||
R(D) 1.55760e-04 2.2204e-13 permil
|
||||
R(18O) 2.00520e-03 -3.9446e-07 permil
|
||||
R(13C) 1.11802e-02 -0.00026756 permil
|
||||
R(D) H2O(l) 1.55760e-04 1.138e-05 permil
|
||||
R(18O) H2O(l) 2.00520e-03 -3.9132e-05 permil
|
||||
R(D) OH- 3.70888e-05 -761.88 permil
|
||||
R(18O) OH- 1.93086e-03 -37.072 permil
|
||||
R(D) H3O+ 1.62250e-04 41.665 permil
|
||||
R(18O) H3O+ 2.05157e-03 23.123 permil
|
||||
R(D) H2(aq) 1.55760e-04 1.138e-05 permil
|
||||
R(13C) CO2(aq) 1.10852e-02 -8.4965 permil
|
||||
R(18O) CO2(aq) 2.08959e-03 42.084 permil
|
||||
R(D) HCO3- 1.55760e-04 1.1383e-05 permil
|
||||
R(18O) HCO3- 2.00520e-03 -3.9132e-05 permil
|
||||
R(13C) HCO3- 1.11816e-02 0.12942 permil
|
||||
R(18O) CO3-2 2.00520e-03 -3.9134e-05 permil
|
||||
R(13C) CO3-2 1.11656e-02 -1.3058 permil
|
||||
R(D) CH4(aq) 1.55760e-04 1.1377e-05 permil
|
||||
R(13C) CH4(aq) 1.10852e-02 -8.4965 permil
|
||||
R(18O) Calcite 2.06293e-03 28.79 permil
|
||||
R(13C) Calcite 1.12038e-02 2.1103 permil
|
||||
|
||||
--------------------------------Isotope Alphas---------------------------------
|
||||
|
||||
1000ln(Alpha)
|
||||
----------------------
|
||||
Isotope Ratio Solution alpha Solution 25.0 C
|
||||
|
||||
Alpha D OH-/H2O(l) 0.23812 -1435 -1435
|
||||
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
|
||||
Alpha D H3O+/H2O(l) 1.0417 40.82 40.82
|
||||
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
|
||||
Alpha D H2(aq)/H2O(l) 1 -3.3307e-12 0
|
||||
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
|
||||
Alpha D HCO3-/H2O(l) 1 2.254e-09 0
|
||||
Alpha 18O HCO3-/H2O(l) 1 -2.1094e-12 0
|
||||
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
|
||||
Alpha 18O CO3-2/H2O(l) 1 -1.5682e-09 0
|
||||
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
|
||||
Alpha D CH4(aq)/H2O(l) 1 -3.7478e-09 0
|
||||
Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0
|
||||
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
|
||||
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 1.984e-03 1.978e-03
|
||||
Ca 3.098e-04 3.088e-04
|
||||
D 1.734e-02 1.729e-02
|
||||
Na 1.385e-03 1.380e-03
|
||||
[13C] 2.218e-05 2.211e-05
|
||||
[18O] 1.114e-01 1.111e-01
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.199 Charge balance
|
||||
pe = -2.402 Adjusted to redox equilibrium
|
||||
Activity of water = 0.998
|
||||
Ionic strength (mol/kgw) = 2.301e-03
|
||||
Mass of water (kg) = 9.968e-01
|
||||
Total alkalinity (eq/kg) = 2.004e-03
|
||||
Total CO2 (mol/kg) = 1.984e-03
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = 1.667e-13
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 28
|
||||
Total H = 1.109971e+02
|
||||
Total O = 5.540110e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0)
|
||||
H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 0.00
|
||||
H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07
|
||||
C(-4) 2.764e-27
|
||||
CH4 2.763e-27 2.764e-27 -26.559 -26.558 0.000 (0)
|
||||
CH3D 1.721e-30 1.722e-30 -29.764 -29.764 0.000 (0)
|
||||
C(4) 1.984e-03
|
||||
HCO3- 1.916e-03 1.817e-03 -2.718 -2.741 -0.023 (0)
|
||||
CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0)
|
||||
CO3-2 1.661e-05 1.344e-05 -4.780 -4.872 -0.092 (0)
|
||||
CaHCO3+ 5.917e-06 5.618e-06 -5.228 -5.250 -0.023 (0)
|
||||
CaCO3 5.466e-06 5.469e-06 -5.262 -5.262 0.000 (0)
|
||||
HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
|
||||
HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
|
||||
HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
|
||||
NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0)
|
||||
NaCO3- 3.463e-07 3.284e-07 -6.461 -6.484 -0.023 (0)
|
||||
DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0)
|
||||
CO[18O] 1.085e-07 1.086e-07 -6.964 -6.964 0.000 (0)
|
||||
CO2[18O]-2 9.993e-08 8.086e-08 -7.000 -7.092 -0.092 (0)
|
||||
CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0)
|
||||
CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
|
||||
CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
|
||||
CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
|
||||
HCO[18O]2- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
|
||||
HC[18O]2O- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
|
||||
HC[18O]O[18O]- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
|
||||
NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
|
||||
NaHCO2[18O] 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
|
||||
NaHCO[18O]O 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
|
||||
NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0)
|
||||
Ca 3.098e-04
|
||||
Ca+2 2.982e-04 2.422e-04 -3.525 -3.616 -0.090 (0)
|
||||
CaHCO3+ 5.917e-06 5.618e-06 -5.228 -5.250 -0.023 (0)
|
||||
CaCO3 5.466e-06 5.469e-06 -5.262 -5.262 0.000 (0)
|
||||
CaH[13C]O3+ 6.616e-08 6.281e-08 -7.179 -7.202 -0.023 (0)
|
||||
Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0)
|
||||
CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0)
|
||||
CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
|
||||
CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
|
||||
CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
|
||||
CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0)
|
||||
Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0)
|
||||
D(0) 5.649e-19
|
||||
HD 5.648e-19 5.651e-19 -18.248 -18.248 0.000 (0)
|
||||
D2 4.399e-23 4.401e-23 -22.357 -22.356 0.000 (0)
|
||||
D(1) 1.734e-02
|
||||
HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0)
|
||||
HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0)
|
||||
D2O 1.348e-06 2.421e-08 -5.870 -7.616 -1.746 (0)
|
||||
DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0)
|
||||
H(0) 3.627e-15
|
||||
H2 1.813e-15 1.814e-15 -14.742 -14.741 0.000 (0)
|
||||
HD 5.648e-19 5.651e-19 -18.248 -18.248 0.000 (0)
|
||||
Na 1.385e-03
|
||||
Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0)
|
||||
NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0)
|
||||
NaCO3- 3.463e-07 3.284e-07 -6.461 -6.484 -0.023 (0)
|
||||
NaH[13C]O3 1.499e-08 1.499e-08 -7.824 -7.824 0.000 (0)
|
||||
Na[13C]O3- 3.866e-09 3.667e-09 -8.413 -8.436 -0.023 (0)
|
||||
NaHCO2[18O] 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
|
||||
NaHCO[18O]O 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
|
||||
NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
|
||||
NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0)
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -62.900 -62.899 0.000 (0)
|
||||
O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0)
|
||||
[13C](-4) 3.064e-29
|
||||
[13C]H4 3.062e-29 3.064e-29 -28.514 -28.514 0.000 (0)
|
||||
[13C]H3D 1.908e-32 1.909e-32 -31.719 -31.719 0.000 (0)
|
||||
[13C](4) 2.218e-05
|
||||
H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0)
|
||||
[13C]O2 2.878e-07 2.880e-07 -6.541 -6.541 0.000 (0)
|
||||
[13C]O3-2 1.855e-07 1.501e-07 -6.732 -6.824 -0.092 (0)
|
||||
CaH[13C]O3+ 6.616e-08 6.281e-08 -7.179 -7.202 -0.023 (0)
|
||||
Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0)
|
||||
H[13C]O2[18O]- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
|
||||
H[13C][18O]O2- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
|
||||
H[13C]O[18O]O- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
|
||||
NaH[13C]O3 1.499e-08 1.499e-08 -7.824 -7.824 0.000 (0)
|
||||
Na[13C]O3- 3.866e-09 3.667e-09 -8.413 -8.436 -0.023 (0)
|
||||
D[13C]O3- 3.337e-09 3.165e-09 -8.477 -8.500 -0.023 (0)
|
||||
[13C]O[18O] 1.203e-09 1.204e-09 -8.920 -8.920 0.000 (0)
|
||||
[13C]O2[18O]-2 1.116e-09 9.028e-10 -8.952 -9.044 -0.092 (0)
|
||||
Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0)
|
||||
CaH[13C][18O]O2+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
|
||||
CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
|
||||
CaH[13C]O2[18O]+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
|
||||
H[13C][18O]2O- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
|
||||
H[13C][18O]O[18O]- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
|
||||
H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
|
||||
NaH[13C]O2[18O] 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
|
||||
NaH[13C]O[18O]O 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
|
||||
NaH[13C][18O]O2 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
|
||||
Na[13C]O2[18O]- 2.326e-11 2.206e-11 -10.633 -10.656 -0.023 (0)
|
||||
[18O](-2) 1.114e-01
|
||||
H2[18O] 1.114e-01 2.001e-03 -0.953 -2.699 -1.746 (0)
|
||||
HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0)
|
||||
HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
|
||||
HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
|
||||
HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
|
||||
[18O](0) 0.000e+00
|
||||
O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0)
|
||||
[18O]2 0.000e+00 0.000e+00 -68.295 -68.295 0.000 (0)
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
[13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2
|
||||
[13C]D4(g) -40.88 -43.74 -2.86 [13C]D4
|
||||
[13C]H2D2(g) -32.49 -36.13 -3.64 [13C]H2D2
|
||||
[13C]H3D(g) -28.86 -32.32 -3.46 [13C]H3D
|
||||
[13C]H4(g) -25.65 -28.51 -2.86 [13C]H4
|
||||
[13C]HD3(g) -36.47 -39.94 -3.46 [13C]HD3
|
||||
[13C]O2(g) -5.07 -6.54 -1.47 [13C]O2
|
||||
[13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O]
|
||||
[18O]2(g) -66.00 -68.29 -2.29 [18O]2
|
||||
C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2
|
||||
Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3
|
||||
Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O]
|
||||
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
||||
Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2
|
||||
CaC[18O]3(s) -8.06 0.10 8.16 CaC[18O]3
|
||||
CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O]
|
||||
CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2
|
||||
Calcite -0.01 -8.49 -8.48 CaCO3
|
||||
CD4(g) -38.93 -41.79 -2.86 CD4
|
||||
CH2D2(g) -30.54 -34.17 -3.64 CH2D2
|
||||
CH3D(g) -26.90 -30.37 -3.46 CH3D
|
||||
CH4(g) -23.70 -26.56 -2.86 CH4
|
||||
CHD3(g) -34.52 -37.98 -3.46 CHD3
|
||||
CO2(g) -3.12 -4.59 -1.47 CO2
|
||||
CO[18O](g) -5.50 -7.28 -1.79 CO[18O]
|
||||
D2(g) -19.21 -22.36 -3.15 D2
|
||||
D2[18O](g) -11.89 -10.31 1.58 D2[18O]
|
||||
D2O(g) -9.19 -7.62 1.58 D2O
|
||||
H2(g) -11.59 -14.74 -3.15 H2
|
||||
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
HD(g) -15.10 -18.55 -3.45 HD
|
||||
HD[18O](g) -7.75 -6.51 1.25 HD[18O]
|
||||
HDO(g) -5.05 -3.81 1.24 HDO
|
||||
O2(g) -60.01 -62.90 -2.89 O2
|
||||
O[18O](g) -62.70 -65.60 -2.89 O[18O]
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 4.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.089 Seconds.
|
||||
-------------------------------
|
||||
|
||||
158
phreeqc3-examples/ex20b
Normal file
158
phreeqc3-examples/ex20b
Normal file
@ -0,0 +1,158 @@
|
||||
#must use DATABASE iso.dat
|
||||
TITLE Example 20B.--Isotope evolution.
|
||||
PRINT
|
||||
-censor_species 1e-006
|
||||
KNOBS
|
||||
-diagonal_scale
|
||||
-step 10
|
||||
-pe 5
|
||||
#
|
||||
# Open system calculation
|
||||
#
|
||||
SOLID_SOLUTION 1 With [14C]
|
||||
Calcite
|
||||
-comp Calcite 0
|
||||
-comp CaCO2[18O](s) 0
|
||||
-comp CaCO[18O]2(s) 0
|
||||
-comp CaC[18O]3(s) 0
|
||||
-comp Ca[13C]O3(s) 0
|
||||
-comp Ca[13C]O2[18O](s) 0
|
||||
-comp Ca[13C]O[18O]2(s) 0
|
||||
-comp Ca[13C][18O]3(s) 0
|
||||
-comp Ca[14C]O3(s) 0
|
||||
-comp Ca[14C]O2[18O](s) 0
|
||||
-comp Ca[14C]O[18O]2(s) 0
|
||||
-comp Ca[14C][18O]3(s) 0
|
||||
END
|
||||
REACTION 1
|
||||
Calcite 9.8283e-001
|
||||
Ca[13C]O3(s) 1.1011e-002
|
||||
CaCO2[18O](s) 6.0825e-003
|
||||
Ca[13C]O2[18O](s) 6.8147e-005
|
||||
CaCO[18O]2(s) 1.2548e-005
|
||||
Ca[13C]O[18O]2(s) 1.4058e-007
|
||||
CaC[18O]3(s) 8.6284e-009
|
||||
Ca[13C][18O]3(s) 9.6671e-011
|
||||
0.0005 mole
|
||||
END
|
||||
USER_PRINT
|
||||
10 PRINT "Calcite added: ", GET(0) * RXN
|
||||
USER_GRAPH 1 Example 20
|
||||
-headings Open--Dissolved Open--Calcite
|
||||
-chart_title "Oxygen-18"
|
||||
-axis_titles "Marine calcite reacted, in moles" "Permil"
|
||||
-axis_scale x_axis 0 0.05 a a
|
||||
-axis_scale y_axis -10 30 a a
|
||||
-start
|
||||
10 PUT(GET(0) + 1, 0)
|
||||
20 PLOT_XY RXN*GET(0),ISO("R(18O)"), color=Red, line_w=2, symbol=None
|
||||
30 PLOT_XY RXN*GET(0),ISO("R(18O)_Calcite"), color=Green, line_w=2, symbol=None
|
||||
-end
|
||||
END
|
||||
USER_GRAPH 2 Example 20
|
||||
-headings Open--Dissolved Open-Calcite
|
||||
-chart_title "Carbon-13"
|
||||
-axis_titles "Marine calcite reacted, in moles" "Permil"
|
||||
-axis_scale x_axis 0 0.05 a a
|
||||
-axis_scale y_axis -25 5.0 a a
|
||||
-plot_tsv ex20-c13.tsv
|
||||
-start
|
||||
10 PLOT_XY RXN*GET(0),ISO("R(13C)"), color=Red, line_w=2, symbol=None
|
||||
20 PLOT_XY RXN*GET(0),ISO("R(13C)_Calcite"), color=Green, line_w=2, symbol=None
|
||||
-end
|
||||
END
|
||||
USER_GRAPH 3 Example 20
|
||||
-headings Open--Dissolved Open--Calcite
|
||||
-chart_title "Carbon-14"
|
||||
-axis_titles "Marine calcite reacted, in moles" "Percent modern carbon"
|
||||
-axis_scale x_axis 0 0.05 a a
|
||||
-axis_scale y_axis 0 100 a a
|
||||
-plot_tsv ex20-c14.tsv
|
||||
-start
|
||||
10 PLOT_XY RXN*GET(0),ISO("R(14C)"), color=Red, line_w=2, symbol=None
|
||||
20 PLOT_XY RXN*GET(0),ISO("R(14C)_Calcite"), color=Green, line_w=2, symbol=None
|
||||
-end
|
||||
END
|
||||
SOLUTION 1
|
||||
pH 5 charge
|
||||
pe 10
|
||||
C 2 CO2(g) -1.0
|
||||
[13C] -25 # permil
|
||||
[14C] 100 # pmc
|
||||
[18O] -5 # permil
|
||||
SELECTED_OUTPUT
|
||||
-reset false
|
||||
-file ex20_open
|
||||
USER_PUNCH
|
||||
-start
|
||||
10 FOR i = 1 to 100
|
||||
20 PUNCH EOL$ + "USE solution 1"
|
||||
30 PUNCH EOL$ + "USE solid_solution 1"
|
||||
40 PUNCH EOL$ + "USE reaction 1"
|
||||
50 PUNCH EOL$ + "SAVE solution 1"
|
||||
60 PUNCH EOL$ + "END"
|
||||
70 NEXT i
|
||||
-end
|
||||
END
|
||||
PRINT
|
||||
-selected_output false
|
||||
END
|
||||
INCLUDE$ ex20_open
|
||||
END
|
||||
#
|
||||
# Closed system calculation
|
||||
#
|
||||
USER_GRAPH 1 Oxygen-18
|
||||
-headings Closed--Dissolved Closed--Calcite
|
||||
-start
|
||||
10 PUT(GET(1) + 1, 1)
|
||||
20 PLOT_XY RXN*GET(1),ISO("R(18O)"), color=Blue, line_w=0, symbol=Circle
|
||||
30 PLOT_XY RXN*GET(1),ISO("R(18O)_Calcite"), color=Black, line_w=0, symbol=Circle
|
||||
-end
|
||||
END
|
||||
USER_GRAPH 2 Carbon-13
|
||||
-headings Closed--Dissolved Closed--Calcite
|
||||
-start
|
||||
10 PLOT_XY RXN*GET(1),ISO("R(13C)"), color=Blue, line_w=2, symbol=None
|
||||
20 PLOT_XY RXN*GET(1),ISO("R(13C)_Calcite"), color=Black, line_w=2, symbol=None
|
||||
-end
|
||||
END
|
||||
USER_GRAPH 3 Carbon-14
|
||||
-headings Closed--Dissolved Closed--Calcite
|
||||
-start
|
||||
10 PLOT_XY RXN*GET(1),ISO("R(14C)"), color=Blue, line_w=2, symbol=None
|
||||
20 PLOT_XY RXN*GET(1),ISO("R(14C)_Calcite"), color=Black, line_w=2, symbol=None
|
||||
-end
|
||||
END
|
||||
USER_PRINT
|
||||
10 PRINT "Calcite added: ", GET(1), GET(1)*0.0005, RXN
|
||||
SOLUTION 1
|
||||
pH 5 charge
|
||||
pe 10
|
||||
C 2 CO2(g) -1.0
|
||||
[13C] -25 # permil
|
||||
[14C] 100 # pmc
|
||||
[18O] -5 # permil
|
||||
END
|
||||
INCREMENTAL_REACTIONS true
|
||||
# Alternative to redefinition of REACTION 1
|
||||
#REACTION_MODIFY 1
|
||||
# -steps
|
||||
# 0.05
|
||||
# -equal_increments 1
|
||||
# -count_steps 100
|
||||
REACTION 1
|
||||
Calcite 9.8283e-001
|
||||
Ca[13C]O3(s) 1.1011e-002
|
||||
CaCO2[18O](s) 6.0825e-003
|
||||
Ca[13C]O2[18O](s) 6.8147e-005
|
||||
CaCO[18O]2(s) 1.2548e-005
|
||||
Ca[13C]O[18O]2(s) 1.4058e-007
|
||||
CaC[18O]3(s) 8.6284e-009
|
||||
Ca[13C][18O]3(s) 9.6671e-011
|
||||
0.05 mole in 100 steps
|
||||
RUN_CELLS
|
||||
-cells 1
|
||||
END
|
||||
|
||||
|
||||
53632
phreeqc3-examples/ex20b.out
Normal file
53632
phreeqc3-examples/ex20b.out
Normal file
File diff suppressed because it is too large
Load Diff
357
phreeqc3-examples/ex21
Normal file
357
phreeqc3-examples/ex21
Normal file
@ -0,0 +1,357 @@
|
||||
TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201
|
||||
|
||||
KNOBS; -tol 1e-16
|
||||
SOLUTION_MASTER_SPECIES
|
||||
# element species alk gfw_formula element_gfw
|
||||
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 1e6 0; -dw 2.236e-9
|
||||
# Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.23
|
||||
# Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55
|
||||
# Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.23
|
||||
# adapted for the harmonic mean calc's in version 3.4.2
|
||||
Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.6
|
||||
Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72
|
||||
Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.6
|
||||
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
|
||||
|
||||
|
||||
|
||||
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
|
||||
# uncomment tracer concentrations and kg water 1 by 1...
|
||||
Hto 1.14e-6; -water 0.2
|
||||
# Cl_tr 2.505e-2; -water 0.502
|
||||
# Cs 1; Na_tr 1.87e-7; -water 1.02
|
||||
SELECTED_OUTPUT
|
||||
-file radial; -reset false
|
||||
USER_PUNCH
|
||||
# Define symbols and pi...
|
||||
1 nl$ = EOL$ # newline
|
||||
2 x$ = CHR$(35) # cross '#'
|
||||
3 sc$ = CHR$(59) # semicolon ';'
|
||||
4 pi = 2 * ARCTAN(1e10) # 3.14159...
|
||||
|
||||
# Define experimental parameters...
|
||||
10 height = 0.052 # length of the clay cylinder / m
|
||||
20 r_int = 6.58e-3 # inner radius of clay cylinder / m
|
||||
30 r_ext = 25.4e-3 # outer radius
|
||||
40 thickn_filter1 = 1.8e-3 # tracer-in filter thickness / m
|
||||
50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m
|
||||
60 por_filter1 = 0.418 # porosity
|
||||
70 por_filter2 = 0.367
|
||||
80 G_filter1 = 4.18 # geometrical factor. (for filters, G = por / 10)
|
||||
90 G_filter2 = 3.67
|
||||
100 V_end = 0.2 # volume of the tracer-out solution / L
|
||||
110 thickn_clay = r_ext - r_int # clay thickness / m
|
||||
120 por_clay = 0.159
|
||||
130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L)
|
||||
# 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater)
|
||||
# adapted for the harmonic mean calc's in version 3.4.2
|
||||
140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater)
|
||||
150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
|
||||
|
||||
160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
|
||||
170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
|
||||
180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4)
|
||||
# experimental times (seconds) for HTO, 36Cl, 22Na and Cs, respectively,
|
||||
# in order of increasing times...
|
||||
200 DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000
|
||||
210 READ exp_time(1), exp_time(2), exp_time(3), exp_time(4)
|
||||
# scale y1-axis (flux) (not used)...
|
||||
230 DATA '1', '1', '1', '1'
|
||||
240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4)
|
||||
# scale y2-axis (mass) (not used)...
|
||||
260 DATA '1', '1', '1', '1'
|
||||
270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4)
|
||||
# scale max of the profile y axes...
|
||||
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)
|
||||
|
||||
# Define model parameters...
|
||||
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 = 0.117 # fraction of free pore water (0.01 - 1)
|
||||
400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer
|
||||
410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters
|
||||
420 G_clay = por_clay^tort_n # geometrical factor
|
||||
430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion
|
||||
# 440 G_IL = 700 # geometrical factor for clay interlayers
|
||||
# adapted for the harmonic mean calc's in version 3.4.2
|
||||
440 G_IL = 1300 # geometrical factor for clay interlayers
|
||||
450 punch_time = 60 * 60 * 6 # punch time / seconds
|
||||
460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization
|
||||
470 IF nfilt1 = 0 THEN thickn_filter1 = 0
|
||||
480 IF nfilt2 = 0 THEN thickn_filter2 = 0
|
||||
|
||||
# See which tracer is present...
|
||||
490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE \
|
||||
IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3
|
||||
|
||||
# Define clay pore water composition...
|
||||
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'
|
||||
|
||||
# Define phases in which the tracers precipitate...
|
||||
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$(i) + ' 0 0'
|
||||
630 NEXT i
|
||||
|
||||
# Write solutions for the cells...
|
||||
650 punch nl$ + '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$((1 - f_free) * 1e-3 / A_por))
|
||||
940 punch nl$ + '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'
|
||||
|
||||
# Write phases in which the tracers precipitate...
|
||||
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'
|
||||
|
||||
# Define mixing factors for the diffusive flux between cells 1 and 2:
|
||||
# J_12 = -2 * Dw / (x_1 / g_1 + x_2 / g_2) * (c_2 - c_1)
|
||||
# Multiply with dt * A / (V = 1e-3 m³). (Actual volumes are given with SOLUTION; -water)
|
||||
# Use harmonic mean: g_1 = por_1 / G_1, g_2 = por_2 / G_2, x_1 = Delta(x_1), etc.
|
||||
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
|
||||
# Find max time step = 0.5 * V_water * dx * G_factor / (Dw * por * A * fbc)
|
||||
# V_water = por * pi * height * ((r + dr)^2 - r^2)
|
||||
# A = por * pi * height * r * 2
|
||||
# At the inlet of the tracers, fbc = 2...
|
||||
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
|
||||
# Perhaps the clay has very small cells...
|
||||
1540 IF nfilt1 = 0 THEN ff = ff1 ELSE IF ff1 * 2 < ff THEN ff = ff1 * 2
|
||||
# Or at the filter1-clay transition, fbc = 1...
|
||||
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
|
||||
# Perhaps filter2 has very small cells...
|
||||
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
|
||||
# Check with punch times, set shifts...
|
||||
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)
|
||||
# Write mixing factors...
|
||||
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'
|
||||
|
||||
# Write TRANSPORT...
|
||||
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$(2 + stag))
|
||||
|
||||
# Write USER_GRAPH...
|
||||
2180 FOR i = 0 to 1
|
||||
2190 punch nl$ + '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
|
||||
|
||||
# Continue with Cs...
|
||||
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...
|
||||
|
||||
# Write TRANSPORT and USER_GRAPH for concentration profile...
|
||||
3000 punch nl$ + 'TRANSPORT'
|
||||
3010 punch nl$ + ' -shifts 0'
|
||||
3020 punch nl$ + ' -punch_fr 2' + sc$ + ' -punch_c 3-' + TRIM(STR$(2 + stag))
|
||||
# Write USER_GRAPH...
|
||||
3030 punch nl$ + '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$(tracer) + '") / (tot("water") + edl("water"))'
|
||||
# Remove REM if total conc's per kg solid must be plotted (and adapt axis_titles)...
|
||||
3310 punch nl$ + ' 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
|
||||
PRINT
|
||||
-selected_out false
|
||||
INCLUDE$ radial
|
||||
END
|
||||
1159
phreeqc3-examples/ex21.out
Normal file
1159
phreeqc3-examples/ex21.out
Normal file
File diff suppressed because it is too large
Load Diff
53
phreeqc3-examples/ex21_Cl_tr_rad.tsv
Normal file
53
phreeqc3-examples/ex21_Cl_tr_rad.tsv
Normal file
@ -0,0 +1,53 @@
|
||||
Days A_36Cl Flux
|
||||
y_axis 2 1
|
||||
0.000e+00 0.000e+00
|
||||
5.000e-01 4.224e-14
|
||||
1.000e+00 3.029e-11
|
||||
1.500e+00 1.005e-12
|
||||
2.000e+00 7.506e-10
|
||||
2.500e+00 3.605e-12
|
||||
3.000e+00 3.336e-09
|
||||
3.500e+00 6.147e-12
|
||||
4.000e+00 7.743e-09
|
||||
4.500e+00 8.017e-12
|
||||
5.000e+00 1.349e-08
|
||||
5.500e+00 9.087e-12
|
||||
6.000e+00 2.001e-08
|
||||
6.500e+00 1.002e-11
|
||||
7.000e+00 2.719e-08
|
||||
7.500e+00 1.078e-11
|
||||
8.000e+00 3.492e-08
|
||||
8.500e+00 1.102e-11
|
||||
9.000e+00 4.282e-08
|
||||
9.500e+00 1.148e-11
|
||||
1.000e+01 5.106e-08
|
||||
1.050e+01 1.162e-11
|
||||
1.100e+01 5.939e-08
|
||||
1.150e+01 1.150e-11
|
||||
1.200e+01 6.763e-08
|
||||
1.250e+01 1.136e-11
|
||||
1.300e+01 7.578e-08
|
||||
1.351e+01 1.131e-11
|
||||
1.402e+01 8.406e-08
|
||||
1.451e+01 1.113e-11
|
||||
1.500e+01 9.187e-08
|
||||
1.549e+01 1.141e-11
|
||||
1.598e+01 9.989e-08
|
||||
1.649e+01 1.104e-11
|
||||
1.700e+01 1.080e-07
|
||||
1.750e+01 1.135e-11
|
||||
1.800e+01 1.161e-07
|
||||
1.950e+01 1.069e-11
|
||||
2.100e+01 1.391e-07
|
||||
2.200e+01 1.109e-11
|
||||
2.300e+01 1.550e-07
|
||||
2.400e+01 1.109e-11
|
||||
2.500e+01 1.709e-07
|
||||
2.650e+01 1.057e-11
|
||||
2.800e+01 1.936e-07
|
||||
2.900e+01 1.086e-11
|
||||
3.000e+01 2.092e-07
|
||||
3.100e+01 1.104e-11
|
||||
3.200e+01 2.250e-07
|
||||
3.350e+01 1.085e-11
|
||||
3.500e+01 2.484e-07
|
||||
|
Can't render this file because it has a wrong number of fields in line 3.
|
804
phreeqc3-examples/ex21_Cs_rad.tsv
Normal file
804
phreeqc3-examples/ex21_Cs_rad.tsv
Normal file
@ -0,0 +1,804 @@
|
||||
Days A_Cs Flux
|
||||
symbol_size 2
|
||||
y_axis 2 1
|
||||
2.000e+00 0.000e+00
|
||||
3.000e+00 0.000e+00
|
||||
4.000e+00 0.000e+00
|
||||
5.000e+00 0.000e+00
|
||||
7.000e+00 0.000e+00
|
||||
8.000e+00 0.000e+00
|
||||
9.000e+00 0.000e+00
|
||||
1.000e+01 0.000e+00
|
||||
1.100e+01 0.000e+00
|
||||
1.250e+01 0.000e+00
|
||||
1.399e+01 0.000e+00
|
||||
1.500e+01 0.000e+00
|
||||
1.600e+01 0.000e+00
|
||||
1.700e+01 0.000e+00
|
||||
1.800e+01 0.000e+00
|
||||
1.949e+01 0.000e+00
|
||||
2.099e+01 0.000e+00
|
||||
2.199e+01 0.000e+00
|
||||
2.299e+01 0.000e+00
|
||||
2.399e+01 0.000e+00
|
||||
2.500e+01 0.000e+00
|
||||
2.649e+01 0.000e+00
|
||||
2.799e+01 0.000e+00
|
||||
2.899e+01 0.000e+00
|
||||
3.000e+01 0.000e+00
|
||||
3.100e+01 0.000e+00
|
||||
3.200e+01 0.000e+00
|
||||
3.300e+01 0.000e+00
|
||||
3.500e+01 0.000e+00
|
||||
3.600e+01 0.000e+00
|
||||
3.700e+01 0.000e+00
|
||||
3.800e+01 0.000e+00
|
||||
3.900e+01 0.000e+00
|
||||
4.000e+01 0.000e+00
|
||||
4.200e+01 0.000e+00
|
||||
4.300e+01 0.000e+00
|
||||
4.400e+01 0.000e+00
|
||||
4.500e+01 0.000e+00
|
||||
4.600e+01 0.000e+00
|
||||
4.700e+01 0.000e+00
|
||||
4.900e+01 0.000e+00
|
||||
5.000e+01 0.000e+00
|
||||
5.100e+01 0.000e+00
|
||||
5.200e+01 0.000e+00
|
||||
5.300e+01 0.000e+00
|
||||
5.449e+01 0.000e+00
|
||||
5.599e+01 0.000e+00
|
||||
5.699e+01 4.178e-13
|
||||
5.799e+01 6.002e-10
|
||||
5.899e+01 1.257e-12
|
||||
5.999e+01 2.403e-09
|
||||
6.150e+01 7.776e-12
|
||||
6.300e+01 1.917e-08
|
||||
6.400e+01 1.823e-11
|
||||
6.500e+01 4.531e-08
|
||||
6.600e+01 3.015e-11
|
||||
6.700e+01 8.856e-08
|
||||
6.850e+01 4.542e-11
|
||||
7.000e+01 1.863e-07
|
||||
7.100e+01 6.332e-11
|
||||
7.200e+01 2.771e-07
|
||||
7.300e+01 7.770e-11
|
||||
7.400e+01 3.885e-07
|
||||
7.500e+01 8.712e-11
|
||||
7.700e+01 5.759e-07
|
||||
7.800e+01 1.173e-10
|
||||
7.900e+01 7.438e-07
|
||||
8.000e+01 1.484e-10
|
||||
8.100e+01 9.569e-07
|
||||
8.200e+01 1.399e-10
|
||||
8.400e+01 1.258e-06
|
||||
8.500e+01 1.893e-10
|
||||
8.600e+01 1.529e-06
|
||||
8.700e+01 1.928e-10
|
||||
8.800e+01 1.806e-06
|
||||
8.950e+01 1.838e-10
|
||||
9.100e+01 2.201e-06
|
||||
9.200e+01 2.335e-10
|
||||
9.300e+01 2.536e-06
|
||||
9.400e+01 2.716e-10
|
||||
9.500e+01 2.925e-06
|
||||
9.650e+01 2.367e-10
|
||||
9.800e+01 3.435e-06
|
||||
9.900e+01 2.993e-10
|
||||
1.000e+02 3.864e-06
|
||||
1.010e+02 3.404e-10
|
||||
1.020e+02 4.352e-06
|
||||
1.035e+02 9.918e-10
|
||||
1.050e+02 6.485e-06
|
||||
1.060e+02 9.313e-10
|
||||
1.070e+02 7.821e-06
|
||||
1.080e+02 9.768e-10
|
||||
1.090e+02 9.222e-06
|
||||
1.100e+02 8.721e-10
|
||||
1.120e+02 1.110e-05
|
||||
1.130e+02 1.065e-09
|
||||
1.140e+02 1.262e-05
|
||||
1.150e+02 1.127e-09
|
||||
1.160e+02 1.424e-05
|
||||
1.170e+02 1.297e-09
|
||||
1.190e+02 1.703e-05
|
||||
1.200e+02 1.211e-09
|
||||
1.210e+02 1.877e-05
|
||||
1.220e+02 1.222e-09
|
||||
1.230e+02 2.052e-05
|
||||
1.240e+02 1.360e-09
|
||||
1.260e+02 2.345e-05
|
||||
1.270e+02 1.286e-09
|
||||
1.280e+02 2.529e-05
|
||||
1.290e+02 1.275e-09
|
||||
1.300e+02 2.712e-05
|
||||
1.310e+02 1.295e-09
|
||||
1.330e+02 2.990e-05
|
||||
1.340e+02 1.378e-09
|
||||
1.350e+02 3.188e-05
|
||||
1.360e+02 1.293e-09
|
||||
1.370e+02 3.373e-05
|
||||
1.380e+02 1.494e-09
|
||||
1.400e+02 3.695e-05
|
||||
1.410e+02 1.388e-09
|
||||
1.420e+02 3.894e-05
|
||||
1.430e+02 1.393e-09
|
||||
1.440e+02 4.094e-05
|
||||
1.450e+02 1.531e-09
|
||||
1.470e+02 4.423e-05
|
||||
1.480e+02 1.412e-09
|
||||
1.490e+02 4.626e-05
|
||||
1.500e+02 1.420e-09
|
||||
1.510e+02 4.829e-05
|
||||
1.520e+02 1.610e-09
|
||||
1.540e+02 5.176e-05
|
||||
1.550e+02 1.468e-09
|
||||
1.560e+02 5.386e-05
|
||||
1.570e+02 1.504e-09
|
||||
1.580e+02 5.602e-05
|
||||
1.595e+02 1.641e-09
|
||||
1.610e+02 5.955e-05
|
||||
1.620e+02 1.493e-09
|
||||
1.630e+02 6.169e-05
|
||||
1.640e+02 1.551e-09
|
||||
1.650e+02 6.391e-05
|
||||
1.660e+02 1.693e-09
|
||||
1.680e+02 6.755e-05
|
||||
1.690e+02 1.600e-09
|
||||
1.700e+02 6.985e-05
|
||||
1.710e+02 1.587e-09
|
||||
1.720e+02 7.212e-05
|
||||
1.735e+02 1.735e-09
|
||||
1.750e+02 7.591e-05
|
||||
1.760e+02 1.784e-09
|
||||
1.770e+02 7.847e-05
|
||||
1.780e+02 1.648e-09
|
||||
1.790e+02 8.083e-05
|
||||
1.805e+02 1.785e-09
|
||||
1.820e+02 8.467e-05
|
||||
1.830e+02 1.657e-09
|
||||
1.840e+02 8.704e-05
|
||||
1.850e+02 1.688e-09
|
||||
1.860e+02 8.947e-05
|
||||
1.875e+02 1.813e-09
|
||||
1.890e+02 9.337e-05
|
||||
1.900e+02 1.723e-09
|
||||
1.910e+02 9.584e-05
|
||||
1.920e+02 1.689e-09
|
||||
1.930e+02 9.826e-05
|
||||
1.945e+02 1.794e-09
|
||||
1.960e+02 1.021e-04
|
||||
1.970e+02 1.589e-09
|
||||
1.980e+02 1.044e-04
|
||||
1.990e+02 1.637e-09
|
||||
2.000e+02 1.067e-04
|
||||
2.015e+02 1.743e-09
|
||||
2.030e+02 1.105e-04
|
||||
2.040e+02 1.658e-09
|
||||
2.050e+02 1.129e-04
|
||||
2.060e+02 1.630e-09
|
||||
2.070e+02 1.152e-04
|
||||
2.085e+02 1.760e-09
|
||||
2.100e+02 1.190e-04
|
||||
2.110e+02 1.646e-09
|
||||
2.120e+02 1.214e-04
|
||||
2.130e+02 1.664e-09
|
||||
2.140e+02 1.237e-04
|
||||
2.155e+02 1.807e-09
|
||||
2.170e+02 1.276e-04
|
||||
2.180e+02 1.663e-09
|
||||
2.190e+02 1.300e-04
|
||||
2.200e+02 1.704e-09
|
||||
2.210e+02 1.325e-04
|
||||
2.225e+02 1.812e-09
|
||||
2.240e+02 1.364e-04
|
||||
2.250e+02 1.684e-09
|
||||
2.260e+02 1.388e-04
|
||||
2.270e+02 1.665e-09
|
||||
2.280e+02 1.412e-04
|
||||
2.295e+02 1.799e-09
|
||||
2.310e+02 1.450e-04
|
||||
2.320e+02 1.855e-09
|
||||
2.330e+02 1.477e-04
|
||||
2.360e+02 1.180e-09
|
||||
2.390e+02 1.528e-04
|
||||
2.405e+02 1.816e-09
|
||||
2.420e+02 1.567e-04
|
||||
2.435e+02 1.905e-09
|
||||
2.450e+02 1.608e-04
|
||||
2.460e+02 2.171e-09
|
||||
2.470e+02 1.639e-04
|
||||
2.480e+02 1.713e-09
|
||||
2.490e+02 1.663e-04
|
||||
2.505e+02 1.429e-09
|
||||
2.520e+02 1.694e-04
|
||||
2.525e+02 1.177e-09
|
||||
2.530e+02 1.703e-04
|
||||
2.535e+02 1.942e-09
|
||||
2.540e+02 1.716e-04
|
||||
2.550e+02 1.746e-09
|
||||
2.560e+02 1.741e-04
|
||||
2.575e+02 1.849e-09
|
||||
2.590e+02 1.781e-04
|
||||
2.600e+02 1.716e-09
|
||||
2.610e+02 1.806e-04
|
||||
2.620e+02 1.669e-09
|
||||
2.630e+02 1.830e-04
|
||||
2.645e+02 1.796e-09
|
||||
2.660e+02 1.868e-04
|
||||
2.670e+02 1.688e-09
|
||||
2.680e+02 1.893e-04
|
||||
2.690e+02 1.691e-09
|
||||
2.700e+02 1.917e-04
|
||||
2.715e+02 1.815e-09
|
||||
2.730e+02 1.956e-04
|
||||
2.740e+02 1.819e-09
|
||||
2.750e+02 1.982e-04
|
||||
2.760e+02 1.735e-09
|
||||
2.770e+02 2.007e-04
|
||||
2.785e+02 1.745e-09
|
||||
2.800e+02 2.044e-04
|
||||
2.810e+02 1.734e-09
|
||||
2.820e+02 2.069e-04
|
||||
2.830e+02 1.714e-09
|
||||
2.840e+02 2.094e-04
|
||||
2.855e+02 1.816e-09
|
||||
2.870e+02 2.133e-04
|
||||
2.880e+02 1.756e-09
|
||||
2.890e+02 2.158e-04
|
||||
2.900e+02 1.788e-09
|
||||
2.910e+02 2.184e-04
|
||||
2.925e+02 1.787e-09
|
||||
2.940e+02 2.222e-04
|
||||
2.950e+02 1.721e-09
|
||||
2.960e+02 2.247e-04
|
||||
2.970e+02 1.704e-09
|
||||
2.980e+02 2.271e-04
|
||||
2.995e+02 1.832e-09
|
||||
3.010e+02 2.311e-04
|
||||
3.020e+02 1.722e-09
|
||||
3.030e+02 2.335e-04
|
||||
3.040e+02 1.740e-09
|
||||
3.050e+02 2.360e-04
|
||||
3.065e+02 1.768e-09
|
||||
3.080e+02 2.398e-04
|
||||
3.090e+02 1.734e-09
|
||||
3.100e+02 2.423e-04
|
||||
3.110e+02 1.699e-09
|
||||
3.120e+02 2.448e-04
|
||||
3.135e+02 1.833e-09
|
||||
3.150e+02 2.487e-04
|
||||
3.160e+02 1.741e-09
|
||||
3.170e+02 2.512e-04
|
||||
3.180e+02 1.688e-09
|
||||
3.190e+02 2.536e-04
|
||||
3.205e+02 1.768e-09
|
||||
3.220e+02 2.574e-04
|
||||
3.230e+02 1.724e-09
|
||||
3.240e+02 2.599e-04
|
||||
3.250e+02 1.685e-09
|
||||
3.260e+02 2.623e-04
|
||||
3.275e+02 1.841e-09
|
||||
3.290e+02 2.663e-04
|
||||
3.300e+02 1.637e-09
|
||||
3.310e+02 2.686e-04
|
||||
3.320e+02 1.633e-09
|
||||
3.330e+02 2.710e-04
|
||||
3.345e+02 1.840e-09
|
||||
3.360e+02 2.749e-04
|
||||
3.370e+02 1.632e-09
|
||||
3.380e+02 2.773e-04
|
||||
3.390e+02 1.668e-09
|
||||
3.400e+02 2.797e-04
|
||||
3.415e+02 1.888e-09
|
||||
3.430e+02 2.837e-04
|
||||
3.440e+02 1.762e-09
|
||||
3.450e+02 2.862e-04
|
||||
3.460e+02 1.672e-09
|
||||
3.470e+02 2.886e-04
|
||||
3.485e+02 1.864e-09
|
||||
3.500e+02 2.927e-04
|
||||
3.510e+02 1.699e-09
|
||||
3.520e+02 2.951e-04
|
||||
3.530e+02 1.677e-09
|
||||
3.540e+02 2.975e-04
|
||||
3.555e+02 1.713e-09
|
||||
3.570e+02 3.012e-04
|
||||
3.580e+02 1.656e-09
|
||||
3.590e+02 3.036e-04
|
||||
3.600e+02 1.674e-09
|
||||
3.610e+02 3.060e-04
|
||||
3.625e+02 1.840e-09
|
||||
3.640e+02 3.099e-04
|
||||
3.650e+02 1.646e-09
|
||||
3.660e+02 3.123e-04
|
||||
3.670e+02 1.639e-09
|
||||
3.680e+02 3.146e-04
|
||||
3.695e+02 1.801e-09
|
||||
3.710e+02 3.185e-04
|
||||
3.720e+02 1.588e-09
|
||||
3.730e+02 3.208e-04
|
||||
3.740e+02 1.610e-09
|
||||
3.750e+02 3.231e-04
|
||||
3.765e+02 1.691e-09
|
||||
3.780e+02 3.267e-04
|
||||
3.790e+02 1.549e-09
|
||||
3.800e+02 3.289e-04
|
||||
3.810e+02 1.617e-09
|
||||
3.820e+02 3.313e-04
|
||||
3.835e+02 1.665e-09
|
||||
3.850e+02 3.348e-04
|
||||
3.860e+02 1.480e-09
|
||||
3.870e+02 3.370e-04
|
||||
3.880e+02 1.472e-09
|
||||
3.890e+02 3.391e-04
|
||||
3.905e+02 1.620e-09
|
||||
3.920e+02 3.426e-04
|
||||
3.930e+02 1.591e-09
|
||||
3.940e+02 3.448e-04
|
||||
3.950e+02 1.496e-09
|
||||
3.960e+02 3.470e-04
|
||||
3.975e+02 1.701e-09
|
||||
3.990e+02 3.506e-04
|
||||
4.000e+02 9.268e-10
|
||||
4.010e+02 3.520e-04
|
||||
4.020e+02 1.064e-09
|
||||
4.030e+02 3.535e-04
|
||||
4.045e+02 1.423e-09
|
||||
4.060e+02 3.566e-04
|
||||
4.070e+02 1.580e-09
|
||||
4.080e+02 3.588e-04
|
||||
4.090e+02 1.518e-09
|
||||
4.100e+02 3.610e-04
|
||||
4.115e+02 1.727e-09
|
||||
4.130e+02 3.647e-04
|
||||
4.140e+02 1.572e-09
|
||||
4.150e+02 3.670e-04
|
||||
4.160e+02 1.488e-09
|
||||
4.170e+02 3.691e-04
|
||||
4.185e+02 1.686e-09
|
||||
4.200e+02 3.727e-04
|
||||
4.210e+02 1.577e-09
|
||||
4.220e+02 3.750e-04
|
||||
4.230e+02 1.513e-09
|
||||
4.240e+02 3.772e-04
|
||||
4.255e+02 1.676e-09
|
||||
4.270e+02 3.808e-04
|
||||
4.280e+02 1.639e-09
|
||||
4.290e+02 3.831e-04
|
||||
4.300e+02 1.536e-09
|
||||
4.310e+02 3.853e-04
|
||||
4.325e+02 1.754e-09
|
||||
4.340e+02 3.891e-04
|
||||
4.350e+02 1.552e-09
|
||||
4.360e+02 3.913e-04
|
||||
4.370e+02 1.518e-09
|
||||
4.380e+02 3.935e-04
|
||||
4.395e+02 1.767e-09
|
||||
4.410e+02 3.973e-04
|
||||
4.420e+02 1.602e-09
|
||||
4.430e+02 3.996e-04
|
||||
4.440e+02 1.596e-09
|
||||
4.450e+02 4.019e-04
|
||||
4.465e+02 1.733e-09
|
||||
4.480e+02 4.056e-04
|
||||
4.490e+02 1.639e-09
|
||||
4.500e+02 4.080e-04
|
||||
4.510e+02 1.412e-09
|
||||
4.520e+02 4.100e-04
|
||||
4.535e+02 1.492e-09
|
||||
4.550e+02 4.132e-04
|
||||
4.560e+02 1.353e-09
|
||||
4.570e+02 4.151e-04
|
||||
4.580e+02 1.329e-09
|
||||
4.590e+02 4.170e-04
|
||||
4.605e+02 1.406e-09
|
||||
4.620e+02 4.201e-04
|
||||
4.630e+02 1.280e-09
|
||||
4.640e+02 4.219e-04
|
||||
4.650e+02 1.280e-09
|
||||
4.660e+02 4.237e-04
|
||||
4.675e+02 1.383e-09
|
||||
4.690e+02 4.267e-04
|
||||
4.700e+02 1.284e-09
|
||||
4.710e+02 4.286e-04
|
||||
4.720e+02 1.290e-09
|
||||
4.730e+02 4.304e-04
|
||||
4.745e+02 1.367e-09
|
||||
4.760e+02 4.333e-04
|
||||
4.770e+02 1.236e-09
|
||||
4.780e+02 4.351e-04
|
||||
4.790e+02 1.245e-09
|
||||
4.800e+02 4.369e-04
|
||||
4.815e+02 1.393e-09
|
||||
4.830e+02 4.399e-04
|
||||
4.840e+02 1.293e-09
|
||||
4.850e+02 4.418e-04
|
||||
4.860e+02 1.296e-09
|
||||
4.870e+02 4.436e-04
|
||||
4.885e+02 1.393e-09
|
||||
4.900e+02 4.466e-04
|
||||
4.910e+02 1.236e-09
|
||||
4.920e+02 4.484e-04
|
||||
4.930e+02 9.177e-10
|
||||
4.940e+02 4.497e-04
|
||||
4.955e+02 1.403e-09
|
||||
4.970e+02 4.527e-04
|
||||
4.980e+02 1.211e-09
|
||||
4.990e+02 4.545e-04
|
||||
5.000e+02 1.200e-09
|
||||
5.010e+02 4.562e-04
|
||||
5.026e+02 1.309e-09
|
||||
5.041e+02 4.591e-04
|
||||
5.051e+02 1.184e-09
|
||||
5.061e+02 4.607e-04
|
||||
5.071e+02 1.150e-09
|
||||
5.081e+02 4.624e-04
|
||||
5.097e+02 1.225e-09
|
||||
5.113e+02 4.652e-04
|
||||
5.122e+02 1.232e-09
|
||||
5.131e+02 4.668e-04
|
||||
5.141e+02 1.190e-09
|
||||
5.151e+02 4.685e-04
|
||||
5.166e+02 1.276e-09
|
||||
5.180e+02 4.712e-04
|
||||
5.190e+02 1.121e-09
|
||||
5.201e+02 4.728e-04
|
||||
5.210e+02 1.143e-09
|
||||
5.220e+02 4.744e-04
|
||||
5.235e+02 0.000e+00
|
||||
5.250e+02 4.744e-04
|
||||
5.260e+02 1.331e-09
|
||||
5.270e+02 4.763e-04
|
||||
5.280e+02 1.246e-09
|
||||
5.290e+02 4.781e-04
|
||||
5.305e+02 1.331e-09
|
||||
5.320e+02 4.810e-04
|
||||
5.330e+02 1.169e-09
|
||||
5.340e+02 4.827e-04
|
||||
5.350e+02 1.171e-09
|
||||
5.360e+02 4.843e-04
|
||||
5.375e+02 1.179e-09
|
||||
5.390e+02 4.869e-04
|
||||
5.400e+02 1.167e-09
|
||||
5.410e+02 4.886e-04
|
||||
5.420e+02 1.172e-09
|
||||
5.430e+02 4.902e-04
|
||||
5.445e+02 1.206e-09
|
||||
5.460e+02 4.928e-04
|
||||
5.470e+02 1.091e-09
|
||||
5.480e+02 4.944e-04
|
||||
5.490e+02 1.166e-09
|
||||
5.500e+02 4.961e-04
|
||||
5.515e+02 1.254e-09
|
||||
5.530e+02 4.988e-04
|
||||
5.540e+02 1.050e-09
|
||||
5.550e+02 5.003e-04
|
||||
5.560e+02 1.041e-09
|
||||
5.570e+02 5.018e-04
|
||||
5.585e+02 1.120e-09
|
||||
5.600e+02 5.042e-04
|
||||
5.610e+02 1.005e-09
|
||||
5.620e+02 5.056e-04
|
||||
5.630e+02 1.024e-09
|
||||
5.640e+02 5.071e-04
|
||||
5.655e+02 1.119e-09
|
||||
5.670e+02 5.095e-04
|
||||
5.680e+02 1.079e-09
|
||||
5.690e+02 5.110e-04
|
||||
5.700e+02 1.054e-09
|
||||
5.710e+02 5.125e-04
|
||||
5.725e+02 1.122e-09
|
||||
5.740e+02 5.150e-04
|
||||
5.750e+02 1.084e-09
|
||||
5.760e+02 5.165e-04
|
||||
5.770e+02 1.061e-09
|
||||
5.780e+02 5.180e-04
|
||||
5.795e+02 1.030e-09
|
||||
5.810e+02 5.203e-04
|
||||
5.820e+02 1.070e-09
|
||||
5.830e+02 5.218e-04
|
||||
5.840e+02 1.113e-09
|
||||
5.850e+02 5.234e-04
|
||||
5.865e+02 1.062e-09
|
||||
5.880e+02 5.257e-04
|
||||
5.890e+02 9.930e-10
|
||||
5.900e+02 5.271e-04
|
||||
5.910e+02 1.031e-09
|
||||
5.920e+02 5.286e-04
|
||||
5.935e+02 1.057e-09
|
||||
5.950e+02 5.308e-04
|
||||
5.960e+02 1.051e-09
|
||||
5.970e+02 5.323e-04
|
||||
5.980e+02 1.070e-09
|
||||
5.990e+02 5.339e-04
|
||||
6.005e+02 1.064e-09
|
||||
6.020e+02 5.362e-04
|
||||
6.030e+02 9.560e-10
|
||||
6.040e+02 5.375e-04
|
||||
6.050e+02 9.860e-10
|
||||
6.060e+02 5.390e-04
|
||||
6.075e+02 1.062e-09
|
||||
6.090e+02 5.412e-04
|
||||
6.100e+02 1.000e-09
|
||||
6.110e+02 5.427e-04
|
||||
6.120e+02 1.043e-09
|
||||
6.130e+02 5.442e-04
|
||||
6.145e+02 0.000e+00
|
||||
6.160e+02 5.442e-04
|
||||
6.170e+02 1.055e-09
|
||||
6.180e+02 5.457e-04
|
||||
6.190e+02 9.937e-10
|
||||
6.200e+02 5.471e-04
|
||||
6.215e+02 1.033e-09
|
||||
6.230e+02 5.493e-04
|
||||
6.240e+02 9.149e-10
|
||||
6.250e+02 5.507e-04
|
||||
6.260e+02 8.856e-10
|
||||
6.270e+02 5.519e-04
|
||||
6.285e+02 9.521e-10
|
||||
6.300e+02 5.540e-04
|
||||
6.310e+02 9.365e-10
|
||||
6.320e+02 5.553e-04
|
||||
6.330e+02 9.442e-10
|
||||
6.340e+02 5.567e-04
|
||||
6.355e+02 9.758e-10
|
||||
6.370e+02 5.588e-04
|
||||
6.380e+02 8.835e-10
|
||||
6.390e+02 5.600e-04
|
||||
6.400e+02 9.135e-10
|
||||
6.410e+02 5.613e-04
|
||||
6.425e+02 9.707e-10
|
||||
6.440e+02 5.634e-04
|
||||
6.450e+02 8.445e-10
|
||||
6.460e+02 5.646e-04
|
||||
6.470e+02 9.198e-10
|
||||
6.480e+02 5.660e-04
|
||||
6.495e+02 9.103e-10
|
||||
6.510e+02 5.679e-04
|
||||
6.520e+02 8.444e-10
|
||||
6.530e+02 5.691e-04
|
||||
6.540e+02 8.346e-10
|
||||
6.551e+02 5.703e-04
|
||||
6.565e+02 9.148e-10
|
||||
6.580e+02 5.723e-04
|
||||
6.591e+02 7.726e-10
|
||||
6.602e+02 5.735e-04
|
||||
6.612e+02 8.116e-10
|
||||
6.622e+02 5.747e-04
|
||||
6.636e+02 9.800e-10
|
||||
6.650e+02 5.766e-04
|
||||
6.661e+02 8.068e-10
|
||||
6.671e+02 5.778e-04
|
||||
6.681e+02 8.225e-10
|
||||
6.690e+02 5.790e-04
|
||||
6.705e+02 8.851e-10
|
||||
6.720e+02 5.809e-04
|
||||
6.730e+02 8.040e-10
|
||||
6.740e+02 5.820e-04
|
||||
6.750e+02 8.312e-10
|
||||
6.760e+02 5.832e-04
|
||||
6.775e+02 8.791e-10
|
||||
6.790e+02 5.851e-04
|
||||
6.800e+02 7.942e-10
|
||||
6.810e+02 5.862e-04
|
||||
6.820e+02 7.623e-10
|
||||
6.830e+02 5.873e-04
|
||||
6.845e+02 8.425e-10
|
||||
6.860e+02 5.891e-04
|
||||
6.870e+02 7.929e-10
|
||||
6.880e+02 5.903e-04
|
||||
6.890e+02 0.000e+00
|
||||
6.900e+02 5.903e-04
|
||||
6.915e+02 9.958e-10
|
||||
6.930e+02 5.924e-04
|
||||
6.940e+02 8.249e-10
|
||||
6.950e+02 5.936e-04
|
||||
6.960e+02 7.915e-10
|
||||
6.970e+02 5.947e-04
|
||||
6.985e+02 8.024e-10
|
||||
7.000e+02 5.965e-04
|
||||
7.010e+02 5.139e-10
|
||||
7.020e+02 5.972e-04
|
||||
7.030e+02 7.998e-10
|
||||
7.040e+02 5.983e-04
|
||||
7.055e+02 9.042e-10
|
||||
7.070e+02 6.003e-04
|
||||
7.080e+02 7.971e-10
|
||||
7.090e+02 6.014e-04
|
||||
7.100e+02 7.183e-11
|
||||
7.110e+02 6.015e-04
|
||||
7.125e+02 9.089e-10
|
||||
7.140e+02 6.035e-04
|
||||
7.148e+02 9.950e-10
|
||||
7.157e+02 6.047e-04
|
||||
7.167e+02 8.417e-10
|
||||
7.177e+02 6.059e-04
|
||||
7.192e+02 9.130e-10
|
||||
7.207e+02 6.078e-04
|
||||
7.219e+02 5.306e-11
|
||||
7.231e+02 6.079e-04
|
||||
7.240e+02 9.362e-10
|
||||
7.250e+02 6.092e-04
|
||||
7.265e+02 8.503e-10
|
||||
7.280e+02 6.110e-04
|
||||
7.290e+02 7.859e-10
|
||||
7.300e+02 6.122e-04
|
||||
7.310e+02 7.782e-10
|
||||
7.320e+02 6.133e-04
|
||||
7.335e+02 8.173e-10
|
||||
7.350e+02 6.150e-04
|
||||
7.360e+02 7.887e-10
|
||||
7.370e+02 6.162e-04
|
||||
7.380e+02 6.973e-12
|
||||
7.390e+02 6.162e-04
|
||||
7.405e+02 7.788e-11
|
||||
7.421e+02 6.164e-04
|
||||
7.430e+02 1.005e-09
|
||||
7.440e+02 6.177e-04
|
||||
7.451e+02 7.844e-10
|
||||
7.462e+02 6.190e-04
|
||||
7.481e+02 7.687e-10
|
||||
7.500e+02 6.211e-04
|
||||
7.515e+02 7.647e-10
|
||||
7.530e+02 6.227e-04
|
||||
7.545e+02 7.792e-10
|
||||
7.560e+02 6.244e-04
|
||||
7.570e+02 7.566e-10
|
||||
7.580e+02 6.255e-04
|
||||
7.590e+02 7.818e-10
|
||||
7.600e+02 6.266e-04
|
||||
7.615e+02 7.940e-10
|
||||
7.630e+02 6.283e-04
|
||||
7.640e+02 7.573e-10
|
||||
7.650e+02 6.294e-04
|
||||
7.660e+02 7.782e-10
|
||||
7.670e+02 6.305e-04
|
||||
7.685e+02 7.647e-10
|
||||
7.700e+02 6.321e-04
|
||||
7.710e+02 7.413e-10
|
||||
7.720e+02 6.332e-04
|
||||
7.730e+02 7.231e-10
|
||||
7.740e+02 6.342e-04
|
||||
7.756e+02 7.029e-10
|
||||
7.772e+02 6.359e-04
|
||||
7.781e+02 7.520e-10
|
||||
7.790e+02 6.368e-04
|
||||
7.800e+02 6.869e-10
|
||||
7.810e+02 6.378e-04
|
||||
7.825e+02 7.461e-10
|
||||
7.840e+02 6.394e-04
|
||||
7.850e+02 6.975e-10
|
||||
7.860e+02 6.404e-04
|
||||
7.870e+02 6.722e-10
|
||||
7.880e+02 6.414e-04
|
||||
7.895e+02 7.363e-10
|
||||
7.910e+02 6.430e-04
|
||||
7.920e+02 6.839e-10
|
||||
7.930e+02 6.439e-04
|
||||
7.940e+02 6.736e-10
|
||||
7.950e+02 6.449e-04
|
||||
7.965e+02 7.220e-10
|
||||
7.980e+02 6.465e-04
|
||||
7.990e+02 7.064e-10
|
||||
8.000e+02 6.475e-04
|
||||
8.010e+02 7.008e-10
|
||||
8.020e+02 6.485e-04
|
||||
8.035e+02 7.271e-10
|
||||
8.050e+02 6.500e-04
|
||||
8.060e+02 6.708e-10
|
||||
8.070e+02 6.510e-04
|
||||
8.080e+02 6.771e-10
|
||||
8.090e+02 6.520e-04
|
||||
8.105e+02 7.076e-10
|
||||
8.120e+02 6.535e-04
|
||||
8.135e+02 5.253e-10
|
||||
8.150e+02 6.546e-04
|
||||
8.155e+02 6.667e-10
|
||||
8.160e+02 6.551e-04
|
||||
8.175e+02 6.992e-10
|
||||
8.190e+02 6.566e-04
|
||||
8.200e+02 6.831e-10
|
||||
8.210e+02 6.576e-04
|
||||
8.220e+02 6.753e-10
|
||||
8.230e+02 6.586e-04
|
||||
8.245e+02 6.592e-10
|
||||
8.260e+02 6.600e-04
|
||||
8.280e+02 4.072e-10
|
||||
8.300e+02 6.611e-04
|
||||
8.315e+02 6.773e-10
|
||||
8.330e+02 6.626e-04
|
||||
8.340e+02 6.395e-10
|
||||
8.350e+02 6.635e-04
|
||||
8.360e+02 6.457e-10
|
||||
8.370e+02 6.644e-04
|
||||
8.385e+02 6.736e-10
|
||||
8.400e+02 6.659e-04
|
||||
8.410e+02 6.422e-10
|
||||
8.420e+02 6.668e-04
|
||||
8.430e+02 6.227e-10
|
||||
8.440e+02 6.677e-04
|
||||
8.455e+02 6.350e-10
|
||||
8.470e+02 6.691e-04
|
||||
8.480e+02 6.283e-10
|
||||
8.490e+02 6.700e-04
|
||||
8.500e+02 3.626e-10
|
||||
8.510e+02 6.705e-04
|
||||
8.525e+02 5.025e-10
|
||||
8.540e+02 6.716e-04
|
||||
8.550e+02 5.990e-10
|
||||
8.560e+02 6.724e-04
|
||||
8.570e+02 5.774e-10
|
||||
8.580e+02 6.733e-04
|
||||
8.595e+02 5.927e-10
|
||||
8.610e+02 6.745e-04
|
||||
8.620e+02 5.934e-10
|
||||
8.630e+02 6.754e-04
|
||||
8.640e+02 5.676e-10
|
||||
8.650e+02 6.762e-04
|
||||
8.665e+02 5.997e-10
|
||||
8.680e+02 6.775e-04
|
||||
8.690e+02 5.518e-10
|
||||
8.701e+02 6.783e-04
|
||||
8.710e+02 5.791e-10
|
||||
8.720e+02 6.791e-04
|
||||
8.735e+02 5.713e-10
|
||||
8.750e+02 6.803e-04
|
||||
8.760e+02 6.918e-10
|
||||
8.770e+02 6.813e-04
|
||||
8.780e+02 7.001e-10
|
||||
8.790e+02 6.823e-04
|
||||
8.805e+02 5.806e-10
|
||||
8.820e+02 6.836e-04
|
||||
8.830e+02 5.455e-10
|
||||
8.840e+02 6.844e-04
|
||||
8.850e+02 5.472e-10
|
||||
8.860e+02 6.851e-04
|
||||
8.875e+02 5.444e-10
|
||||
8.890e+02 6.863e-04
|
||||
8.900e+02 5.251e-10
|
||||
8.910e+02 6.871e-04
|
||||
8.920e+02 5.418e-10
|
||||
8.930e+02 6.878e-04
|
||||
8.945e+02 5.286e-10
|
||||
8.960e+02 6.890e-04
|
||||
8.970e+02 5.265e-10
|
||||
8.980e+02 6.897e-04
|
||||
8.990e+02 5.300e-10
|
||||
9.000e+02 6.905e-04
|
||||
9.015e+02 5.255e-10
|
||||
9.030e+02 6.916e-04
|
||||
9.040e+02 5.251e-10
|
||||
9.050e+02 6.924e-04
|
||||
9.060e+02 5.251e-10
|
||||
9.070e+02 6.932e-04
|
||||
9.085e+02 5.402e-10
|
||||
9.100e+02 6.943e-04
|
||||
9.110e+02 5.279e-10
|
||||
9.120e+02 6.951e-04
|
||||
9.130e+02 5.000e-10
|
||||
9.140e+02 6.958e-04
|
||||
9.155e+02 5.272e-10
|
||||
9.170e+02 6.969e-04
|
||||
9.180e+02 5.098e-10
|
||||
9.190e+02 6.977e-04
|
||||
9.200e+02 4.784e-10
|
||||
9.210e+02 6.983e-04
|
||||
9.225e+02 4.932e-10
|
||||
9.240e+02 6.994e-04
|
||||
9.250e+02 4.846e-10
|
||||
9.260e+02 7.001e-04
|
||||
9.270e+02 4.728e-10
|
||||
9.280e+02 7.008e-04
|
||||
9.295e+02 4.993e-10
|
||||
9.310e+02 7.018e-04
|
||||
9.320e+02 4.867e-10
|
||||
9.330e+02 7.025e-04
|
||||
9.340e+02 4.916e-10
|
||||
9.350e+02 7.033e-04
|
||||
9.365e+02 4.960e-10
|
||||
9.380e+02 7.043e-04
|
||||
9.390e+02 4.937e-10
|
||||
9.400e+02 7.050e-04
|
||||
9.410e+02 4.923e-10
|
||||
9.420e+02 7.057e-04
|
||||
|
Can't render this file because it has a wrong number of fields in line 2.
|
39
phreeqc3-examples/ex21_HTO_rad.tsv
Normal file
39
phreeqc3-examples/ex21_HTO_rad.tsv
Normal file
@ -0,0 +1,39 @@
|
||||
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.
|
85
phreeqc3-examples/ex21_Na_tr_rad.tsv
Normal file
85
phreeqc3-examples/ex21_Na_tr_rad.tsv
Normal file
@ -0,0 +1,85 @@
|
||||
Days A_22Na Flux
|
||||
y_axis 2 1
|
||||
0.000e+00 0.000e+00
|
||||
5.000e-01 2.775e-20
|
||||
1.000e+00 1.990e-17
|
||||
1.500e+00 5.969e-18
|
||||
2.000e+00 4.300e-15
|
||||
2.500e+00 3.793e-17
|
||||
3.000e+00 3.150e-14
|
||||
3.500e+00 9.832e-17
|
||||
4.000e+00 1.020e-13
|
||||
4.500e+00 1.548e-16
|
||||
5.000e+00 2.130e-13
|
||||
5.480e+00 2.048e-16
|
||||
5.960e+00 3.540e-13
|
||||
6.480e+00 2.347e-16
|
||||
7.000e+00 5.290e-13
|
||||
7.500e+00 2.747e-16
|
||||
8.000e+00 7.260e-13
|
||||
8.500e+00 3.068e-16
|
||||
9.000e+00 9.460e-13
|
||||
9.500e+00 3.124e-16
|
||||
1.000e+01 1.170e-12
|
||||
1.050e+01 3.347e-16
|
||||
1.100e+01 1.410e-12
|
||||
1.150e+01 3.487e-16
|
||||
1.200e+01 1.660e-12
|
||||
1.250e+01 3.626e-16
|
||||
1.300e+01 1.920e-12
|
||||
1.350e+01 3.626e-16
|
||||
1.400e+01 2.180e-12
|
||||
1.450e+01 3.626e-16
|
||||
1.500e+01 2.440e-12
|
||||
1.550e+01 3.766e-16
|
||||
1.600e+01 2.710e-12
|
||||
1.650e+01 3.766e-16
|
||||
1.700e+01 2.980e-12
|
||||
1.751e+01 3.314e-16
|
||||
1.801e+01 3.220e-12
|
||||
1.851e+01 4.085e-16
|
||||
1.900e+01 3.510e-12
|
||||
1.950e+01 3.905e-16
|
||||
2.000e+01 3.790e-12
|
||||
2.050e+01 3.905e-16
|
||||
2.100e+01 4.070e-12
|
||||
2.150e+01 3.905e-16
|
||||
2.200e+01 4.350e-12
|
||||
2.250e+01 3.905e-16
|
||||
2.300e+01 4.630e-12
|
||||
2.351e+01 3.866e-16
|
||||
2.401e+01 4.910e-12
|
||||
2.451e+01 3.487e-16
|
||||
2.501e+01 5.160e-12
|
||||
2.551e+01 4.226e-16
|
||||
2.600e+01 5.460e-12
|
||||
2.650e+01 3.766e-16
|
||||
2.700e+01 5.730e-12
|
||||
2.750e+01 3.905e-16
|
||||
2.800e+01 6.010e-12
|
||||
2.850e+01 3.766e-16
|
||||
2.900e+01 6.280e-12
|
||||
2.950e+01 3.766e-16
|
||||
3.000e+01 6.550e-12
|
||||
3.050e+01 3.766e-16
|
||||
3.100e+01 6.820e-12
|
||||
3.150e+01 3.766e-16
|
||||
3.200e+01 7.090e-12
|
||||
3.250e+01 3.347e-16
|
||||
3.300e+01 7.330e-12
|
||||
3.350e+01 4.045e-16
|
||||
3.400e+01 7.620e-12
|
||||
3.450e+01 3.766e-16
|
||||
3.500e+01 7.890e-12
|
||||
3.550e+01 3.766e-16
|
||||
3.600e+01 8.160e-12
|
||||
3.650e+01 3.766e-16
|
||||
3.700e+01 8.430e-12
|
||||
3.750e+01 3.766e-16
|
||||
3.800e+01 8.700e-12
|
||||
3.850e+01 3.766e-16
|
||||
3.900e+01 8.970e-12
|
||||
3.950e+01 3.766e-16
|
||||
4.000e+01 9.240e-12
|
||||
4.050e+01 3.626e-16
|
||||
4.100e+01 9.500e-12
|
||||
|
Can't render this file because it has a wrong number of fields in line 3.
|
58
phreeqc3-examples/ex22
Normal file
58
phreeqc3-examples/ex22
Normal file
@ -0,0 +1,58 @@
|
||||
TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure
|
||||
with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
|
||||
SOLUTION 1
|
||||
GAS_PHASE 1
|
||||
-fixed_volume
|
||||
CO2(g) 0
|
||||
H2O(g) 0
|
||||
REACTION
|
||||
CO2 1; 0 27*1
|
||||
INCREMENTAL_REACTIONS true
|
||||
|
||||
USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C
|
||||
-plot_tsv_file co2.tsv
|
||||
-axis_titles "Pressure, in atmospheres" \
|
||||
"CO2 concentration, in moles per kilogram water"
|
||||
-axis_scale x_axis 0 500
|
||||
-axis_scale y_axis 0 2
|
||||
-connect_simulations false
|
||||
10 graph_x PR_P("CO2(g)")
|
||||
20 graph_y TOT("C(4)")
|
||||
-end
|
||||
USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C
|
||||
-headings 25C
|
||||
-axis_titles "Molar volume of CO2 gas, in liters per mole" \
|
||||
"CO2 pressure, in atmospheres"
|
||||
-axis_scale x_axis 0 1
|
||||
-axis_scale y_axis 0 500
|
||||
-connect_simulations false
|
||||
10 plot_xy gas_vm, gas_p symbol = None
|
||||
-end
|
||||
END
|
||||
|
||||
USE solution 1
|
||||
USE gas_phase 1
|
||||
USE reaction 1
|
||||
REACTION_TEMPERATURE 2
|
||||
50
|
||||
USER_GRAPH 2
|
||||
-headings 50C
|
||||
END
|
||||
|
||||
USE solution 1
|
||||
USE gas_phase 1
|
||||
USE reaction 1
|
||||
REACTION_TEMPERATURE 3
|
||||
75
|
||||
USER_GRAPH 2
|
||||
-headings 75C
|
||||
END
|
||||
|
||||
USE solution 1
|
||||
USE gas_phase 1
|
||||
USE reaction 1
|
||||
REACTION_TEMPERATURE 4
|
||||
100
|
||||
USER_GRAPH 2
|
||||
-headings 100C
|
||||
END
|
||||
10840
phreeqc3-examples/ex22.out
Normal file
10840
phreeqc3-examples/ex22.out
Normal file
File diff suppressed because it is too large
Load Diff
62
phreeqc3-examples/ex2b
Normal file
62
phreeqc3-examples/ex2b
Normal file
@ -0,0 +1,62 @@
|
||||
TITLE Calculate gypsum/anhydrite transitions, 30 - 170 oC, 1 - 1000 atm
|
||||
Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2.
|
||||
PRINT; -reset false
|
||||
SOLUTION 1
|
||||
EQUILIBRIUM_PHASES
|
||||
Gypsum
|
||||
REACTION_TEMPERATURE
|
||||
30 90 in 10
|
||||
USER_GRAPH 1 Example 2B, (P, T)-dependent solubilities of Gypsum and Anhydrite
|
||||
-plot_tsv_file ex2b.tsv
|
||||
-axis_titles "Temperature, in degrees celsius" "Solubility, in moles per \
|
||||
kilogram water"
|
||||
-axis_scale x_axis 30 170
|
||||
-axis_scale y_axis 1e-3 0.05 auto auto log
|
||||
10 plot_xy tc, tot("Ca"), color = Red, symbol = None
|
||||
-end
|
||||
END # 1st simulation
|
||||
|
||||
USE solution 1
|
||||
USE equilibrium_phases 1
|
||||
USE reaction_temperature 1
|
||||
REACTION_PRESSURE 2
|
||||
493
|
||||
USER_GRAPH
|
||||
10 plot_xy tc, tot("Ca"), color = Red, symbol = None
|
||||
END
|
||||
|
||||
USE solution 1
|
||||
USE equilibrium_phases 1
|
||||
USE reaction_temperature 1
|
||||
REACTION_PRESSURE 3
|
||||
987
|
||||
USER_GRAPH
|
||||
20 plot_xy tc, tot("Ca"), color = Red, symbol = None
|
||||
END # 2nd simulation
|
||||
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 4
|
||||
Anhydrite
|
||||
REACTION_TEMPERATURE 4
|
||||
50 170 in 10
|
||||
USER_GRAPH
|
||||
10 plot_xy tc, tot("Ca"), color = Green, symbol = None
|
||||
END
|
||||
|
||||
USE solution 1
|
||||
USE equilibrium_phases 4
|
||||
USE reaction_temperature 4
|
||||
USE reaction_pressure 2
|
||||
USER_GRAPH
|
||||
10 plot_xy tc, tot("Ca"), color = Green, symbol = None
|
||||
-end
|
||||
END
|
||||
|
||||
USE solution 1
|
||||
USE equilibrium_phases 4
|
||||
USE reaction_temperature 4
|
||||
USE reaction_pressure 3
|
||||
USER_GRAPH
|
||||
10 plot_xy tc, tot("Ca"), color = Green, symbol = None
|
||||
-end
|
||||
END
|
||||
29
phreeqc3-examples/ex2b.out
Normal file
29
phreeqc3-examples/ex2b.out
Normal file
@ -0,0 +1,29 @@
|
||||
Input file: ../examples/ex2b
|
||||
Output file: ex2b.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 Calculate gypsum/anhydrite transitions, 30 - 170 oC, 1 - 1000 atm
|
||||
Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2.
|
||||
PRINT
|
||||
reset false
|
||||
------------------------------
|
||||
End of Run after 0.02 Seconds.
|
||||
------------------------------
|
||||
|
||||
88
phreeqc3-examples/ex2b.tsv
Normal file
88
phreeqc3-examples/ex2b.tsv
Normal file
@ -0,0 +1,88 @@
|
||||
t/oC Gypsum P=500.bar P=1000.bar Anhydrite P=500.bar P=1000.bar
|
||||
Color Red Red Red Green Green Green
|
||||
symbol Square Star Triangle Square Star Triangle
|
||||
30 1.626e-02
|
||||
30 1.782e-02
|
||||
35 1.781e-02
|
||||
35 1.701e-02
|
||||
37 1.709e-02
|
||||
37 1.608e-02
|
||||
36 1.536e-02
|
||||
37 1.544e-02
|
||||
40 1.489e-02
|
||||
40 1.607e-02
|
||||
45 1.534e-02
|
||||
45 1.458e-02
|
||||
48 1.465e-02
|
||||
48 1.518e-02
|
||||
50 1.406e-02
|
||||
50 1.510e-02
|
||||
50 1.605e-02
|
||||
55 1.486e-02
|
||||
61 1.462e-02
|
||||
65 1.454e-02
|
||||
70 1.417e-02
|
||||
70 1.483e-02
|
||||
72 1.453e-02
|
||||
75 1.394e-02
|
||||
79 1.372e-02
|
||||
85 1.392e-02
|
||||
89 1.302e-02
|
||||
90 1.263e-02
|
||||
92 1.282e-02
|
||||
40 2.502e-02
|
||||
50 2.338e-02
|
||||
61 2.276e-02
|
||||
67 2.263e-02
|
||||
79 2.082e-02
|
||||
50 3.288e-02
|
||||
50 3.477e-02
|
||||
67 3.382e-02
|
||||
79 3.128e-02
|
||||
83 3.048e-02
|
||||
60 1.078e-02
|
||||
65 1.045e-02
|
||||
65 9.980e-03
|
||||
72 1.002e-02
|
||||
75 8.341e-03
|
||||
85 7.639e-03
|
||||
85 7.151e-03
|
||||
92 6.227e-03
|
||||
93 5.917e-03
|
||||
96 5.737e-03
|
||||
100 6.188e-03
|
||||
100 5.505e-03
|
||||
99 4.923e-03
|
||||
101 4.823e-03
|
||||
100 4.584e-03
|
||||
105 4.995e-03
|
||||
108 3.991e-03
|
||||
121 4.322e-03
|
||||
129 2.845e-03
|
||||
130 2.663e-03
|
||||
126 2.456e-03
|
||||
140 2.741e-03
|
||||
146 2.376e-03
|
||||
151 2.303e-03
|
||||
160 1.652e-03
|
||||
157 1.508e-03
|
||||
154 1.532e-03
|
||||
154 1.456e-03
|
||||
149 1.357e-03
|
||||
147 1.195e-03
|
||||
150 1.549e-03
|
||||
141 1.640e-03
|
||||
99 9.251e-03
|
||||
101 8.970e-03
|
||||
102 8.923e-03
|
||||
105 8.391e-03
|
||||
107 8.347e-03
|
||||
124 5.404e-03
|
||||
124 5.543e-03
|
||||
131 4.541e-03
|
||||
157 2.639e-03
|
||||
98 1.477e-02
|
||||
106 1.374e-02
|
||||
125 9.124e-03
|
||||
131 7.668e-03
|
||||
156 4.811e-03
|
||||
|
Can't render this file because it has a wrong number of fields in line 4.
|
42
phreeqc3-examples/ex3
Normal file
42
phreeqc3-examples/ex3
Normal file
@ -0,0 +1,42 @@
|
||||
TITLE Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.
|
||||
SOLUTION 1 Pure water
|
||||
pH 7.0
|
||||
temp 25.0
|
||||
EQUILIBRIUM_PHASES
|
||||
CO2(g) -2.0
|
||||
Calcite 0.0
|
||||
SAVE solution 1
|
||||
END
|
||||
TITLE Example 3, part B.--Definition of seawater.
|
||||
SOLUTION 2 Seawater
|
||||
units ppm
|
||||
pH 8.22
|
||||
pe 8.451
|
||||
density 1.023
|
||||
temp 25.0
|
||||
Ca 412.3
|
||||
Mg 1291.8
|
||||
Na 10768.0
|
||||
K 399.1
|
||||
Si 4.28
|
||||
Cl 19353.0
|
||||
Alkalinity 141.682 as HCO3
|
||||
S(6) 2712.0
|
||||
END
|
||||
TITLE Example 3, part C.--Mix 70% groundwater, 30% seawater.
|
||||
MIX 1
|
||||
1 0.7
|
||||
2 0.3
|
||||
SAVE solution 3
|
||||
END
|
||||
TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite.
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Calcite 0.0
|
||||
Dolomite 0.0
|
||||
USE solution 3
|
||||
END
|
||||
TITLE Example 3, part E.--Equilibrate mixture with calcite only.
|
||||
EQUILIBRIUM_PHASES 2
|
||||
Calcite 0.0
|
||||
USE solution 3
|
||||
END
|
||||
829
phreeqc3-examples/ex3.out
Normal file
829
phreeqc3-examples/ex3.out
Normal file
@ -0,0 +1,829 @@
|
||||
Input file: ../examples/ex3
|
||||
Output file: ex3.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 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.
|
||||
SOLUTION 1 Pure water
|
||||
pH 7.0
|
||||
temp 25.0
|
||||
EQUILIBRIUM_PHASES
|
||||
CO2(g) -2.0
|
||||
Calcite 0.0
|
||||
SAVE solution 1
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1. Pure water
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
Pure water
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000
|
||||
pe = 4.000
|
||||
Specific Conductance (µS/cm, 25°C) = 0
|
||||
Density (g/cm³) = 0.99704
|
||||
Volume (L) = 1.00297
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.007e-07
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.217e-09
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = -1.217e-09
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
|
||||
Iterations = 0
|
||||
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- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
|
||||
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
|
||||
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07
|
||||
H(0) 1.416e-25
|
||||
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61
|
||||
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
|
||||
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.
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using solution 1. Pure water
|
||||
Using pure phase assemblage 1.
|
||||
|
||||
-------------------------------Phase assemblage--------------------------------
|
||||
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log K(T, P) Initial Final Delta
|
||||
|
||||
CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03
|
||||
Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 3.622e-03 3.622e-03
|
||||
Ca 1.646e-03 1.646e-03
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.297 Charge balance
|
||||
pe = -1.575 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 25°C) = 299
|
||||
Density (g/cm³) = 0.99726
|
||||
Volume (L) = 1.00300
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 4.826e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 3.291e-03
|
||||
Total CO2 (mol/kg) = 3.622e-03
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = -1.217e-09
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 17
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.551511e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 2.162e-07 2.005e-07 -6.665 -6.698 -0.033 -4.07
|
||||
H+ 5.401e-08 5.048e-08 -7.268 -7.297 -0.029 0.00
|
||||
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
|
||||
C(-4) 1.394e-25
|
||||
CH4 1.394e-25 1.395e-25 -24.856 -24.855 0.000 35.46
|
||||
C(4) 3.622e-03
|
||||
HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 24.73
|
||||
CO2 3.399e-04 3.403e-04 -3.469 -3.468 0.000 34.43
|
||||
CaHCO3+ 4.887e-05 4.549e-05 -4.311 -4.342 -0.031 9.70
|
||||
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
|
||||
CO3-2 3.724e-06 2.785e-06 -5.429 -5.555 -0.126 -5.13
|
||||
(CO2)2 2.123e-09 2.125e-09 -8.673 -8.673 0.000 68.87
|
||||
Ca 1.646e-03
|
||||
Ca+2 1.591e-03 1.189e-03 -2.798 -2.925 -0.126 -18.02
|
||||
CaHCO3+ 4.887e-05 4.549e-05 -4.311 -4.342 -0.031 9.70
|
||||
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
|
||||
CaOH+ 4.213e-09 3.910e-09 -8.375 -8.408 -0.032 (0)
|
||||
H(0) 5.084e-15
|
||||
H2 2.542e-15 2.545e-15 -14.595 -14.594 0.000 28.61
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -63.192 -63.191 0.000 30.40
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -22.05 -24.86 -2.80 CH4
|
||||
CO2(g) -2.00 -3.47 -1.47 CO2 Pressure 0.0 atm, phi 1.000
|
||||
H2(g) -11.49 -14.59 -3.10 H2
|
||||
H2O(g) -1.50 -0.00 1.50 H2O
|
||||
O2(g) -60.30 -63.19 -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.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 3, part B.--Definition of seawater.
|
||||
SOLUTION 2 Seawater
|
||||
units ppm
|
||||
pH 8.22
|
||||
pe 8.451
|
||||
density 1.023
|
||||
temp 25.0
|
||||
Ca 412.3
|
||||
Mg 1291.8
|
||||
Na 10768.0
|
||||
K 399.1
|
||||
Si 4.28
|
||||
Cl 19353.0
|
||||
Alkalinity 141.682 as HCO3
|
||||
S(6) 2712.0
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 3, part B.--Definition of seawater.
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 2. Seawater
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
Alkalinity 2.406e-03 2.406e-03
|
||||
Ca 1.066e-02 1.066e-02
|
||||
Cl 5.657e-01 5.657e-01
|
||||
K 1.058e-02 1.058e-02
|
||||
Mg 5.507e-02 5.507e-02
|
||||
Na 4.854e-01 4.854e-01
|
||||
S(6) 2.926e-02 2.926e-02
|
||||
Si 7.382e-05 7.382e-05
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.220
|
||||
pe = 8.451
|
||||
Specific Conductance (µS/cm, 25°C) = 52630
|
||||
Density (g/cm³) = 1.02323
|
||||
Volume (L) = 1.01282
|
||||
Activity of water = 0.981
|
||||
Ionic strength (mol/kgw) = 6.747e-01
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total carbon (mol/kg) = 2.182e-03
|
||||
Total CO2 (mol/kg) = 2.182e-03
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = 7.967e-04
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
|
||||
Iterations = 7
|
||||
Total H = 1.110147e+02
|
||||
Total O = 5.563009e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
|
||||
H+ 7.984e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
|
||||
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
|
||||
C(4) 2.182e-03
|
||||
HCO3- 1.485e-03 1.003e-03 -2.828 -2.999 -0.171 26.98
|
||||
MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82
|
||||
NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 1.80
|
||||
MgCO3 8.748e-05 1.022e-04 -4.058 -3.991 0.067 -17.09
|
||||
NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 2.88
|
||||
CaHCO3+ 4.454e-05 3.081e-05 -4.351 -4.511 -0.160 9.96
|
||||
CO3-2 3.753e-05 7.804e-06 -4.426 -5.108 -0.682 -1.97
|
||||
CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60
|
||||
CO2 1.186e-05 1.385e-05 -4.926 -4.858 0.067 34.43
|
||||
(CO2)2 3.016e-12 3.523e-12 -11.521 -11.453 0.067 68.87
|
||||
Ca 1.066e-02
|
||||
Ca+2 9.634e-03 2.409e-03 -2.016 -2.618 -0.602 -16.69
|
||||
CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50
|
||||
CaHCO3+ 4.454e-05 3.081e-05 -4.351 -4.511 -0.160 9.96
|
||||
CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60
|
||||
CaOH+ 8.711e-08 6.505e-08 -7.060 -7.187 -0.127 (0)
|
||||
CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0)
|
||||
Cl 5.657e-01
|
||||
Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79
|
||||
H(0) 5.515e-37
|
||||
H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61
|
||||
K 1.058e-02
|
||||
K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66
|
||||
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85
|
||||
Mg 5.507e-02
|
||||
Mg+2 4.754e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41
|
||||
MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84
|
||||
MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82
|
||||
MgCO3 8.748e-05 1.022e-04 -4.058 -3.991 0.067 -17.09
|
||||
MgOH+ 1.151e-05 8.107e-06 -4.939 -5.091 -0.152 (0)
|
||||
Na 4.854e-01
|
||||
Na+ 4.785e-01 3.434e-01 -0.320 -0.464 -0.144 -0.50
|
||||
NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21
|
||||
NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 1.80
|
||||
NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 2.88
|
||||
NaOH 4.843e-17 5.657e-17 -16.315 -16.247 0.067 (0)
|
||||
O(0) 6.615e-20
|
||||
O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067 30.40
|
||||
S(6) 2.926e-02
|
||||
SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 17.49
|
||||
MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84
|
||||
NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21
|
||||
CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50
|
||||
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85
|
||||
HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96
|
||||
CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0)
|
||||
Si 7.382e-05
|
||||
H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08
|
||||
H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
|
||||
H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0)
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
Anhydrite -0.93 -5.20 -4.28 CaSO4
|
||||
Aragonite 0.61 -7.73 -8.34 CaCO3
|
||||
Calcite 0.75 -7.73 -8.48 CaCO3
|
||||
Chalcedony -0.52 -4.07 -3.55 SiO2
|
||||
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -3.39 -4.86 -1.47 CO2
|
||||
Dolomite 2.39 -14.70 -17.09 CaMg(CO3)2
|
||||
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
|
||||
H2(g) -33.39 -36.49 -3.10 H2
|
||||
H2O(g) -1.51 -0.01 1.50 H2O
|
||||
Halite -2.48 -0.91 1.57 NaCl
|
||||
O2(g) -16.52 -19.41 -2.89 O2
|
||||
Quartz -0.09 -4.07 -3.98 SiO2
|
||||
Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O
|
||||
SiO2(a) -1.35 -4.07 -2.71 SiO2
|
||||
Sylvite -3.54 -2.64 0.90 KCl
|
||||
Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
**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.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 3, part C.--Mix 70% groundwater, 30% seawater.
|
||||
MIX 1
|
||||
1 0.7
|
||||
2 0.3
|
||||
SAVE solution 3
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 3, part C.--Mix 70% groundwater, 30% seawater.
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using mix 1.
|
||||
|
||||
Mixture 1.
|
||||
|
||||
7.000e-01 Solution 1 Solution after simulation 1.
|
||||
3.000e-01 Solution 2 Seawater
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 3.190e-03 3.190e-03
|
||||
Ca 4.350e-03 4.350e-03
|
||||
Cl 1.697e-01 1.697e-01
|
||||
K 3.173e-03 3.173e-03
|
||||
Mg 1.652e-02 1.652e-02
|
||||
Na 1.456e-01 1.456e-01
|
||||
S 8.777e-03 8.777e-03
|
||||
Si 2.215e-05 2.215e-05
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.349 Charge balance
|
||||
pe = -1.871 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 25°C) = 18383
|
||||
Density (g/cm³) = 1.00525
|
||||
Volume (L) = 1.00580
|
||||
Activity of water = 0.994
|
||||
Ionic strength (mol/kgw) = 2.088e-01
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 3.026e-03
|
||||
Total CO2 (mol/kg) = 3.190e-03
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = 2.390e-04
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
|
||||
Iterations = 12
|
||||
Total H = 1.110131e+02
|
||||
Total O = 5.554960e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 3.194e-07 2.247e-07 -6.496 -6.648 -0.153 -3.48
|
||||
H+ 5.626e-08 4.478e-08 -7.250 -7.349 -0.099 0.00
|
||||
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
|
||||
C(-4) 7.127e-24
|
||||
CH4 7.127e-24 7.478e-24 -23.147 -23.126 0.021 35.46
|
||||
C(4) 3.190e-03
|
||||
HCO3- 2.657e-03 1.975e-03 -2.576 -2.704 -0.129 25.56
|
||||
CO2 1.907e-04 2.001e-04 -3.720 -3.699 0.021 34.43
|
||||
MgHCO3+ 1.603e-04 1.146e-04 -3.795 -3.941 -0.146 5.72
|
||||
NaHCO3 1.140e-04 1.196e-04 -3.943 -3.922 0.021 1.80
|
||||
CaHCO3+ 4.211e-05 3.175e-05 -4.376 -4.498 -0.123 9.88
|
||||
MgCO3 9.329e-06 9.789e-06 -5.030 -5.009 0.021 -17.09
|
||||
CO3-2 6.770e-06 2.069e-06 -5.169 -5.684 -0.515 -3.57
|
||||
NaCO3- 5.569e-06 4.147e-06 -5.254 -5.382 -0.128 0.35
|
||||
CaCO3 4.172e-06 4.378e-06 -5.380 -5.359 0.021 -14.60
|
||||
(CO2)2 7.003e-10 7.347e-10 -9.155 -9.134 0.021 68.87
|
||||
Ca 4.350e-03
|
||||
Ca+2 3.966e-03 1.260e-03 -2.402 -2.900 -0.498 -17.20
|
||||
CaSO4 3.381e-04 3.548e-04 -3.471 -3.450 0.021 7.50
|
||||
CaHCO3+ 4.211e-05 3.175e-05 -4.376 -4.498 -0.123 9.88
|
||||
CaCO3 4.172e-06 4.378e-06 -5.380 -5.359 0.021 -14.60
|
||||
CaOH+ 6.232e-09 4.641e-09 -8.205 -8.333 -0.128 (0)
|
||||
CaHSO4+ 1.402e-10 1.044e-10 -9.853 -9.981 -0.128 (0)
|
||||
Cl 1.697e-01
|
||||
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
|
||||
H(0) 1.494e-14
|
||||
H2 7.472e-15 7.840e-15 -14.127 -14.106 0.021 28.61
|
||||
K 3.173e-03
|
||||
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35
|
||||
KSO4- 3.330e-05 2.476e-05 -4.478 -4.606 -0.129 34.51
|
||||
Mg 1.652e-02
|
||||
Mg+2 1.460e-02 4.958e-03 -1.836 -2.305 -0.469 -20.91
|
||||
MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84
|
||||
MgHCO3+ 1.603e-04 1.146e-04 -3.795 -3.941 -0.146 5.72
|
||||
MgCO3 9.329e-06 9.789e-06 -5.030 -5.009 0.021 -17.09
|
||||
MgOH+ 5.244e-07 3.997e-07 -6.280 -6.398 -0.118 (0)
|
||||
Na 1.456e-01
|
||||
Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92
|
||||
NaSO4- 1.149e-03 8.545e-04 -2.940 -3.068 -0.129 17.65
|
||||
NaHCO3 1.140e-04 1.196e-04 -3.943 -3.922 0.021 1.80
|
||||
NaCO3- 5.569e-06 4.147e-06 -5.254 -5.382 -0.128 0.35
|
||||
NaOH 2.305e-18 2.419e-18 -17.637 -17.616 0.021 (0)
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -64.195 -64.174 0.021 30.40
|
||||
S(-2) 8.755e-21
|
||||
HS- 6.935e-21 4.878e-21 -20.159 -20.312 -0.153 21.00
|
||||
H2S 1.820e-21 1.910e-21 -20.740 -20.719 0.021 37.16
|
||||
S-2 4.484e-26 1.316e-26 -25.348 -25.881 -0.533 (0)
|
||||
S(6) 8.777e-03
|
||||
SO4-2 5.502e-03 1.584e-03 -2.259 -2.800 -0.541 16.12
|
||||
MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84
|
||||
NaSO4- 1.149e-03 8.545e-04 -2.940 -3.068 -0.129 17.65
|
||||
CaSO4 3.381e-04 3.548e-04 -3.471 -3.450 0.021 7.50
|
||||
KSO4- 3.330e-05 2.476e-05 -4.478 -4.606 -0.129 34.51
|
||||
HSO4- 9.259e-09 6.895e-09 -8.033 -8.161 -0.128 40.66
|
||||
CaHSO4+ 1.402e-10 1.044e-10 -9.853 -9.981 -0.128 (0)
|
||||
Si 2.215e-05
|
||||
H4SiO4 2.204e-05 2.313e-05 -4.657 -4.636 0.021 52.08
|
||||
H3SiO4- 1.065e-07 7.615e-08 -6.973 -7.118 -0.146 28.38
|
||||
H2SiO4-2 3.785e-13 1.157e-13 -12.422 -12.937 -0.515 (0)
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
Anhydrite -1.42 -5.70 -4.28 CaSO4
|
||||
Aragonite -0.25 -8.58 -8.34 CaCO3
|
||||
Calcite -0.10 -8.58 -8.48 CaCO3
|
||||
CH4(g) -20.32 -23.13 -2.80 CH4
|
||||
Chalcedony -1.08 -4.63 -3.55 SiO2
|
||||
Chrysotile -4.30 27.91 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -2.23 -3.70 -1.47 CO2
|
||||
Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2
|
||||
Gypsum -1.12 -5.71 -4.58 CaSO4:2H2O
|
||||
H2(g) -11.00 -14.11 -3.10 H2
|
||||
H2O(g) -1.51 -0.00 1.50 H2O
|
||||
H2S(g) -19.67 -27.66 -7.99 H2S
|
||||
Halite -3.46 -1.89 1.57 NaCl
|
||||
O2(g) -61.28 -64.17 -2.89 O2
|
||||
Quartz -0.65 -4.63 -3.98 SiO2
|
||||
Sepiolite -4.88 10.88 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -7.78 10.88 18.66 Mg2Si3O7.5OH:3H2O
|
||||
SiO2(a) -1.92 -4.63 -2.71 SiO2
|
||||
Sulfur -14.65 -9.76 4.88 S
|
||||
Sylvite -4.47 -3.57 0.90 KCl
|
||||
Talc -2.75 18.65 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 4.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite.
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Calcite 0.0
|
||||
Dolomite 0.0
|
||||
USE solution 3
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 3, part D.--Equilibrate mixture with calcite and dolomite.
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using solution 3. Solution after simulation 3.
|
||||
Using pure phase assemblage 1.
|
||||
|
||||
-------------------------------Phase assemblage--------------------------------
|
||||
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log K(T, P) Initial Final Delta
|
||||
|
||||
Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.561e-02
|
||||
Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.884e-03
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 3.029e-03 3.029e-03
|
||||
Ca 1.207e-02 1.207e-02
|
||||
Cl 1.697e-01 1.697e-01
|
||||
K 3.173e-03 3.173e-03
|
||||
Mg 8.636e-03 8.636e-03
|
||||
Na 1.456e-01 1.456e-01
|
||||
S 8.777e-03 8.777e-03
|
||||
Si 2.215e-05 2.215e-05
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.055 Charge balance
|
||||
pe = -1.748 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 25°C) = 18465
|
||||
Density (g/cm³) = 1.00533
|
||||
Volume (L) = 1.00583
|
||||
Activity of water = 0.994
|
||||
Ionic strength (mol/kgw) = 2.091e-01
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 2.705e-03
|
||||
Total CO2 (mol/kg) = 3.029e-03
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = 2.390e-04
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
|
||||
Iterations = 5
|
||||
Total H = 1.110131e+02
|
||||
Total O = 5.554912e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 1.625e-07 1.143e-07 -6.789 -6.942 -0.153 -3.48
|
||||
H+ 1.106e-07 8.804e-08 -6.956 -7.055 -0.099 0.00
|
||||
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
|
||||
C(-4) 2.937e-22
|
||||
CH4 2.937e-22 3.082e-22 -21.532 -21.511 0.021 35.46
|
||||
C(4) 3.029e-03
|
||||
HCO3- 2.395e-03 1.780e-03 -2.621 -2.749 -0.129 25.56
|
||||
CO2 3.379e-04 3.545e-04 -3.471 -3.450 0.021 34.43
|
||||
CaHCO3+ 1.052e-04 7.934e-05 -3.978 -4.101 -0.123 9.88
|
||||
NaHCO3 1.027e-04 1.078e-04 -3.988 -3.968 0.021 1.80
|
||||
MgHCO3+ 7.538e-05 5.390e-05 -4.123 -4.268 -0.146 5.72
|
||||
CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
|
||||
CO3-2 3.105e-06 9.484e-07 -5.508 -6.023 -0.515 -3.57
|
||||
NaCO3- 2.553e-06 1.901e-06 -5.593 -5.721 -0.128 0.35
|
||||
MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09
|
||||
(CO2)2 2.198e-09 2.307e-09 -8.658 -8.637 0.021 68.87
|
||||
Ca 1.207e-02
|
||||
Ca+2 1.100e-02 3.493e-03 -1.959 -2.457 -0.498 -17.19
|
||||
CaSO4 9.634e-04 1.011e-03 -3.016 -2.995 0.021 7.50
|
||||
CaHCO3+ 1.052e-04 7.934e-05 -3.978 -4.101 -0.123 9.88
|
||||
CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
|
||||
CaOH+ 8.789e-09 6.545e-09 -8.056 -8.184 -0.128 (0)
|
||||
CaHSO4+ 7.856e-10 5.850e-10 -9.105 -9.233 -0.128 (0)
|
||||
Cl 1.697e-01
|
||||
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
|
||||
H(0) 3.281e-14
|
||||
H2 1.641e-14 1.722e-14 -13.785 -13.764 0.021 28.61
|
||||
K 3.173e-03
|
||||
K+ 3.139e-03 2.224e-03 -2.503 -2.653 -0.150 9.35
|
||||
KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 34.51
|
||||
Mg 8.636e-03
|
||||
Mg+2 7.618e-03 2.587e-03 -2.118 -2.587 -0.469 -20.91
|
||||
MgSO4 9.408e-04 9.872e-04 -3.027 -3.006 0.021 5.84
|
||||
MgHCO3+ 7.538e-05 5.390e-05 -4.123 -4.268 -0.146 5.72
|
||||
MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09
|
||||
MgOH+ 1.392e-07 1.061e-07 -6.856 -6.974 -0.118 (0)
|
||||
Na 1.456e-01
|
||||
Na+ 1.443e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92
|
||||
NaSO4- 1.181e-03 8.780e-04 -2.928 -3.056 -0.129 17.65
|
||||
NaHCO3 1.027e-04 1.078e-04 -3.988 -3.968 0.021 1.80
|
||||
NaCO3- 2.553e-06 1.901e-06 -5.593 -5.721 -0.128 0.35
|
||||
NaOH 1.172e-18 1.230e-18 -17.931 -17.910 0.021 (0)
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -64.878 -64.857 0.021 30.40
|
||||
S(-2) 4.940e-19
|
||||
HS- 3.259e-19 2.292e-19 -18.487 -18.640 -0.153 21.00
|
||||
H2S 1.681e-19 1.764e-19 -18.774 -18.753 0.021 37.16
|
||||
S-2 1.072e-24 3.145e-25 -23.970 -24.502 -0.533 (0)
|
||||
S(6) 8.777e-03
|
||||
SO4-2 5.658e-03 1.628e-03 -2.247 -2.788 -0.541 16.12
|
||||
NaSO4- 1.181e-03 8.780e-04 -2.928 -3.056 -0.129 17.65
|
||||
CaSO4 9.634e-04 1.011e-03 -3.016 -2.995 0.021 7.50
|
||||
MgSO4 9.408e-04 9.872e-04 -3.027 -3.006 0.021 5.84
|
||||
KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 34.51
|
||||
HSO4- 1.871e-08 1.393e-08 -7.728 -7.856 -0.128 40.66
|
||||
CaHSO4+ 7.856e-10 5.850e-10 -9.105 -9.233 -0.128 (0)
|
||||
Si 2.215e-05
|
||||
H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08
|
||||
H3SiO4- 5.430e-08 3.883e-08 -7.265 -7.411 -0.146 28.38
|
||||
H2SiO4-2 9.822e-14 3.000e-14 -13.008 -13.523 -0.515 (0)
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
Anhydrite -0.97 -5.25 -4.28 CaSO4
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -18.71 -21.51 -2.80 CH4
|
||||
Chalcedony -1.08 -4.63 -3.55 SiO2
|
||||
Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -1.98 -3.45 -1.47 CO2
|
||||
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O
|
||||
H2(g) -10.66 -13.76 -3.10 H2
|
||||
H2O(g) -1.51 -0.00 1.50 H2O
|
||||
H2S(g) -17.70 -25.70 -7.99 H2S
|
||||
Halite -3.46 -1.89 1.57 NaCl
|
||||
O2(g) -61.96 -64.86 -2.89 O2
|
||||
Quartz -0.65 -4.63 -3.98 SiO2
|
||||
Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O
|
||||
SiO2(a) -1.92 -4.63 -2.71 SiO2
|
||||
Sulfur -13.02 -8.14 4.88 S
|
||||
Sylvite -4.47 -3.57 0.90 KCl
|
||||
Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 5.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 3, part E.--Equilibrate mixture with calcite only.
|
||||
EQUILIBRIUM_PHASES 2
|
||||
Calcite 0.0
|
||||
USE solution 3
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 3, part E.--Equilibrate mixture with calcite only.
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using solution 3. Solution after simulation 3.
|
||||
Using pure phase assemblage 2.
|
||||
|
||||
-------------------------------Phase assemblage--------------------------------
|
||||
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log K(T, P) Initial Final Delta
|
||||
|
||||
Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.968e-05
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 3.229e-03 3.229e-03
|
||||
Ca 4.390e-03 4.390e-03
|
||||
Cl 1.697e-01 1.697e-01
|
||||
K 3.173e-03 3.173e-03
|
||||
Mg 1.652e-02 1.652e-02
|
||||
Na 1.456e-01 1.456e-01
|
||||
S 8.777e-03 8.777e-03
|
||||
Si 2.215e-05 2.215e-05
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.440 Charge balance
|
||||
pe = -2.133 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 25°C) = 18387
|
||||
Density (g/cm³) = 1.00525
|
||||
Volume (L) = 1.00580
|
||||
Activity of water = 0.994
|
||||
Ionic strength (mol/kgw) = 2.089e-01
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 3.105e-03
|
||||
Total CO2 (mol/kg) = 3.229e-03
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = 2.390e-04
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
|
||||
Iterations = 3
|
||||
Total H = 1.110131e+02
|
||||
Total O = 5.554972e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
OH- 3.940e-07 2.771e-07 -6.405 -6.557 -0.153 -3.48
|
||||
H+ 4.562e-08 3.631e-08 -7.341 -7.440 -0.099 0.00
|
||||
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
|
||||
C(-4) 1.385e-22
|
||||
CH4 1.385e-22 1.454e-22 -21.858 -21.838 0.021 35.46
|
||||
C(4) 3.229e-03
|
||||
HCO3- 2.715e-03 2.019e-03 -2.566 -2.695 -0.129 25.56
|
||||
MgHCO3+ 1.637e-04 1.171e-04 -3.786 -3.932 -0.146 5.72
|
||||
CO2 1.580e-04 1.658e-04 -3.801 -3.780 0.021 34.43
|
||||
NaHCO3 1.165e-04 1.222e-04 -3.934 -3.913 0.021 1.80
|
||||
CaHCO3+ 4.340e-05 3.272e-05 -4.363 -4.485 -0.123 9.88
|
||||
MgCO3 1.175e-05 1.233e-05 -4.930 -4.909 0.021 -17.09
|
||||
CO3-2 8.533e-06 2.607e-06 -5.069 -5.584 -0.515 -3.57
|
||||
NaCO3- 7.018e-06 5.226e-06 -5.154 -5.282 -0.128 0.35
|
||||
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
|
||||
(CO2)2 4.808e-10 5.045e-10 -9.318 -9.297 0.021 68.87
|
||||
Ca 4.390e-03
|
||||
Ca+2 4.000e-03 1.271e-03 -2.398 -2.896 -0.498 -17.20
|
||||
CaSO4 3.409e-04 3.577e-04 -3.467 -3.446 0.021 7.50
|
||||
CaHCO3+ 4.340e-05 3.272e-05 -4.363 -4.485 -0.123 9.88
|
||||
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
|
||||
CaOH+ 7.752e-09 5.773e-09 -8.111 -8.239 -0.128 (0)
|
||||
CaHSO4+ 1.146e-10 8.537e-11 -9.941 -10.069 -0.128 (0)
|
||||
Cl 1.697e-01
|
||||
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
|
||||
H(0) 3.289e-14
|
||||
H2 1.644e-14 1.725e-14 -13.784 -13.763 0.021 28.61
|
||||
K 3.173e-03
|
||||
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35
|
||||
KSO4- 3.329e-05 2.475e-05 -4.478 -4.606 -0.129 34.51
|
||||
Mg 1.652e-02
|
||||
Mg+2 1.459e-02 4.956e-03 -1.836 -2.305 -0.469 -20.91
|
||||
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84
|
||||
MgHCO3+ 1.637e-04 1.171e-04 -3.786 -3.932 -0.146 5.72
|
||||
MgCO3 1.175e-05 1.233e-05 -4.930 -4.909 0.021 -17.09
|
||||
MgOH+ 6.464e-07 4.927e-07 -6.189 -6.307 -0.118 (0)
|
||||
Na 1.456e-01
|
||||
Na+ 1.444e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92
|
||||
NaSO4- 1.149e-03 8.541e-04 -2.940 -3.068 -0.129 17.65
|
||||
NaHCO3 1.165e-04 1.222e-04 -3.934 -3.913 0.021 1.80
|
||||
NaCO3- 7.018e-06 5.226e-06 -5.154 -5.282 -0.128 0.35
|
||||
NaOH 2.843e-18 2.983e-18 -17.546 -17.525 0.021 (0)
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -64.880 -64.859 0.021 30.40
|
||||
S(-2) 1.599e-19
|
||||
HS- 1.319e-19 9.275e-20 -18.880 -19.033 -0.153 21.00
|
||||
H2S 2.806e-20 2.945e-20 -19.552 -19.531 0.021 37.16
|
||||
S-2 1.052e-24 3.085e-25 -23.978 -24.511 -0.533 (0)
|
||||
S(6) 8.777e-03
|
||||
SO4-2 5.501e-03 1.583e-03 -2.260 -2.800 -0.541 16.12
|
||||
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84
|
||||
NaSO4- 1.149e-03 8.541e-04 -2.940 -3.068 -0.129 17.65
|
||||
CaSO4 3.409e-04 3.577e-04 -3.467 -3.446 0.021 7.50
|
||||
KSO4- 3.329e-05 2.475e-05 -4.478 -4.606 -0.129 34.51
|
||||
HSO4- 7.505e-09 5.589e-09 -8.125 -8.253 -0.128 40.66
|
||||
CaHSO4+ 1.146e-10 8.537e-11 -9.941 -10.069 -0.128 (0)
|
||||
Si 2.215e-05
|
||||
H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08
|
||||
H3SiO4- 1.312e-07 9.381e-08 -6.882 -7.028 -0.146 28.37
|
||||
H2SiO4-2 5.752e-13 1.757e-13 -12.240 -12.755 -0.515 (0)
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
Anhydrite -1.42 -5.70 -4.28 CaSO4
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -19.04 -21.84 -2.80 CH4
|
||||
Chalcedony -1.08 -4.63 -3.55 SiO2
|
||||
Chrysotile -3.75 28.45 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -2.31 -3.78 -1.47 CO2
|
||||
Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2
|
||||
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
|
||||
H2(g) -10.66 -13.76 -3.10 H2
|
||||
H2O(g) -1.51 -0.00 1.50 H2O
|
||||
H2S(g) -18.48 -26.47 -7.99 H2S
|
||||
Halite -3.46 -1.89 1.57 NaCl
|
||||
O2(g) -61.97 -64.86 -2.89 O2
|
||||
Quartz -0.65 -4.63 -3.98 SiO2
|
||||
Sepiolite -4.52 11.24 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -7.42 11.24 18.66 Mg2Si3O7.5OH:3H2O
|
||||
SiO2(a) -1.92 -4.63 -2.71 SiO2
|
||||
Sulfur -13.80 -8.92 4.88 S
|
||||
Sylvite -4.47 -3.57 0.90 KCl
|
||||
Talc -2.21 19.19 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 6.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.017 Seconds.
|
||||
-------------------------------
|
||||
|
||||
24
phreeqc3-examples/ex4
Normal file
24
phreeqc3-examples/ex4
Normal file
@ -0,0 +1,24 @@
|
||||
TITLE Example 4a.--Rainwater evaporation
|
||||
SOLUTION 1 Precipitation from Central Oklahoma
|
||||
units mg/L
|
||||
pH 4.5 # estimated
|
||||
temp 25.0
|
||||
Ca .384
|
||||
Mg .043
|
||||
Na .141
|
||||
K .036
|
||||
Cl .236
|
||||
C(4) .1 CO2(g) -3.5
|
||||
S(6) 1.3
|
||||
N(-3) .208
|
||||
N(5) .237
|
||||
REACTION 1
|
||||
H2O -1.0
|
||||
52.73 moles
|
||||
SAVE solution 2
|
||||
END
|
||||
TITLE Example 4b.--Factor of 20 more solution
|
||||
MIX
|
||||
2 20.
|
||||
SAVE solution 3
|
||||
END
|
||||
498
phreeqc3-examples/ex4.out
Normal file
498
phreeqc3-examples/ex4.out
Normal file
@ -0,0 +1,498 @@
|
||||
Input file: ../examples/ex4
|
||||
Output file: ex4.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 4a.--Rainwater evaporation
|
||||
SOLUTION 1 Precipitation from Central Oklahoma
|
||||
units mg/L
|
||||
pH 4.5 # estimated
|
||||
temp 25.0
|
||||
Ca .384
|
||||
Mg .043
|
||||
Na .141
|
||||
K .036
|
||||
Cl .236
|
||||
C(4) .1 CO2(g) -3.5
|
||||
S(6) 1.3
|
||||
N(-3) .208
|
||||
N(5) .237
|
||||
REACTION 1
|
||||
H2O -1.0
|
||||
52.73 moles
|
||||
SAVE solution 2
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 4a.--Rainwater evaporation
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1. Precipitation from Central Oklahoma
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C(4) 1.091e-05 1.091e-05 Equilibrium with CO2(g)
|
||||
Ca 9.581e-06 9.581e-06
|
||||
Cl 6.657e-06 6.657e-06
|
||||
K 9.207e-07 9.207e-07
|
||||
Mg 1.769e-06 1.769e-06
|
||||
N(-3) 1.485e-05 1.485e-05
|
||||
N(5) 1.692e-05 1.692e-05
|
||||
Na 6.133e-06 6.133e-06
|
||||
S(6) 1.353e-05 1.353e-05
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 4.500
|
||||
pe = 4.000
|
||||
Specific Conductance (µS/cm, 25°C) = 17
|
||||
Density (g/cm³) = 0.99705
|
||||
Volume (L) = 1.00297
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 8.839e-05
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = -3.185e-05
|
||||
Total CO2 (mol/kg) = 1.091e-05
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = 2.581e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29
|
||||
Iterations = 3
|
||||
Total H = 1.110125e+02
|
||||
Total O = 5.550634e+01
|
||||
|
||||
---------------------------------Redox couples---------------------------------
|
||||
|
||||
Redox couple pe Eh (volts)
|
||||
|
||||
N(-3)/N(5) 9.2667 0.5482
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005 0.00
|
||||
OH- 3.236e-10 3.201e-10 -9.490 -9.495 -0.005 -4.13
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||
C(4) 1.091e-05
|
||||
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
|
||||
HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.66
|
||||
CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65
|
||||
MgHCO3+ 3.023e-12 2.990e-12 -11.520 -11.524 -0.005 5.46
|
||||
(CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87
|
||||
NaHCO3 5.163e-13 5.163e-13 -12.287 -12.287 0.000 1.80
|
||||
CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -5.36
|
||||
CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60
|
||||
MgCO3 3.617e-16 3.617e-16 -15.442 -15.442 0.000 -17.09
|
||||
NaCO3- 2.563e-17 2.535e-17 -16.591 -16.596 -0.005 -1.05
|
||||
Ca 9.581e-06
|
||||
Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22
|
||||
CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50
|
||||
CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65
|
||||
CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0)
|
||||
CaOH+ 4.856e-14 4.804e-14 -13.314 -13.318 -0.005 (0)
|
||||
CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60
|
||||
Cl 6.657e-06
|
||||
Cl- 6.657e-06 6.584e-06 -5.177 -5.181 -0.005 18.05
|
||||
H(0) 1.416e-20
|
||||
H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 28.61
|
||||
K 9.207e-07
|
||||
K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005 8.99
|
||||
KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 34.08
|
||||
Mg 1.769e-06
|
||||
Mg+2 1.764e-06 1.689e-06 -5.754 -5.772 -0.019 -21.90
|
||||
MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84
|
||||
MgHCO3+ 3.023e-12 2.990e-12 -11.520 -11.524 -0.005 5.46
|
||||
MgOH+ 1.960e-13 1.939e-13 -12.708 -12.712 -0.005 (0)
|
||||
MgCO3 3.617e-16 3.617e-16 -15.442 -15.442 0.000 -17.09
|
||||
N(-3) 1.485e-05
|
||||
NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.94
|
||||
NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 37.59
|
||||
NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42
|
||||
N(5) 1.692e-05
|
||||
NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47
|
||||
Na 6.133e-06
|
||||
Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.51
|
||||
NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 13.56
|
||||
NaHCO3 5.163e-13 5.163e-13 -12.287 -12.287 0.000 1.80
|
||||
NaCO3- 2.563e-17 2.535e-17 -16.591 -16.596 -0.005 -1.05
|
||||
NaOH 1.942e-25 1.942e-25 -24.712 -24.712 0.000 (0)
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40
|
||||
S(6) 1.353e-05
|
||||
SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.43
|
||||
HSO4- 4.007e-08 3.963e-08 -7.397 -7.402 -0.005 40.26
|
||||
CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50
|
||||
MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84
|
||||
NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 37.59
|
||||
NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 13.56
|
||||
KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 34.08
|
||||
CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0)
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
Anhydrite -5.65 -9.93 -4.28 CaSO4
|
||||
Aragonite -9.35 -17.69 -8.34 CaCO3
|
||||
Calcite -9.21 -17.69 -8.48 CaCO3
|
||||
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
|
||||
Dolomite -19.02 -36.11 -17.09 CaMg(CO3)2
|
||||
Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O
|
||||
H2(g) -17.05 -20.15 -3.10 H2
|
||||
H2O(g) -1.50 -0.00 1.50 H2O
|
||||
Halite -11.97 -10.40 1.57 NaCl
|
||||
NH3(g) -11.37 -9.58 1.80 NH3
|
||||
O2(g) -49.19 -52.08 -2.89 O2
|
||||
Sylvite -12.12 -11.22 0.90 KCl
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using solution 1. Precipitation from Central Oklahoma
|
||||
Using reaction 1.
|
||||
|
||||
Reaction 1.
|
||||
|
||||
5.273e+01 moles of the following reaction have been added:
|
||||
|
||||
Relative
|
||||
Reactant moles
|
||||
|
||||
H2O -1.00000
|
||||
|
||||
Relative
|
||||
Element moles
|
||||
H -2.00000
|
||||
O -1.00000
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 2.182e-04 1.091e-05
|
||||
Ca 1.916e-04 9.581e-06
|
||||
Cl 1.331e-04 6.657e-06
|
||||
K 1.841e-05 9.207e-07
|
||||
Mg 3.536e-05 1.769e-06
|
||||
N 6.352e-04 3.177e-05
|
||||
Na 1.226e-04 6.133e-06
|
||||
S 2.706e-04 1.353e-05
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 3.148 Charge balance
|
||||
pe = 16.529 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 25°C) = 345
|
||||
Density (g/cm³) = 0.99709
|
||||
Volume (L) = 0.05017
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.531e-03
|
||||
Mass of water (kg) = 5.002e-02
|
||||
Total alkalinity (eq/kg) = -7.555e-04
|
||||
Total CO2 (mol/kg) = 2.182e-04
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = 2.581e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28
|
||||
Iterations = 32
|
||||
Total H = 5.552525e+00
|
||||
Total O = 2.776344e+00
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00
|
||||
OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46
|
||||
C(4) 2.182e-04
|
||||
CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43
|
||||
HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.69
|
||||
(CO2)2 8.730e-10 8.733e-10 -9.059 -9.059 0.000 68.87
|
||||
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68
|
||||
MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48
|
||||
NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80
|
||||
CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -5.24
|
||||
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
|
||||
MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09
|
||||
NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02
|
||||
Ca 1.916e-04
|
||||
Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12
|
||||
CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50
|
||||
CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0)
|
||||
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68
|
||||
CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0)
|
||||
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
|
||||
Cl 1.331e-04
|
||||
Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61
|
||||
K 1.841e-05
|
||||
K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.02
|
||||
KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11
|
||||
Mg 3.536e-05
|
||||
Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80
|
||||
MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84
|
||||
MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48
|
||||
MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0)
|
||||
MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97
|
||||
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62
|
||||
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42
|
||||
N(0) 4.751e-04
|
||||
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29
|
||||
N(3) 2.623e-15
|
||||
NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 24.97
|
||||
N(5) 1.601e-04
|
||||
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50
|
||||
Na 1.226e-04
|
||||
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47
|
||||
NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80
|
||||
NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80
|
||||
NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02
|
||||
NaOH 1.670e-25 1.670e-25 -24.777 -24.777 0.000 (0)
|
||||
O(0) 8.552e-08
|
||||
O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40
|
||||
S(-2) 0.000e+00
|
||||
H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 37.16
|
||||
HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61
|
||||
S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0)
|
||||
S(6) 2.706e-04
|
||||
SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 14.54
|
||||
HSO4- 1.507e-05 1.442e-05 -4.822 -4.841 -0.019 40.28
|
||||
CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50
|
||||
MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84
|
||||
NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80
|
||||
CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0)
|
||||
KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11
|
||||
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
Anhydrite -3.21 -7.49 -4.28 CaSO4
|
||||
Aragonite -9.52 -17.85 -8.34 CaCO3
|
||||
Calcite -9.37 -17.85 -8.48 CaCO3
|
||||
CH4(g) -133.89 -136.69 -2.80 CH4
|
||||
CO2(g) -2.19 -3.66 -1.47 CO2
|
||||
Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2
|
||||
Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O
|
||||
H2(g) -39.40 -42.51 -3.10 H2
|
||||
H2O(g) -1.50 -0.00 1.50 H2O
|
||||
H2S(g) -125.76 -133.75 -7.99 H2S
|
||||
Halite -9.40 -7.83 1.57 NaCl
|
||||
N2(g) -0.45 -3.62 -3.18 N2
|
||||
NH3(g) -56.35 -54.55 1.80 NH3
|
||||
O2(g) -4.48 -7.37 -2.89 O2
|
||||
Sulfur -92.33 -87.45 4.88 S
|
||||
Sylvite -9.55 -8.65 0.90 KCl
|
||||
|
||||
**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.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 4b.--Factor of 20 more solution
|
||||
MIX
|
||||
2 20.
|
||||
SAVE solution 3
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 4b.--Factor of 20 more solution
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using mix 1.
|
||||
|
||||
Mixture 1.
|
||||
|
||||
2.000e+01 Solution 2 Solution after simulation 1.
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 2.182e-04 2.183e-04
|
||||
Ca 1.916e-04 1.916e-04
|
||||
Cl 1.331e-04 1.331e-04
|
||||
K 1.841e-05 1.841e-05
|
||||
Mg 3.536e-05 3.537e-05
|
||||
N 6.352e-04 6.354e-04
|
||||
Na 1.226e-04 1.227e-04
|
||||
S 2.706e-04 2.707e-04
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 3.148 Charge balance
|
||||
pe = 16.529 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 25°C) = 345
|
||||
Density (g/cm³) = 0.99709
|
||||
Volume (L) = 1.00332
|
||||
Activity of water = 1.000
|
||||
Ionic strength (mol/kgw) = 1.531e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = -7.555e-04
|
||||
Total CO2 (mol/kg) = 2.182e-04
|
||||
Temperature (°C) = 25.00
|
||||
Electrical balance (eq) = 5.162e-04
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28
|
||||
Iterations = 0
|
||||
Total H = 1.110505e+02
|
||||
Total O = 5.552687e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00
|
||||
OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46
|
||||
C(4) 2.182e-04
|
||||
CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43
|
||||
HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.69
|
||||
(CO2)2 8.730e-10 8.733e-10 -9.059 -9.059 0.000 68.87
|
||||
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68
|
||||
MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48
|
||||
NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80
|
||||
CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -5.24
|
||||
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
|
||||
MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09
|
||||
NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02
|
||||
Ca 1.916e-04
|
||||
Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12
|
||||
CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50
|
||||
CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0)
|
||||
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68
|
||||
CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0)
|
||||
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
|
||||
Cl 1.331e-04
|
||||
Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61
|
||||
K 1.841e-05
|
||||
K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.02
|
||||
KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11
|
||||
Mg 3.536e-05
|
||||
Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80
|
||||
MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84
|
||||
MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48
|
||||
MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0)
|
||||
MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97
|
||||
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62
|
||||
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42
|
||||
N(0) 4.751e-04
|
||||
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29
|
||||
N(3) 2.623e-15
|
||||
NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 24.97
|
||||
N(5) 1.601e-04
|
||||
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50
|
||||
Na 1.226e-04
|
||||
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47
|
||||
NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80
|
||||
NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80
|
||||
NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02
|
||||
NaOH 1.670e-25 1.670e-25 -24.777 -24.777 0.000 (0)
|
||||
O(0) 8.552e-08
|
||||
O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40
|
||||
S(-2) 0.000e+00
|
||||
H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 37.16
|
||||
HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61
|
||||
S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0)
|
||||
S(6) 2.706e-04
|
||||
SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 14.54
|
||||
HSO4- 1.507e-05 1.442e-05 -4.822 -4.841 -0.019 40.28
|
||||
CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50
|
||||
MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84
|
||||
NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80
|
||||
CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0)
|
||||
KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11
|
||||
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 1 atm)
|
||||
|
||||
Anhydrite -3.21 -7.49 -4.28 CaSO4
|
||||
Aragonite -9.52 -17.85 -8.34 CaCO3
|
||||
Calcite -9.37 -17.85 -8.48 CaCO3
|
||||
CH4(g) -133.89 -136.69 -2.80 CH4
|
||||
CO2(g) -2.19 -3.66 -1.47 CO2
|
||||
Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2
|
||||
Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O
|
||||
H2(g) -39.40 -42.51 -3.10 H2
|
||||
H2O(g) -1.50 -0.00 1.50 H2O
|
||||
H2S(g) -125.76 -133.75 -7.99 H2S
|
||||
Halite -9.40 -7.83 1.57 NaCl
|
||||
N2(g) -0.45 -3.62 -3.18 N2
|
||||
NH3(g) -56.35 -54.55 1.80 NH3
|
||||
O2(g) -4.48 -7.37 -2.89 O2
|
||||
Sulfur -92.33 -87.45 4.88 S
|
||||
Sylvite -9.55 -8.65 0.90 KCl
|
||||
|
||||
**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.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.015 Seconds.
|
||||
-------------------------------
|
||||
|
||||
33
phreeqc3-examples/ex5
Normal file
33
phreeqc3-examples/ex5
Normal file
@ -0,0 +1,33 @@
|
||||
TITLE Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite.
|
||||
SOLUTION 1 PURE WATER
|
||||
pH 7.0
|
||||
temp 25.0
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Pyrite 0.0
|
||||
Goethite 0.0
|
||||
Calcite 0.0
|
||||
CO2(g) -3.5
|
||||
Gypsum 0.0 0.0
|
||||
REACTION 1
|
||||
O2 1.0
|
||||
NaCl 0.5
|
||||
0.0 0.001 0.005 0.01 0.03 0.05
|
||||
SELECTED_OUTPUT
|
||||
-file ex5.sel
|
||||
-total Cl
|
||||
-si Gypsum
|
||||
-equilibrium_phases pyrite goethite calcite CO2(g) gypsum
|
||||
USER_GRAPH Example 5
|
||||
-headings Pyrite Goethite Calcite CO2(g) Gypsum SI_Gypsum
|
||||
-chart_title "Pyrite Oxidation"
|
||||
-axis_titles "O2 added, in millimoles" "Millimoles dissolved" \
|
||||
"Saturation index"
|
||||
10 x = RXN * 1e3
|
||||
20 PLOT_XY x, 1e3 * (10 - EQUI("Pyrite")), symbol = Plus
|
||||
30 PLOT_XY x, 1e3 * (10 - EQUI("Goethite")), symbol = Plus
|
||||
40 PLOT_XY x, 1e3 * (10 - EQUI("Calcite")), symbol = Plus
|
||||
50 PLOT_XY x, 1e3 * (10 - EQUI("CO2(g)")), symbol = Plus
|
||||
60 PLOT_XY x, 1e3 * (-EQUI("Gypsum")), symbol = Plus, color = Magenta
|
||||
70 PLOT_XY x, SI("Gypsum"), y-axis = 2, line_width = 2, symbol = Circle, \
|
||||
symbol_size = 8, color = Magenta
|
||||
END
|
||||
1182
phreeqc3-examples/ex5.out
Normal file
1182
phreeqc3-examples/ex5.out
Normal file
File diff suppressed because it is too large
Load Diff
8
phreeqc3-examples/ex5.sel
Normal file
8
phreeqc3-examples/ex5.sel
Normal file
@ -0,0 +1,8 @@
|
||||
sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum
|
||||
1 i_soln 1 -99 -99 -99 7 4 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990
|
||||
1 react 1 -99 0 1 8.27921 -4.94286 0.0000e+00 1.0000e+01 -3.1438e-08 1.0000e+01 1.0965e-08 9.9995e+00 -4.9338e-04 9.9995e+00 -4.8692e-04 0.0000e+00 0.0000e+00 -6.1255
|
||||
1 react 1 -99 0 2 8.17031 -4.28563 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2691e-04 1.0000e+01 1.4255e-04 0.0000e+00 0.0000e+00 -2.0131
|
||||
1 react 1 -99 0 3 7.97957 -3.96643 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9360e-03 1.0002e+01 2.3965e-03 0.0000e+00 0.0000e+00 -1.0500
|
||||
1 react 1 -99 0 4 7.8808 -3.81211 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5579e-03 1.0005e+01 5.1069e-03 0.0000e+00 0.0000e+00 -0.6338
|
||||
1 react 1 -99 0 5 7.72516 -3.57332 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6174e-02 1.0016e+01 1.5823e-02 0.0000e+00 0.0000e+00 -0.0118
|
||||
1 react 1 -99 0 6 7.71974 -3.5662 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6842e-02 1.0026e+01 2.6489e-02 9.5906e-03 9.5906e-03 0.0000
|
||||
213
phreeqc3-examples/ex6
Normal file
213
phreeqc3-examples/ex6
Normal file
@ -0,0 +1,213 @@
|
||||
TITLE Simulation 6A.--React to phase boundaries.
|
||||
SOLUTION 1 PURE WATER
|
||||
pH 7.0 charge
|
||||
temp 25.0
|
||||
PHASES
|
||||
Gibbsite
|
||||
Al(OH)3 + 3 H+ = Al+3 + 3 H2O
|
||||
log_k 8.049
|
||||
delta_h -22.792 kcal
|
||||
Kaolinite
|
||||
Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
|
||||
log_k 5.708
|
||||
delta_h -35.306 kcal
|
||||
K-mica
|
||||
KAl3Si3O10(OH)2 + 10 H+ = 3 Al+3 + 3 H4SiO4 + K+
|
||||
log_k 12.970
|
||||
delta_h -59.377 kcal
|
||||
K-feldspar
|
||||
KAlSi3O8 + 4 H2O + 4 H+ = Al+3 + 3 H4SiO4 + K+
|
||||
log_k 0.875
|
||||
delta_h -12.467 kcal
|
||||
SELECTED_OUTPUT
|
||||
-file ex6A-B.sel
|
||||
-activities K+ H+ H4SiO4
|
||||
-si Gibbsite Kaolinite K-mica K-feldspar
|
||||
-equilibrium Gibbsite Kaolinite K-mica K-feldspar
|
||||
END
|
||||
TITLE Simulation 6A1.--Find amount of K-feldspar dissolved to
|
||||
reach gibbsite saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 KAlSi3O8 10.0
|
||||
Kaolinite 0.0 0.0
|
||||
K-mica 0.0 0.0
|
||||
K-feldspar 0.0 0.0
|
||||
USER_GRAPH 1 Simulation 6
|
||||
-headings 6A--Intersections
|
||||
-chart_title "K-Feldspar Reaction Path"
|
||||
-axis_titles "Log[H4SiO4]" "Log([K+] / [H+])"
|
||||
-axis_scale x_axis -8.0 0.0 1 1
|
||||
-axis_scale y_axis -1.0 8.0 1 1
|
||||
10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Red, line_w = 0, \
|
||||
symbol = Circle, symbol_size = 10
|
||||
END
|
||||
TITLE Simulation 6A2.--Find amount of K-feldspar dissolved to
|
||||
reach kaolinite saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 0.0
|
||||
Kaolinite 0.0 KAlSi3O8 10.0
|
||||
K-mica 0.0 0.0
|
||||
K-feldspar 0.0 0.0
|
||||
END
|
||||
TITLE Simulation 6A3.--Find amount of K-feldspar dissolved to
|
||||
reach K-mica saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 0.0
|
||||
Kaolinite 0.0 0.0
|
||||
K-mica 0.0 KAlSi3O8 10.0
|
||||
K-feldspar 0.0 0.0
|
||||
END
|
||||
TITLE Simulation 6A4.--Find amount of K-feldspar dissolved to
|
||||
reach K-feldspar saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 0.0
|
||||
Kaolinite 0.0 0.0
|
||||
K-mica 0.0 0.0
|
||||
K-feldspar 0.0 KAlSi3O8 10.0
|
||||
END
|
||||
TITLE Simulation 6A5.--Find point with kaolinite present,
|
||||
but no gibbsite.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 KAlSi3O8 10.0
|
||||
Kaolinite 0.0 1.0
|
||||
END
|
||||
TITLE Simulation 6A6.--Find point with K-mica present,
|
||||
but no kaolinite
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Kaolinite 0.0 KAlSi3O8 10.0
|
||||
K-mica 0.0 1.0
|
||||
END
|
||||
TITLE Simulation 6B.--Path between phase boundaries.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Kaolinite 0.0 0.0
|
||||
Gibbsite 0.0 0.0
|
||||
K-mica 0.0 0.0
|
||||
K-feldspar 0.0 0.0
|
||||
REACTION 1
|
||||
K-feldspar 1.0
|
||||
0.04 0.08 0.16 0.32 0.64 1.0 2.0 4.0
|
||||
8.0 16.0 32.0 64.0 100 200 umol
|
||||
USER_GRAPH
|
||||
-headings 6B--Increments
|
||||
10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 0, \
|
||||
symbol = XCross, symbol_size = 7
|
||||
END
|
||||
TITLE Simulation 6C.--kinetic calculation
|
||||
SOLUTION 1
|
||||
-units mol/kgw
|
||||
Al 1.e-13
|
||||
K 1.e-13
|
||||
Si 3.e-13
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 0.0
|
||||
Kaolinite 0.0 0.0
|
||||
K-mica 0.0 0.0
|
||||
KINETICS 1
|
||||
K-feldspar
|
||||
# k0 * A/V = 1e-16 mol/cm2/s * (10% fsp, 0.1mm cubes) 136/cm = 136.e-13 mol/dm3/s
|
||||
-parms 1.36e-11
|
||||
-m0 2.16
|
||||
-m 1.94
|
||||
-step_divide 1e-6
|
||||
-steps 1e2 1e3 1e4 1e5 1e6 1e7 1e8
|
||||
# -steps 1e2 1e3 1e4 1e5 63240.0 64950.0 1347610.0 1010300.0 45242800.0
|
||||
INCREMENTAL_REACTIONS true
|
||||
RATES
|
||||
K-feldspar
|
||||
-start
|
||||
10 REM store the initial amount of K-feldspar
|
||||
20 IF EXISTS(1) = 0 THEN PUT(M, 1)
|
||||
30 REM calculate moles of reaction
|
||||
40 SR_kfld = SR("K-feldspar")
|
||||
50 moles = PARM(1) * (M/M0)^0.67 * (1 - SR_kfld) * TIME
|
||||
60 REM The following is for printout of phase transitions
|
||||
80 REM Start Gibbsite
|
||||
90 if ABS(SI("Gibbsite")) > 1e-3 THEN GOTO 150
|
||||
100 i = 2
|
||||
110 GOSUB 1500
|
||||
150 REM Start Gibbsite -> Kaolinite
|
||||
160 if ABS(SI("Kaolinite")) > 1e-3 THEN GOTO 200
|
||||
170 i = 3
|
||||
180 GOSUB 1500
|
||||
200 REM End Gibbsite -> Kaolinite
|
||||
210 if ABS(SI("Kaolinite")) > 1e-3 OR EQUI("Gibbsite") > 0 THEN GOTO 250
|
||||
220 i = 4
|
||||
230 GOSUB 1500
|
||||
250 REM Start Kaolinite -> K-mica
|
||||
260 if ABS(SI("K-mica")) > 1e-3 THEN GOTO 300
|
||||
270 i = 5
|
||||
280 GOSUB 1500
|
||||
300 REM End Kaolinite -> K-mica
|
||||
310 if ABS(SI("K-mica")) > 1e-3 OR EQUI("Kaolinite") > 0 THEN GOTO 350
|
||||
320 i = 6
|
||||
330 GOSUB 1500
|
||||
350 REM Start K-mica -> K-feldspar
|
||||
360 if ABS(SI("K-feldspar")) > 1e-3 THEN GOTO 1000
|
||||
370 i = 7
|
||||
380 GOSUB 1500
|
||||
1000 SAVE moles
|
||||
1010 END
|
||||
1500 REM subroutine to store data
|
||||
1510 if GET(i) >= M THEN RETURN
|
||||
1520 PUT(M, i)
|
||||
1530 PUT(TOTAL_TIME, i, 1)
|
||||
1540 PUT(LA("K+")-LA("H+"), i, 2)
|
||||
1550 PUT(LA("H4SiO4"), i, 3)
|
||||
1560 RETURN
|
||||
-end
|
||||
USER_PRINT
|
||||
10 DATA "A: Gibbsite ", "B: Gibbsite -> Kaolinite ", \
|
||||
"C: Gibbsite -> Kaolinite ", "D: Kaolinite -> K-mica ", \
|
||||
"E: Kaolinite -> K-mica ", "F: K-mica -> K-feldspar"
|
||||
20 PRINT \
|
||||
" Transition Time K-feldspar LA(K/H) LA(H4SiO4)"
|
||||
30 PRINT " transfer"
|
||||
40 PRINT " (umoles)"
|
||||
50 FOR i = 2 TO 7
|
||||
60 READ s$
|
||||
70 IF EXISTS(i) THEN PRINT s$, GET(i,1), (GET(1) - GET(i))*1e6, GET(i,2), GET(i,3)
|
||||
80 NEXT i
|
||||
SELECTED_OUTPUT
|
||||
-file ex6C.sel
|
||||
-reset false
|
||||
USER_PUNCH
|
||||
-headings pH+log[K] log[H4SiO4]
|
||||
10 PUNCH LA("K+")-LA("H+") LA("H4SiO4")
|
||||
USER_GRAPH
|
||||
-headings 6C--Kinetics
|
||||
10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 2, symbol = None
|
||||
END
|
||||
PRINT; -user_print false
|
||||
# --Plot the phase boundaries with USER_GRAPH..
|
||||
PHASES
|
||||
K_H; KH = K+ - H+; -no_check
|
||||
USER_GRAPH
|
||||
-initial_solutions true
|
||||
10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None
|
||||
SOLUTION 1
|
||||
pH 11; K 1 K_H 8; Al 1 Gibbsite; Si 1 K-mica
|
||||
SOLUTION 2
|
||||
pH 7; K 1 K-mica; Al 1 Gibbsite; Si 1 Kaolinite
|
||||
SOLUTION 3
|
||||
pH 7; K 1 K-mica; Al 1 K-feldspar; Si 1 Kaolinite
|
||||
SOLUTION 4
|
||||
pH 7; K 1 K_H -1; Al 1 Kaolinite; Si 1 K-feldspar
|
||||
END
|
||||
USER_GRAPH
|
||||
10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None
|
||||
SOLUTION 1
|
||||
pH 11; K 1 K_H 8; Al 1 K-feldspar; Si 1 K-mica
|
||||
SOLUTION 2
|
||||
pH 7; K 1 K-mica; Al 1 K-feldspar; Si 1 Kaolinite
|
||||
SOLUTION 3
|
||||
pH 7; K 1 K-mica; Al 1 Gibbsite; Si 1 Kaolinite
|
||||
SOLUTION 4
|
||||
pH 7; K 1 K_H -1; Al 1 Gibbsite; Si 1 Kaolinite
|
||||
END
|
||||
3888
phreeqc3-examples/ex6.out
Normal file
3888
phreeqc3-examples/ex6.out
Normal file
File diff suppressed because it is too large
Load Diff
22
phreeqc3-examples/ex6A-B.sel
Normal file
22
phreeqc3-examples/ex6A-B.sel
Normal file
@ -0,0 +1,22 @@
|
||||
sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar
|
||||
1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+03 -6.9974e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990
|
||||
2 react 1 -99 0 1 7.00369 10.3679 -7.5756e+00 -7.0037e+00 -7.0990e+00 1.0000e+01 -2.6579e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8080 -10.6919 -14.6949
|
||||
3 react 1 -99 0 1 8.20884 9.16277 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8618 -5.8648
|
||||
4 react 1 -99 0 1 9.10706 8.26451 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 0.0000 0.0000 -2.5429
|
||||
5 react 1 -99 0 1 9.38811 7.98324 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 0.0000 0.0000
|
||||
6 react 1 -99 0 1 8.35063 9.021 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806
|
||||
7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+00 -9.0683e+00 -4.2503e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2815e-05 1.0000e+00 1.0830e-05 0.0000e+00 0.0000e+00 -0.9448 0.0000 0.0000 -2.1135
|
||||
8 react 1 -99 0 1 7.02917 -1.25493 -7.3981e+00 -7.0292e+00 -6.9215e+00 1.1996e-08 1.1996e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9565 -13.9595
|
||||
8 react 1 -99 0 2 7.10321 11.4626 -7.0971e+00 -7.1032e+00 -6.6206e+00 4.7312e-08 4.7312e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6787 -12.6817
|
||||
8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+00 -7.2381e+00 -6.3199e+00 1.1631e-07 1.1631e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3406 -11.3436
|
||||
8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+00 -7.4479e+00 -6.0195e+00 2.5047e-07 2.5047e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6490 -5.9288 -9.9318
|
||||
8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4663 -8.4693
|
||||
8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+00 -7.8918e+00 -5.5278e+00 8.0972e-07 8.0972e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6657 -3.5152 -7.5182
|
||||
8 react 1 -99 0 7 8.17443 9.60703 -5.6997e+00 -8.1744e+00 -5.2313e+00 1.6364e-06 1.6364e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0727 -2.0422 -6.0452
|
||||
8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+00 -8.4804e+00 -5.0859e+00 0.0000e+00 0.0000e+00 1.7143e-06 1.7143e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1091 0.0000 -1.3266 -5.1114
|
||||
8 react 1 -99 0 9 8.77515 8.98491 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 -0.0000 -0.7312 -3.9771
|
||||
8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 -0.0000 -0.1746 -2.8896
|
||||
8 react 1 -99 0 11 9.07064 8.46951 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 0.0000 -0.0000 -2.1358
|
||||
8 react 1 -99 0 12 9.22303 8.39578 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 -0.0000 -1.2950
|
||||
8 react 1 -99 0 13 9.30283 -3.51487 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 0.0000 -0.7610
|
||||
8 react 1 -99 0 14 9.38811 8.43828 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 -0.0000 -0.0000
|
||||
17
phreeqc3-examples/ex6C.sel
Normal file
17
phreeqc3-examples/ex6C.sel
Normal file
@ -0,0 +1,17 @@
|
||||
pH+log[K] log[H4SiO4]
|
||||
-6.0002e+00 -1.2524e+01
|
||||
-1.8975e+00 -8.4212e+00
|
||||
-8.5318e-01 -7.3798e+00
|
||||
3.5642e-01 -6.3763e+00
|
||||
2.1790e+00 -5.3817e+00
|
||||
4.1326e+00 -4.6001e+00
|
||||
5.2599e+00 -3.7183e+00
|
||||
5.4872e+00 -3.5533e+00
|
||||
8.0000e+00 -6.3924e+00
|
||||
4.4080e+00 -5.1950e+00
|
||||
4.4080e+00 -3.1935e+00
|
||||
-1.0000e+00 -4.9484e-01
|
||||
8.0000e+00 -4.3909e+00
|
||||
4.4080e+00 -3.1935e+00
|
||||
4.4080e+00 -5.1950e+00
|
||||
-1.0000e+00 -5.1950e+00
|
||||
115
phreeqc3-examples/ex7
Normal file
115
phreeqc3-examples/ex7
Normal file
@ -0,0 +1,115 @@
|
||||
TITLE Example 7.--Organic decomposition with fixed-pressure and
|
||||
fixed-volume gas phases
|
||||
SOLUTION_MASTER_SPECIES
|
||||
N(-3) NH4+ 0.0 N
|
||||
SOLUTION_SPECIES
|
||||
NH4+ = NH3 + H+
|
||||
log_k -9.252
|
||||
delta_h 12.48 kcal
|
||||
-analytic 0.6322 -0.001225 -2835.76
|
||||
|
||||
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
|
||||
log_k 119.077
|
||||
delta_h -187.055 kcal
|
||||
-gamma 2.5000 0.0000
|
||||
PHASES
|
||||
NH3(g)
|
||||
NH3 = NH3
|
||||
log_k 1.770
|
||||
delta_h -8.170 kcal
|
||||
SOLUTION 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Calcite
|
||||
CO2(g) -1.5
|
||||
SAVE solution 1
|
||||
SELECTED_OUTPUT
|
||||
-reset false
|
||||
-file ex7.sel
|
||||
-simulation true
|
||||
-state true
|
||||
-reaction true
|
||||
-si CO2(g) CH4(g) N2(g) NH3(g)
|
||||
-gas CO2(g) CH4(g) N2(g) NH3(g)
|
||||
END
|
||||
# Simulation 2: Decomposition of organic matter, CH2O(NH3).07,
|
||||
# at fixed pressure of 1.1 atm
|
||||
USE solution 1
|
||||
GAS_PHASE 1 Fixed-pressure gas phase
|
||||
-fixed_pressure
|
||||
-pressure 1.1
|
||||
CO2(g) 0.0
|
||||
CH4(g) 0.0
|
||||
N2(g) 0.0
|
||||
H2O(g) 0.0
|
||||
REACTION 1
|
||||
CH2O(NH3)0.07 1.0
|
||||
1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol
|
||||
USER_GRAPH 1 Example 7
|
||||
-headings Fixed_Pressure: CH4 CO2 N2 H2O #Volume
|
||||
-chart_title "Gas Composition"
|
||||
-axis_titles "Organic matter reacted, in millimoles" \
|
||||
"Log(Partial pressure, in atmospheres)" "Volume, in liters"
|
||||
-axis_scale x_axis 1 1e3 auto auto log
|
||||
-axis_scale y_axis -5.0 1.0 1 1
|
||||
-connect_simulations false
|
||||
-start
|
||||
10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100
|
||||
20 mM_OM = RXN * 1e3
|
||||
30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0
|
||||
40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross
|
||||
50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross
|
||||
60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross
|
||||
70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross
|
||||
100 REM end of program
|
||||
-end
|
||||
USER_GRAPH 2 Example 7
|
||||
-headings Fixed_P:...Pressure Fixed_P:...Volume
|
||||
-chart_title \
|
||||
"Total Gas Pressure and Volume"
|
||||
-axis_titles "Organic matter reacted, in millimoles" \
|
||||
"Log(Pressure, in atmospheres)" "Volume, in liters"
|
||||
-axis_scale x_axis 1 1e3 auto auto log
|
||||
-axis_scale y_axis -5.0 1.0 1 1
|
||||
-axis_scale y2_axis 1e-3 1e5 auto auto log
|
||||
-connect_simulations false
|
||||
-start
|
||||
10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100
|
||||
20 mM_OM = RXN * 1e3
|
||||
30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)"))
|
||||
40 vol = moles * 0.08207 * TK / 1.1
|
||||
50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross
|
||||
60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2
|
||||
100 REM end of program
|
||||
-end
|
||||
END
|
||||
# Simulation 3: Decomposition of organic matter, CH2O(NH3).07,
|
||||
# at fixed volume of 23.19 L
|
||||
USE solution 1
|
||||
USE reaction 1
|
||||
GAS_PHASE 1 Fixed volume gas phase
|
||||
-fixed_volume
|
||||
-volume 23.19
|
||||
CO2(g) 0.0
|
||||
CH4(g) 0.0
|
||||
N2(g) 0.0
|
||||
H2O(g) 0.0
|
||||
-equilibrate 1
|
||||
USER_GRAPH 1
|
||||
-headings Fixed_Volume: CH4 CO2 N2 H2O
|
||||
-start
|
||||
10 mM_OM = RXN * 1e3
|
||||
20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = Circle
|
||||
40 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = Circle
|
||||
50 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = Circle
|
||||
60 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = Circle, symbol_size = 5
|
||||
-end
|
||||
USER_GRAPH 2
|
||||
-headings Fixed_V:...Pressure Fixed_V:...Volume
|
||||
-start
|
||||
10 mM_OM = RXN * 1e3
|
||||
20 tot_p = SR("CH4(g)") + SR("CO2(g)") + SR("N2(g)") + SR("H2O(g)")
|
||||
30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle
|
||||
40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2
|
||||
-end
|
||||
END
|
||||
3158
phreeqc3-examples/ex7.out
Normal file
3158
phreeqc3-examples/ex7.out
Normal file
File diff suppressed because it is too large
Load Diff
28
phreeqc3-examples/ex7.sel
Normal file
28
phreeqc3-examples/ex7.sel
Normal file
@ -0,0 +1,28 @@
|
||||
sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g)
|
||||
1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
1 react -99 -1.5001 -21.5495 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
2 react 1.0000e-03 -1.3543 -0.4983 -3.9804 -8.3808 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
2 react 2.0000e-03 -1.2453 -0.1973 -3.7280 -8.1826 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
2 react 3.0000e-03 -1.1581 -0.0212 -3.6048 -8.0877 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
2 react 4.0000e-03 -1.0912 -0.0069 -3.4390 -8.0245 1.1000e+00 5.0204e-04 1.1135e-02 3.7205e-05 4.5026e-04 1.6609e-07 0.0000e+00
|
||||
2 react 8.0000e-03 -0.9096 -0.0263 -3.0144 -7.8876 1.1000e+00 2.9375e-03 6.5147e-02 3.3072e-04 2.5199e-03 2.5831e-06 0.0000e+00
|
||||
2 react 1.6000e-02 -0.7175 -0.0600 -2.5773 -7.7537 1.1000e+00 8.3727e-03 1.8565e-01 1.4671e-03 6.6450e-03 2.0140e-05 0.0000e+00
|
||||
2 react 3.2000e-02 -0.5497 -0.1105 -2.1264 -7.6102 1.1000e+00 2.1074e-02 4.6715e-01 5.4354e-03 1.4890e-02 1.4316e-04 0.0000e+00
|
||||
2 react 6.4000e-02 -0.4347 -0.1674 -1.7740 -7.4984 1.1000e+00 5.0854e-02 1.1270e+00 1.7094e-02 3.1521e-02 7.7760e-04 0.0000e+00
|
||||
2 react 1.2500e-01 -0.3738 -0.2103 -1.5956 -7.4482 1.1000e+00 1.1310e-01 2.5060e+00 4.3740e-02 6.3498e-02 2.6073e-03 0.0000e+00
|
||||
2 react 2.5000e-01 -0.3427 -0.2371 -1.5130 -7.4286 1.1000e+00 2.4479e-01 5.4234e+00 1.0170e-01 1.2922e-01 6.8256e-03 0.0000e+00
|
||||
2 react 5.0000e-01 -0.3277 -0.2513 -1.4759 -7.4210 1.1000e+00 5.1045e-01 1.1309e+01 2.1951e-01 2.6076e-01 1.5502e-02 0.0000e+00
|
||||
2 react 1.0000e+00 -0.3204 -0.2586 -1.4585 -7.4178 1.1000e+00 1.0429e+00 2.3104e+01 4.5607e-01 5.2387e-01 3.2966e-02 0.0000e+00
|
||||
3 i_gas -99 -1.5001 -21.5495 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
3 react 1.0000e-03 -1.4939 -3.2574 -4.4528 -9.5993 6.4111e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3422e-05 0.0000e+00
|
||||
3 react 2.0000e-03 -1.4874 -2.9563 -4.1503 -9.3376 6.5179e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7073e-05 0.0000e+00
|
||||
3 react 3.0000e-03 -1.4811 -2.7802 -3.9735 -9.1855 6.6249e-02 6.2829e-02 2.3190e+01 3.1336e-02 1.5730e-03 1.0078e-04 0.0000e+00
|
||||
3 react 4.0000e-03 -1.4748 -2.6552 -3.8480 -9.0783 6.7318e-02 6.3843e-02 2.3190e+01 3.1792e-02 2.0975e-03 1.3452e-04 0.0000e+00
|
||||
3 react 8.0000e-03 -1.4506 -2.3542 -3.5461 -8.8235 7.1596e-02 6.7900e-02 2.3190e+01 3.3615e-02 4.1954e-03 2.6960e-04 0.0000e+00
|
||||
3 react 1.6000e-02 -1.4059 -2.0531 -3.2447 -8.5767 8.0152e-02 7.6015e-02 2.3190e+01 3.7262e-02 8.3911e-03 5.3973e-04 0.0000e+00
|
||||
3 react 3.2000e-02 -1.3283 -1.7522 -2.9439 -8.3425 9.7259e-02 9.2242e-02 2.3190e+01 4.4554e-02 1.6782e-02 1.0788e-03 0.0000e+00
|
||||
3 react 6.4000e-02 -1.2055 -1.4513 -2.6441 -8.1258 1.3145e-01 1.2468e-01 2.3190e+01 5.9134e-02 3.3559e-02 2.1518e-03 0.0000e+00
|
||||
3 react 1.2500e-01 -1.0385 -1.1608 -2.3556 -7.9353 1.9656e-01 1.8648e-01 2.3190e+01 8.6910e-02 6.5530e-02 4.1820e-03 0.0000e+00
|
||||
3 react 2.5000e-01 -0.8204 -0.8602 -2.0577 -7.7555 3.2979e-01 3.1301e-01 2.3190e+01 1.4379e-01 1.3102e-01 8.3071e-03 0.0000e+00
|
||||
3 react 5.0000e-01 -0.5684 -0.5600 -1.7598 -7.5884 5.9574e-01 5.6594e-01 2.3190e+01 2.5751e-01 2.6196e-01 1.6510e-02 0.0000e+00
|
||||
3 react 1.0000e+00 -0.2954 -0.2603 -1.4608 -7.4290 1.1262e+00 1.0719e+00 2.3190e+01 4.8500e-01 5.2384e-01 3.2919e-02 0.0000e+00
|
||||
104
phreeqc3-examples/ex8
Normal file
104
phreeqc3-examples/ex8
Normal file
@ -0,0 +1,104 @@
|
||||
TITLE Example 8.--Sorption of zinc on hydrous iron oxides.
|
||||
SURFACE_SPECIES
|
||||
Hfo_sOH + H+ = Hfo_sOH2+
|
||||
log_k 7.18
|
||||
Hfo_sOH = Hfo_sO- + H+
|
||||
log_k -8.82
|
||||
Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
|
||||
log_k 0.66
|
||||
Hfo_wOH + H+ = Hfo_wOH2+
|
||||
log_k 7.18
|
||||
Hfo_wOH = Hfo_wO- + H+
|
||||
log_k -8.82
|
||||
Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
|
||||
log_k -2.32
|
||||
SURFACE 1
|
||||
Hfo_sOH 5e-6 600. 0.09
|
||||
Hfo_wOH 2e-4
|
||||
# -donnan
|
||||
END
|
||||
SOLUTION 1
|
||||
-units mmol/kgw
|
||||
pH 8.0
|
||||
Zn 0.0001
|
||||
Na 100. charge
|
||||
N(5) 100.
|
||||
SELECTED_OUTPUT
|
||||
-file Zn1e_7
|
||||
-reset false
|
||||
USER_PUNCH
|
||||
10 FOR i = 5.0 to 8 STEP 0.25
|
||||
20 a$ = EOL$ + "USE solution 1" + CHR$(59) + " USE surface 1" + EOL$
|
||||
30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$
|
||||
40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$
|
||||
50 a$ = a$ + "END" + EOL$
|
||||
60 PUNCH a$
|
||||
70 NEXT i
|
||||
END
|
||||
SOLUTION 2
|
||||
-units mmol/kgw
|
||||
pH 8.0
|
||||
Zn 0.1
|
||||
Na 100. charge
|
||||
N(5) 100.
|
||||
SELECTED_OUTPUT
|
||||
-file Zn1e_4
|
||||
-reset false
|
||||
USER_PUNCH
|
||||
10 FOR i = 5 to 8 STEP 0.25
|
||||
20 a$ = EOL$ + "USE solution 2" + CHR$(59) + " USE surface 1" + EOL$
|
||||
30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$
|
||||
40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$
|
||||
50 a$ = a$ + "END" + EOL$
|
||||
60 PUNCH a$
|
||||
70 NEXT i
|
||||
END
|
||||
#
|
||||
# Model definitions
|
||||
#
|
||||
PHASES
|
||||
Fix_H+
|
||||
H+ = H+
|
||||
log_k 0.0
|
||||
END
|
||||
#
|
||||
# Zn = 1e-7
|
||||
SELECTED_OUTPUT
|
||||
-file ex8.sel
|
||||
-reset true
|
||||
-molalities Zn+2 Hfo_wOZn+ Hfo_sOZn+
|
||||
USER_PUNCH
|
||||
10
|
||||
USER_GRAPH 1 Example 8
|
||||
-headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance
|
||||
-chart_title "Total Zn = 1e-7 molal"
|
||||
-axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents"
|
||||
-axis_scale x_axis 5.0 8.0 1 0.25
|
||||
-axis_scale y_axis 1e-11 1e-6 1 1 log
|
||||
-axis_scale sy_axis -0.15 0 0.03
|
||||
-start
|
||||
10 GRAPH_X -LA("H+")
|
||||
20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+")
|
||||
30 GRAPH_SY CHARGE_BALANCE * 1e3
|
||||
-end
|
||||
INCLUDE$ Zn1e_7
|
||||
END
|
||||
USER_GRAPH 1
|
||||
-detach
|
||||
END
|
||||
#
|
||||
# Zn = 1e-4
|
||||
USER_GRAPH 2 Example 8
|
||||
-chart_title "Total Zn = 1e-4 molal"
|
||||
-headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance
|
||||
-axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents"
|
||||
-axis_scale x_axis 5.0 8.0 1 0.25
|
||||
-axis_scale y_axis 1e-8 1e-3 1 1 log
|
||||
-axis_scale sy_axis -0.15 0 0.03
|
||||
-start
|
||||
10 GRAPH_X -LA("H+")
|
||||
20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+")
|
||||
30 GRAPH_SY CHARGE_BALANCE * 1e3
|
||||
-end
|
||||
INCLUDE$ Zn1e_4
|
||||
END
|
||||
3937
phreeqc3-examples/ex8.out
Normal file
3937
phreeqc3-examples/ex8.out
Normal file
File diff suppressed because it is too large
Load Diff
27
phreeqc3-examples/ex8.sel
Normal file
27
phreeqc3-examples/ex8.sel
Normal file
@ -0,0 +1,27 @@
|
||||
sim state soln dist_x time step pH pe reaction temp Alk mu mass_H2O charge pct_err m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+
|
||||
5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-05 0.0999427 0.999998 -0.000112255 -0.0561601 9.9667e-08 1.3174e-11 3.1450e-10
|
||||
6 react 1 -99 0 1 5.25 14.8088 -99 25.000 -6.81073e-06 0.0999508 0.999998 -9.66739e-05 -0.0483609 9.9094e-08 3.6062e-11 8.6083e-10
|
||||
7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.8271e-06 0.0999584 0.999998 -8.21358e-05 -0.0410851 9.7570e-08 9.7072e-11 2.3165e-09
|
||||
8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.14703e-06 0.0999652 0.999999 -6.88825e-05 -0.0344533 9.3666e-08 2.5380e-10 6.0522e-09
|
||||
9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19828e-06 0.0999713 0.999999 -5.70006e-05 -0.0285086 8.4496e-08 6.2324e-10 1.4836e-08
|
||||
10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.57701e-07 0.0999766 0.999999 -4.64735e-05 -0.0232422 6.6729e-08 1.3432e-09 3.1864e-08
|
||||
11 react 1 -99 0 1 6.5 13.3803 -99 25.000 -3.41177e-07 0.0999813 0.999999 -3.7219e-05 -0.018613 4.2359e-08 2.3391e-09 5.5230e-08
|
||||
12 react 1 -99 0 1 6.75 13.0946 -99 25.000 -1.40904e-07 0.0999854 0.999999 -2.91148e-05 -0.0145595 2.1076e-08 3.2169e-09 7.5642e-08
|
||||
13 react 1 -99 0 1 7 12.8088 -99 25.000 1.13439e-08 0.0999891 1 -2.20135e-05 -0.011008 8.7607e-09 3.7285e-09 8.7461e-08
|
||||
14 react 1 -99 0 1 7.25 12.5231 -99 25.000 1.67438e-07 0.0999923 1 -1.57484e-05 -0.0078748 3.3044e-09 3.9562e-09 9.2704e-08
|
||||
15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-07 0.0999953 1 -1.01328e-05 -0.00506665 1.1918e-09 4.0447e-09 9.4738e-08
|
||||
16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-07 0.0999982 1 -4.96214e-06 -0.00248112 4.2167e-10 4.0771e-09 9.5483e-08
|
||||
17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-06 0.100001 1 -1.7871e-08 -8.9354e-06 1.4817e-10 4.0887e-09 9.5749e-08
|
||||
20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07
|
||||
21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-06 0.10005 0.999998 -9.68903e-05 -0.0484692 9.9221e-05 3.6026e-08 7.3398e-07
|
||||
22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-06 0.100056 0.999998 -8.25933e-05 -0.041314 9.8302e-05 9.7147e-08 1.5849e-06
|
||||
23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-06 0.100062 0.999999 -6.96993e-05 -0.034862 9.6949e-05 2.5852e-07 2.7639e-06
|
||||
24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82072e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06
|
||||
25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-07 0.100069 0.999999 -4.8109e-05 -0.0240603 9.3655e-05 1.7788e-06 4.4775e-06
|
||||
26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-07 0.100071 1 -3.95664e-05 -0.0197871 9.0590e-05 4.4736e-06 4.7812e-06
|
||||
27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-07 0.100068 1 -3.28749e-05 -0.0164401 8.4578e-05 1.0254e-05 4.9050e-06
|
||||
28 react 2 -99 0 1 7 12.8088 -99 25.000 4.7235e-07 0.10006 1 -2.81879e-05 -0.0140959 7.4599e-05 2.0021e-05 4.9534e-06
|
||||
29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.25371e-07 0.100049 1 -2.51184e-05 -0.0125608 6.1808e-05 3.2551e-05 4.9732e-06
|
||||
30 react 2 -99 0 1 7.5 12.2374 -99 25.000 1.63108e-06 0.100037 1 -2.28778e-05 -0.0114402 4.8410e-05 4.5580e-05 4.9823e-06
|
||||
31 react 2 -99 0 1 7.75 11.9514 -99 25.000 2.83165e-06 0.100026 1 -2.08025e-05 -0.0104023 3.5937e-05 5.7490e-05 4.9870e-06
|
||||
32 react 2 -99 0 1 8 11.666 -99 25.000 4.94809e-06 0.100017 1 -1.85413e-05 -0.00927139 2.5143e-05 6.7388e-05 4.9897e-06
|
||||
139
phreeqc3-examples/ex9
Normal file
139
phreeqc3-examples/ex9
Normal file
@ -0,0 +1,139 @@
|
||||
TITLE Example 9.--Kinetically controlled oxidation of ferrous
|
||||
iron. Decoupled valence states of iron.
|
||||
SOLUTION_MASTER_SPECIES
|
||||
Fe_di Fe_di+2 0.0 Fe_di 55.847
|
||||
Fe_tri Fe_tri+3 0.0 Fe_tri 55.847
|
||||
SOLUTION_SPECIES
|
||||
Fe_di+2 = Fe_di+2
|
||||
log_k 0.0
|
||||
Fe_tri+3 = Fe_tri+3
|
||||
log_k 0.0
|
||||
#
|
||||
# Fe+2 species
|
||||
#
|
||||
Fe_di+2 + H2O = Fe_diOH+ + H+
|
||||
log_k -9.5
|
||||
delta_h 13.20 kcal
|
||||
#
|
||||
#... and also other Fe+2 species
|
||||
#
|
||||
Fe_di+2 + Cl- = Fe_diCl+
|
||||
log_k 0.14
|
||||
Fe_di+2 + CO3-2 = Fe_diCO3
|
||||
log_k 4.38
|
||||
Fe_di+2 + HCO3- = Fe_diHCO3+
|
||||
log_k 2.0
|
||||
Fe_di+2 + SO4-2 = Fe_diSO4
|
||||
log_k 2.25
|
||||
delta_h 3.230 kcal
|
||||
Fe_di+2 + HSO4- = Fe_diHSO4+
|
||||
log_k 1.08
|
||||
Fe_di+2 + 2HS- = Fe_di(HS)2
|
||||
log_k 8.95
|
||||
Fe_di+2 + 3HS- = Fe_di(HS)3-
|
||||
log_k 10.987
|
||||
Fe_di+2 + HPO4-2 = Fe_diHPO4
|
||||
log_k 3.6
|
||||
Fe_di+2 + H2PO4- = Fe_diH2PO4+
|
||||
log_k 2.7
|
||||
Fe_di+2 + F- = Fe_diF+
|
||||
log_k 1.0
|
||||
#
|
||||
# Fe+3 species
|
||||
#
|
||||
Fe_tri+3 + H2O = Fe_triOH+2 + H+
|
||||
log_k -2.19
|
||||
delta_h 10.4 kcal
|
||||
#
|
||||
#... and also other Fe+3 species
|
||||
#
|
||||
Fe_tri+3 + 2 H2O = Fe_tri(OH)2+ + 2 H+
|
||||
log_k -5.67
|
||||
delta_h 17.1 kcal
|
||||
Fe_tri+3 + 3 H2O = Fe_tri(OH)3 + 3 H+
|
||||
log_k -12.56
|
||||
delta_h 24.8 kcal
|
||||
Fe_tri+3 + 4 H2O = Fe_tri(OH)4- + 4 H+
|
||||
log_k -21.6
|
||||
delta_h 31.9 kcal
|
||||
2 Fe_tri+3 + 2 H2O = Fe_tri2(OH)2+4 + 2 H+
|
||||
log_k -2.95
|
||||
delta_h 13.5 kcal
|
||||
3 Fe_tri+3 + 4 H2O = Fe_tri3(OH)4+5 + 4 H+
|
||||
log_k -6.3
|
||||
delta_h 14.3 kcal
|
||||
Fe_tri+3 + Cl- = Fe_triCl+2
|
||||
log_k 1.48
|
||||
delta_h 5.6 kcal
|
||||
Fe_tri+3 + 2 Cl- = Fe_triCl2+
|
||||
log_k 2.13
|
||||
Fe_tri+3 + 3 Cl- = Fe_triCl3
|
||||
log_k 1.13
|
||||
Fe_tri+3 + SO4-2 = Fe_triSO4+
|
||||
log_k 4.04
|
||||
delta_h 3.91 kcal
|
||||
Fe_tri+3 + HSO4- = Fe_triHSO4+2
|
||||
log_k 2.48
|
||||
Fe_tri+3 + 2 SO4-2 = Fe_tri(SO4)2-
|
||||
log_k 5.38
|
||||
delta_h 4.60 kcal
|
||||
Fe_tri+3 + HPO4-2 = Fe_triHPO4+
|
||||
log_k 5.43
|
||||
delta_h 5.76 kcal
|
||||
Fe_tri+3 + H2PO4- = Fe_triH2PO4+2
|
||||
log_k 5.43
|
||||
Fe_tri+3 + F- = Fe_triF+2
|
||||
log_k 6.2
|
||||
delta_h 2.7 kcal
|
||||
Fe_tri+3 + 2 F- = Fe_triF2+
|
||||
log_k 10.8
|
||||
delta_h 4.8 kcal
|
||||
Fe_tri+3 + 3 F- = Fe_triF3
|
||||
log_k 14.0
|
||||
delta_h 5.4 kcal
|
||||
PHASES
|
||||
Goethite
|
||||
Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O
|
||||
log_k -1.0
|
||||
END
|
||||
SOLUTION 1
|
||||
pH 7.0
|
||||
pe 10.0 O2(g) -0.67
|
||||
Fe_di 0.1
|
||||
Na 10.
|
||||
Cl 10. charge
|
||||
EQUILIBRIUM_PHASES 1
|
||||
O2(g) -0.67
|
||||
RATES
|
||||
Fe_di_ox
|
||||
-start
|
||||
10 Fe_di = TOT("Fe_di")
|
||||
20 if (Fe_di <= 0) then goto 200
|
||||
30 p_o2 = SR("O2(g)")
|
||||
40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME
|
||||
200 SAVE moles
|
||||
-end
|
||||
KINETICS 1
|
||||
Fe_di_ox
|
||||
-formula Fe_di -1.0 Fe_tri 1.0
|
||||
-steps 100 400 3100 10800 21600 5.04e4 8.64e4 1.728e5 1.728e5 1.728e5 1.728e5
|
||||
-step_divide 1e-4
|
||||
INCREMENTAL_REACTIONS true
|
||||
SELECTED_OUTPUT
|
||||
-file ex9.sel
|
||||
-reset false
|
||||
USER_PUNCH
|
||||
-headings Days Fe(2) Fe(3) pH si_goethite
|
||||
10 PUNCH SIM_TIME / 3600 / 24, TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"), \
|
||||
SI("Goethite")
|
||||
USER_GRAPH Example 9
|
||||
-headings _time_ Fe(2) Fe(3) pH
|
||||
-chart_title "Oxidation of Ferrous Iron"
|
||||
-axis_titles "Time, in days" "Micromole per kilogram water" "pH"
|
||||
-axis_scale secondary_y_axis 4.0 7.0 1.0 0.5
|
||||
-start
|
||||
10 GRAPH_X TOTAL_TIME / 3600 / 24
|
||||
20 GRAPH_Y TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6
|
||||
30 GRAPH_SY -LA("H+")
|
||||
-end
|
||||
END
|
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
x
Reference in New Issue
Block a user