mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
Updated to latest examples.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5853 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
ab922cc5e5
commit
384ebda905
53
Cl_tr_rad.csv
Normal file
53
Cl_tr_rad.csv
Normal file
@ -0,0 +1,53 @@
|
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Days A_36Cl Flux
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y_axis 2 1
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0.00 0.000E+00 0.000E+00
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||||
0.50 4.224E-03
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1.00 3.029E-04
|
||||
1.50 1.005E-01
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||||
2.00 7.506E-03
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||||
2.50 3.605E-01
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||||
3.00 3.336E-02
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||||
3.50 6.147E-01
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||||
4.00 7.743E-02
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4.50 8.017E-01
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5.00 1.349E-01
|
||||
5.50 9.087E-01
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||||
6.00 2.001E-01
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||||
6.50 1.002E+00
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||||
7.00 2.719E-01
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||||
7.50 1.078E+00
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||||
8.00 3.492E-01
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||||
8.50 1.102E+00
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||||
9.00 4.282E-01
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9.50 1.148E+00
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||||
10.00 5.106E-01
|
||||
10.50 1.162E+00
|
||||
11.00 5.939E-01
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||||
11.50 1.150E+00
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||||
12.00 6.763E-01
|
||||
12.50 1.136E+00
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||||
13.00 7.578E-01
|
||||
13.51 1.127E+00
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||||
14.02 8.406E-01
|
||||
14.51 1.117E+00
|
||||
15.00 9.187E-01
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||||
15.49 1.146E+00
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||||
15.98 9.989E-01
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||||
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
|
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21.00 1.391E+00
|
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22.00 1.109E+00
|
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23.00 1.550E+00
|
||||
24.00 1.109E+00
|
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25.00 1.709E+00
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26.50 1.057E+00
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||||
28.00 1.936E+00
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29.00 1.085E+00
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30.00 2.092E+00
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31.00 1.104E+00
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32.00 2.250E+00
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33.50 1.085E+00
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35.00 2.484E+00
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|
801
Cs_rad.csv
Normal file
801
Cs_rad.csv
Normal file
@ -0,0 +1,801 @@
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Days A_Cs Flux
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symbol_size 2
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y_axis 2 1
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1.00 0.000E+00
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2.00 0.000E+00
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3.00
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4.00 0.000E+00
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||||
5.50
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7.00 0.000E+00
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8.00
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9.00 0.000E+00
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||||
10.00
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||||
11.00 0.000E+00
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||||
12.50
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||||
13.99 0.000E+00
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||||
15.00
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||||
16.00 0.000E+00
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17.00
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18.00 0.000E+00
|
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19.50
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20.99 0.000E+00
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22.00
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22.99 0.000E+00
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||||
24.00
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25.00 0.000E+00
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26.50
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27.99 0.000E+00
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||||
29.00
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30.00 0.000E+00
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31.00
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32.00 0.000E+00
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||||
33.50
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35.00 0.000E+00
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36.00
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37.00 0.000E+00
|
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38.00
|
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39.00 0.000E+00
|
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40.50
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42.00 0.000E+00
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43.00
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44.00 0.000E+00
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45.00
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46.00 0.000E+00
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47.50
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49.00 0.000E+00
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50.00
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51.00 0.000E+00
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52.00
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53.00 0.000E+00
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54.50
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55.99 0.000E+00
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57.00 4.178E-04
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57.99 6.002E-06
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59.00 1.257E-03
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59.99 2.403E-05
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61.50 7.776E-03
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63.00 1.917E-04
|
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64.00 1.823E-02
|
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65.00 4.531E-04
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66.00 3.015E-02
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67.00 8.856E-04
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68.50 4.542E-02
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70.00 1.863E-03
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71.00 6.332E-02
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72.00 2.771E-03
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73.00 7.770E-02
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74.00 3.885E-03
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75.50 8.712E-02
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77.00 5.759E-03
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78.00 1.173E-01
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79.00 7.438E-03
|
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80.00 1.484E-01
|
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81.00 9.569E-03
|
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82.50 1.399E-01
|
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84.00 1.258E-02
|
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85.00 1.893E-01
|
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86.00 1.529E-02
|
||||
87.00 1.927E-01
|
||||
88.00 1.806E-02
|
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89.50 1.838E-01
|
||||
91.00 2.201E-02
|
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92.00 2.335E-01
|
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93.00 2.536E-02
|
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94.00 2.716E-01
|
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95.00 2.925E-02
|
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96.50 2.367E-01
|
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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
|
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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
|
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145.50 1.531E+00
|
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147.00 4.423E-01
|
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148.00 1.412E+00
|
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149.00 4.626E-01
|
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150.00 1.420E+00
|
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151.00 4.829E-01
|
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152.50 1.610E+00
|
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154.00 5.176E-01
|
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155.00 1.468E+00
|
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156.00 5.386E-01
|
||||
157.00 1.504E+00
|
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158.00 5.602E-01
|
||||
159.50 1.641E+00
|
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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
|
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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
|
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226.04 1.388E+00
|
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227.00 1.665E+00
|
||||
228.04 1.412E+00
|
||||
229.50 1.799E+00
|
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231.03 1.450E+00
|
||||
232.00 1.855E+00
|
||||
233.04 1.477E+00
|
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236.77 1.180E+00
|
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239.04 1.528E+00
|
||||
240.50 1.816E+00
|
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242.04 1.567E+00
|
||||
243.50 1.905E+00
|
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245.04 1.608E+00
|
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246.04 2.171E+00
|
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247.04 1.639E+00
|
||||
248.00 1.713E+00
|
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249.04 1.663E+00
|
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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
|
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256.04 1.741E+00
|
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257.50 1.850E+00
|
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259.04 1.781E+00
|
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260.00 1.715E+00
|
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261.04 1.806E+00
|
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262.00 1.670E+00
|
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263.04 1.830E+00
|
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264.50 1.796E+00
|
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266.04 1.868E+00
|
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267.00 1.687E+00
|
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268.04 1.893E+00
|
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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
|
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297.00 1.704E+00
|
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298.04 2.271E+00
|
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299.50 1.832E+00
|
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301.04 2.311E+00
|
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302.00 1.722E+00
|
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303.04 2.335E+00
|
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304.00 1.740E+00
|
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305.04 2.360E+00
|
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306.50 1.768E+00
|
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308.04 2.398E+00
|
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309.00 1.734E+00
|
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310.04 2.423E+00
|
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311.00 1.700E+00
|
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312.04 2.448E+00
|
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313.50 1.833E+00
|
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315.04 2.487E+00
|
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316.00 1.740E+00
|
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317.04 2.512E+00
|
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318.00 1.688E+00
|
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319.04 2.536E+00
|
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320.50 1.767E+00
|
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322.04 2.574E+00
|
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323.00 1.724E+00
|
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324.04 2.599E+00
|
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325.00 1.685E+00
|
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326.04 2.623E+00
|
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327.50 1.841E+00
|
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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
|
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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
|
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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
|
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368.04 3.146E+00
|
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369.50 1.800E+00
|
||||
371.04 3.185E+00
|
||||
372.00 1.588E+00
|
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373.04 3.208E+00
|
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374.00 1.610E+00
|
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375.04 3.231E+00
|
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376.50 1.691E+00
|
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378.04 3.267E+00
|
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379.00 1.548E+00
|
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380.04 3.289E+00
|
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381.00 1.617E+00
|
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382.04 3.313E+00
|
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383.50 1.665E+00
|
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385.04 3.348E+00
|
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386.00 1.480E+00
|
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387.04 3.370E+00
|
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388.00 1.472E+00
|
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389.04 3.391E+00
|
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390.50 1.620E+00
|
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392.05 3.426E+00
|
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393.00 1.590E+00
|
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394.04 3.448E+00
|
||||
395.00 1.497E+00
|
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396.04 3.470E+00
|
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397.50 1.701E+00
|
||||
399.04 3.506E+00
|
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400.04 9.270E-01
|
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401.04 3.520E+00
|
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402.04 1.064E+00
|
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403.04 3.535E+00
|
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404.50 1.423E+00
|
||||
406.04 3.566E+00
|
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407.00 1.580E+00
|
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408.04 3.588E+00
|
||||
409.00 1.518E+00
|
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410.04 3.610E+00
|
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411.50 1.727E+00
|
||||
413.04 3.647E+00
|
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414.00 1.572E+00
|
||||
415.04 3.670E+00
|
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416.00 1.488E+00
|
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417.04 3.691E+00
|
||||
418.50 1.686E+00
|
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420.04 3.727E+00
|
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421.00 1.576E+00
|
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422.04 3.750E+00
|
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423.00 1.513E+00
|
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424.04 3.772E+00
|
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425.50 1.676E+00
|
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427.04 3.808E+00
|
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428.00 1.639E+00
|
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429.04 3.831E+00
|
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430.00 1.535E+00
|
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431.04 3.853E+00
|
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432.50 1.754E+00
|
||||
434.04 3.891E+00
|
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435.00 1.552E+00
|
||||
436.04 3.913E+00
|
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437.00 1.519E+00
|
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438.04 3.935E+00
|
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439.50 1.767E+00
|
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441.04 3.973E+00
|
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442.00 1.602E+00
|
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443.04 3.996E+00
|
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444.00 1.596E+00
|
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445.04 4.019E+00
|
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446.50 1.732E+00
|
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448.04 4.056E+00
|
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449.00 1.640E+00
|
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450.04 4.080E+00
|
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451.00 1.412E+00
|
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452.04 4.100E+00
|
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453.50 1.492E+00
|
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455.04 4.132E+00
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456.00 1.353E+00
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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
|
||||
|
39
HTO_rad.csv
Normal file
39
HTO_rad.csv
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
|
||||
|
53
Makefile
53
Makefile
@ -4,16 +4,18 @@ CFG :=$(shell echo $(CFG1) | sed "s/CYGWIN.*/CYGWIN/")
|
||||
INPUT=../examples
|
||||
PHREEQCDAT=../database/phreeqc.dat
|
||||
WATEQ4FDAT=../database/wateq4f.dat
|
||||
PITZERDAT=../database/pitzer.dat
|
||||
|
||||
PHREEQC=../src/Class_release/phreeqcpp
|
||||
|
||||
ifeq ($(CFG), CYGWIN)
|
||||
PHREEQC=/cygdrive/c/Programs/phreeqcpp-trunk/ErrorHandling/Class_release/phreeqcpp.exe
|
||||
PHREEQC=/cygdrive/c/Programs/phreeqcpp-trunk/ErrorHandling/ClrClass_release/phreeqcpp.exe
|
||||
endif
|
||||
|
||||
all: ex1.out ex2.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 ex14.out \
|
||||
ex15.out ex16.out ex17.out ex18.out
|
||||
ex10.out ex11.out ex12.out ex12a.out ex13a.out ex13b.out ex13c.out ex13ac.out \
|
||||
ex14.out ex15.out ex16.out ex17.out ex17b.out ex18.out \
|
||||
ex19.out ex19b.out ex20a.out ex20b.out ex21_radial.out
|
||||
|
||||
ex1.out: $(INPUT)/ex1 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex1 ex1.out $(PHREEQCDAT)
|
||||
@ -78,9 +80,13 @@ ex13b.out: $(INPUT)/ex13b $(PHREEQC) $(PHREEQCDAT)
|
||||
ex13c.out: $(INPUT)/ex13c $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex13c ex13c.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex13c.log
|
||||
|
||||
ex13ac.out: $(INPUT)/ex13ac $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex13ac ex13ac.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex13ac.log
|
||||
|
||||
ex14.out: $(INPUT)/ex14 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex14 ex14.out $(WATEQ4FDAT)
|
||||
ex14.out: $(INPUT)/ex14 $(PHREEQC) $(WATEQ4FDAT)
|
||||
$(PHREEQC) $(INPUT)/ex14 ex14.out
|
||||
mv phreeqc.log ex14.log
|
||||
|
||||
ex15.out: $(INPUT)/ex15 $(PHREEQC) $(INPUT)/ex15.dat
|
||||
@ -91,14 +97,38 @@ ex16.out: $(INPUT)/ex16 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex16 ex16.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex16.log
|
||||
|
||||
ex17.out: $(INPUT)/ex17 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex17 ex17.out $(PHREEQCDAT)
|
||||
ex17.out: $(INPUT)/ex17 $(PHREEQC)
|
||||
$(PHREEQC) $(INPUT)/ex17 ex17.out
|
||||
mv phreeqc.log ex17.log
|
||||
|
||||
ex17b.out: $(INPUT)/ex17b $(PHREEQC)
|
||||
$(PHREEQC) $(INPUT)/ex17b ex17b.out
|
||||
mv phreeqc.log ex17b.log
|
||||
|
||||
ex18.out: $(INPUT)/ex18 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex18 ex18.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex18.log
|
||||
|
||||
ex19.out: $(INPUT)/ex19 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex19 ex19.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex19.log
|
||||
|
||||
ex19b.out: $(INPUT)/ex19b $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex19b ex19b.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex19b.log
|
||||
|
||||
ex20a.out: $(INPUT)/ex20a $(PHREEQC) ../database/iso.dat
|
||||
$(PHREEQC) $(INPUT)/ex20a ex20a.out
|
||||
mv phreeqc.log ex20a.log
|
||||
|
||||
ex20b.out: $(INPUT)/ex20b $(PHREEQC) ../database/iso.dat
|
||||
$(PHREEQC) $(INPUT)/ex20b ex20b.out
|
||||
mv phreeqc.log ex20b.log
|
||||
|
||||
ex21_radial.out: $(INPUT)/ex21_radial $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex21_radial ex21_radial.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex21_radial.log
|
||||
|
||||
diff:
|
||||
svn diff --diff-cmd diff -x -bw
|
||||
|
||||
@ -111,15 +141,6 @@ clean:
|
||||
revert:
|
||||
svn st | egrep ^! | cut -b 2- | xargs svn revert
|
||||
|
||||
zero:
|
||||
for FILE in *.out *.sel; \
|
||||
do \
|
||||
if [ $$FILE != make.out ]; then \
|
||||
echo $$FILE; \
|
||||
./zero.sed $$FILE; \
|
||||
fi \
|
||||
done;
|
||||
|
||||
diff_phreeqc:
|
||||
for FILE in ex*.out ex*.sel; \
|
||||
do \
|
||||
|
||||
85
Na_tr_rad.csv
Normal file
85
Na_tr_rad.csv
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
Zn1e_4
Normal file
67
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+000 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.5000e+000 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.7500e+000 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+000 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.5000e+000 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.7500e+000 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+000 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.5000e+000 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.7500e+000 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 2; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -8 NaOH 10.0
|
||||
END
|
||||
|
||||
67
Zn1e_7
Normal file
67
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+000 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.5000e+000 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.7500e+000 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+000 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.5000e+000 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.7500e+000 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+000 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.5000e+000 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.7500e+000 NaOH 10.0
|
||||
END
|
||||
|
||||
USE solution 1; USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -8 NaOH 10.0
|
||||
END
|
||||
|
||||
3
ex1
3
ex1
@ -1,5 +1,5 @@
|
||||
TITLE Example 1.--Add uranium and speciate seawater.
|
||||
SOLUTION 1 SEAWATER FROM NORDSTROM ET AL. (1979)
|
||||
SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979)
|
||||
units ppm
|
||||
pH 8.22
|
||||
pe 8.451
|
||||
@ -68,4 +68,3 @@ PHASES
|
||||
log_k -3.490
|
||||
delta_h -18.630 kcal
|
||||
END
|
||||
|
||||
|
||||
306
ex1.out
306
ex1.out
@ -20,7 +20,7 @@ Reading input data for simulation 1.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 1.--Add uranium and speciate seawater.
|
||||
SOLUTION 1 SEAWATER FROM NORDSTROM ET AL. (1979)
|
||||
SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979)
|
||||
units ppm
|
||||
pH 8.22
|
||||
pe 8.451
|
||||
@ -95,26 +95,26 @@ TITLE
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1. SEAWATER FROM NORDSTROM ET AL. (1979)
|
||||
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) 4.377e-04 4.377e-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
|
||||
Alkalinity 2.406e-003 2.406e-003
|
||||
Ca 1.066e-002 1.066e-002
|
||||
Cl 5.657e-001 5.657e-001
|
||||
Fe 3.711e-008 3.711e-008
|
||||
K 1.058e-002 1.058e-002
|
||||
Mg 5.507e-002 5.507e-002
|
||||
Mn 3.773e-009 3.773e-009
|
||||
N(-3) 1.724e-006 1.724e-006
|
||||
N(5) 4.847e-006 4.847e-006
|
||||
Na 4.854e-001 4.854e-001
|
||||
O(0) 4.377e-004 4.377e-004 Equilibrium with O2(g)
|
||||
S(6) 2.926e-002 2.926e-002
|
||||
Si 7.382e-005 7.382e-005
|
||||
U 1.437e-008 1.437e-008
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -123,16 +123,16 @@ Initial solution 1. SEAWATER FROM NORDSTROM ET AL. (1979)
|
||||
Specific Conductance (uS/cm, 25 oC) = 52808
|
||||
Density (g/cm3) = 1.02329
|
||||
Activity of water = 0.981
|
||||
Ionic strength = 6.748e-01
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total carbon (mol/kg) = 2.180e-03
|
||||
Total CO2 (mol/kg) = 2.180e-03
|
||||
Ionic strength = 6.748e-001
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total carbon (mol/kg) = 2.180e-003
|
||||
Total CO2 (mol/kg) = 2.180e-003
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = 7.936e-04
|
||||
Electrical balance (eq) = 7.936e-004
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
|
||||
Iterations = 7
|
||||
Total H = 1.110147e+02
|
||||
Total O = 5.563054e+01
|
||||
Total H = 1.110147e+002
|
||||
Total O = 5.563054e+001
|
||||
|
||||
---------------------------------Redox couples---------------------------------
|
||||
|
||||
@ -146,136 +146,136 @@ Initial solution 1. SEAWATER FROM NORDSTROM ET AL. (1979)
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 2.674e-06 1.629e-06 -5.573 -5.788 -0.215
|
||||
H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122
|
||||
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000
|
||||
C(4) 2.180e-03
|
||||
HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170
|
||||
MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 -0.127
|
||||
NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 0.067
|
||||
MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 0.067
|
||||
NaCO3- 6.718e-05 5.020e-05 -4.173 -4.299 -0.127
|
||||
CaHCO3+ 4.597e-05 3.106e-05 -4.337 -4.508 -0.170
|
||||
CO3-2 3.821e-05 7.959e-06 -4.418 -5.099 -0.681
|
||||
CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067
|
||||
CO2 1.210e-05 1.413e-05 -4.917 -4.850 0.067
|
||||
UO2(CO3)3-4 1.255e-08 1.184e-10 -7.901 -9.927 -2.025
|
||||
UO2(CO3)2-2 1.814e-09 5.653e-10 -8.741 -9.248 -0.506
|
||||
MnCO3 2.696e-10 3.150e-10 -9.569 -9.502 0.067
|
||||
MnHCO3+ 6.077e-11 4.541e-11 -10.216 -10.343 -0.127
|
||||
UO2CO3 7.429e-12 8.678e-12 -11.129 -11.062 0.067
|
||||
FeCO3 1.878e-20 2.194e-20 -19.726 -19.659 0.067
|
||||
FeHCO3+ 1.573e-20 1.175e-20 -19.803 -19.930 -0.127
|
||||
Ca 1.066e-02
|
||||
Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601
|
||||
CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067
|
||||
CaHCO3+ 4.597e-05 3.106e-05 -4.337 -4.508 -0.170
|
||||
CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067
|
||||
CaOH+ 8.604e-08 6.429e-08 -7.065 -7.192 -0.127
|
||||
CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127
|
||||
Cl 5.657e-01
|
||||
Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205
|
||||
MnCl+ 9.582e-10 7.160e-10 -9.019 -9.145 -0.127
|
||||
MnCl2 9.439e-11 1.103e-10 -10.025 -9.958 0.067
|
||||
MnCl3- 1.434e-11 1.071e-11 -10.844 -10.970 -0.127
|
||||
FeCl+2 9.557e-19 2.978e-19 -18.020 -18.526 -0.506
|
||||
FeCl2+ 6.281e-19 4.693e-19 -18.202 -18.329 -0.127
|
||||
FeCl+ 7.488e-20 5.595e-20 -19.126 -19.252 -0.127
|
||||
FeCl3 1.417e-20 1.656e-20 -19.849 -19.781 0.067
|
||||
Fe(2) 6.645e-19
|
||||
Fe+2 5.006e-19 1.149e-19 -18.301 -18.940 -0.639
|
||||
FeCl+ 7.488e-20 5.595e-20 -19.126 -19.252 -0.127
|
||||
FeSO4 4.660e-20 5.444e-20 -19.332 -19.264 0.067
|
||||
FeCO3 1.878e-20 2.194e-20 -19.726 -19.659 0.067
|
||||
FeHCO3+ 1.573e-20 1.175e-20 -19.803 -19.930 -0.127
|
||||
FeOH+ 7.913e-21 5.912e-21 -20.102 -20.228 -0.127
|
||||
FeHSO4+ 2.886e-27 2.156e-27 -26.540 -26.666 -0.127
|
||||
Fe(3) 3.711e-08
|
||||
Fe(OH)3 2.841e-08 3.318e-08 -7.547 -7.479 0.067
|
||||
Fe(OH)4- 6.591e-09 4.924e-09 -8.181 -8.308 -0.127
|
||||
Fe(OH)2+ 2.118e-09 1.583e-09 -8.674 -8.801 -0.127
|
||||
FeOH+2 9.425e-14 2.937e-14 -13.026 -13.532 -0.506
|
||||
FeSO4+ 1.093e-18 8.167e-19 -17.961 -18.088 -0.127
|
||||
FeCl+2 9.557e-19 2.978e-19 -18.020 -18.526 -0.506
|
||||
FeCl2+ 6.281e-19 4.693e-19 -18.202 -18.329 -0.127
|
||||
Fe+3 3.509e-19 2.796e-20 -18.455 -19.554 -1.099
|
||||
Fe(SO4)2- 6.372e-20 4.761e-20 -19.196 -19.322 -0.127
|
||||
FeCl3 1.417e-20 1.656e-20 -19.849 -19.781 0.067
|
||||
Fe2(OH)2+4 2.462e-24 2.322e-26 -23.609 -25.634 -2.025
|
||||
FeHSO4+2 4.228e-26 1.318e-26 -25.374 -25.880 -0.506
|
||||
Fe3(OH)4+5 1.122e-29 7.679e-33 -28.950 -32.115 -3.165
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067
|
||||
K 1.058e-02
|
||||
K+ 1.042e-02 6.495e-03 -1.982 -2.187 -0.205
|
||||
KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127
|
||||
KOH 3.137e-09 3.665e-09 -8.503 -8.436 0.067
|
||||
Mg 5.507e-02
|
||||
Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539
|
||||
MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067
|
||||
MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 -0.127
|
||||
MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 0.067
|
||||
MgOH+ 1.084e-05 8.100e-06 -4.965 -5.092 -0.127
|
||||
Mn(2) 3.773e-09
|
||||
Mn+2 2.171e-09 4.982e-10 -8.663 -9.303 -0.639
|
||||
MnCl+ 9.582e-10 7.160e-10 -9.019 -9.145 -0.127
|
||||
MnCO3 2.696e-10 3.150e-10 -9.569 -9.502 0.067
|
||||
MnSO4 2.021e-10 2.360e-10 -9.695 -9.627 0.067
|
||||
MnCl2 9.439e-11 1.103e-10 -10.025 -9.958 0.067
|
||||
MnHCO3+ 6.077e-11 4.541e-11 -10.216 -10.343 -0.127
|
||||
MnCl3- 1.434e-11 1.071e-11 -10.844 -10.970 -0.127
|
||||
MnOH+ 2.789e-12 2.084e-12 -11.555 -11.681 -0.127
|
||||
Mn(NO3)2 1.375e-20 1.607e-20 -19.862 -19.794 0.067
|
||||
Mn(3) 5.993e-26
|
||||
Mn+3 5.993e-26 4.349e-27 -25.222 -26.362 -1.139
|
||||
N(-3) 1.724e-06
|
||||
NH4+ 1.609e-06 9.049e-07 -5.794 -6.043 -0.250
|
||||
NH3 7.326e-08 8.558e-08 -7.135 -7.068 0.067
|
||||
NH4SO4- 4.157e-08 3.106e-08 -7.381 -7.508 -0.127
|
||||
N(5) 4.847e-06
|
||||
NO3- 4.847e-06 2.846e-06 -5.314 -5.546 -0.231
|
||||
Mn(NO3)2 1.375e-20 1.607e-20 -19.862 -19.794 0.067
|
||||
Na 4.854e-01
|
||||
Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151
|
||||
NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127
|
||||
NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 0.067
|
||||
NaCO3- 6.718e-05 5.020e-05 -4.173 -4.299 -0.127
|
||||
NaOH 3.117e-07 3.641e-07 -6.506 -6.439 0.067
|
||||
O(0) 4.377e-04
|
||||
O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067
|
||||
S(6) 2.926e-02
|
||||
SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740
|
||||
MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067
|
||||
NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127
|
||||
CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067
|
||||
KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127
|
||||
NH4SO4- 4.157e-08 3.106e-08 -7.381 -7.508 -0.127
|
||||
HSO4- 2.089e-09 1.561e-09 -8.680 -8.807 -0.127
|
||||
MnSO4 2.021e-10 2.360e-10 -9.695 -9.627 0.067
|
||||
CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127
|
||||
FeSO4+ 1.093e-18 8.167e-19 -17.961 -18.088 -0.127
|
||||
Fe(SO4)2- 6.372e-20 4.761e-20 -19.196 -19.322 -0.127
|
||||
FeSO4 4.660e-20 5.444e-20 -19.332 -19.264 0.067
|
||||
FeHSO4+2 4.228e-26 1.318e-26 -25.374 -25.880 -0.506
|
||||
FeHSO4+ 2.886e-27 2.156e-27 -26.540 -26.666 -0.127
|
||||
Si 7.382e-05
|
||||
H4SiO4 7.110e-05 8.306e-05 -4.148 -4.081 0.067
|
||||
H3SiO4- 2.720e-06 2.032e-06 -5.565 -5.692 -0.127
|
||||
H2SiO4-2 7.362e-11 2.294e-11 -10.133 -10.639 -0.506
|
||||
U(4) 1.034e-21
|
||||
U(OH)5- 1.034e-21 7.725e-22 -20.985 -21.112 -0.127
|
||||
U(OH)4 1.652e-25 1.930e-25 -24.782 -24.715 0.067
|
||||
U+4 0.000e+00 0.000e+00 -46.997 -49.022 -2.025
|
||||
U(5) 1.622e-18
|
||||
UO2+ 1.622e-18 1.212e-18 -17.790 -17.916 -0.127
|
||||
U(6) 1.437e-08
|
||||
UO2(CO3)3-4 1.255e-08 1.184e-10 -7.901 -9.927 -2.025
|
||||
UO2(CO3)2-2 1.814e-09 5.653e-10 -8.741 -9.248 -0.506
|
||||
UO2CO3 7.429e-12 8.678e-12 -11.129 -11.062 0.067
|
||||
UO2OH+ 3.385e-14 2.530e-14 -13.470 -13.597 -0.127
|
||||
UO2+2 3.019e-16 9.409e-17 -15.520 -16.026 -0.506
|
||||
(UO2)2(OH)2+2 1.780e-21 5.547e-22 -20.750 -21.256 -0.506
|
||||
(UO2)3(OH)5+ 2.908e-23 2.173e-23 -22.536 -22.663 -0.127
|
||||
OH- 2.674e-006 1.629e-006 -5.573 -5.788 -0.215
|
||||
H+ 7.981e-009 6.026e-009 -8.098 -8.220 -0.122
|
||||
H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000
|
||||
C(4) 2.180e-003
|
||||
HCO3- 1.514e-003 1.023e-003 -2.820 -2.990 -0.170
|
||||
MgHCO3+ 2.195e-004 1.640e-004 -3.658 -3.785 -0.127
|
||||
NaHCO3 1.667e-004 1.948e-004 -3.778 -3.710 0.067
|
||||
MgCO3 8.913e-005 1.041e-004 -4.050 -3.982 0.067
|
||||
NaCO3- 6.718e-005 5.020e-005 -4.173 -4.299 -0.127
|
||||
CaHCO3+ 4.597e-005 3.106e-005 -4.337 -4.508 -0.170
|
||||
CO3-2 3.821e-005 7.959e-006 -4.418 -5.099 -0.681
|
||||
CaCO3 2.725e-005 3.183e-005 -4.565 -4.497 0.067
|
||||
CO2 1.210e-005 1.413e-005 -4.917 -4.850 0.067
|
||||
UO2(CO3)3-4 1.255e-008 1.184e-010 -7.901 -9.927 -2.025
|
||||
UO2(CO3)2-2 1.814e-009 5.653e-010 -8.741 -9.248 -0.506
|
||||
MnCO3 2.696e-010 3.150e-010 -9.569 -9.502 0.067
|
||||
MnHCO3+ 6.077e-011 4.541e-011 -10.216 -10.343 -0.127
|
||||
UO2CO3 7.429e-012 8.678e-012 -11.129 -11.062 0.067
|
||||
FeCO3 1.878e-020 2.194e-020 -19.726 -19.659 0.067
|
||||
FeHCO3+ 1.573e-020 1.175e-020 -19.803 -19.930 -0.127
|
||||
Ca 1.066e-002
|
||||
Ca+2 9.504e-003 2.380e-003 -2.022 -2.623 -0.601
|
||||
CaSO4 1.083e-003 1.266e-003 -2.965 -2.898 0.067
|
||||
CaHCO3+ 4.597e-005 3.106e-005 -4.337 -4.508 -0.170
|
||||
CaCO3 2.725e-005 3.183e-005 -4.565 -4.497 0.067
|
||||
CaOH+ 8.604e-008 6.429e-008 -7.065 -7.192 -0.127
|
||||
CaHSO4+ 5.979e-011 4.467e-011 -10.223 -10.350 -0.127
|
||||
Cl 5.657e-001
|
||||
Cl- 5.657e-001 3.528e-001 -0.247 -0.452 -0.205
|
||||
MnCl+ 9.582e-010 7.160e-010 -9.019 -9.145 -0.127
|
||||
MnCl2 9.439e-011 1.103e-010 -10.025 -9.958 0.067
|
||||
MnCl3- 1.434e-011 1.071e-011 -10.844 -10.970 -0.127
|
||||
FeCl+2 9.557e-019 2.978e-019 -18.020 -18.526 -0.506
|
||||
FeCl2+ 6.281e-019 4.693e-019 -18.202 -18.329 -0.127
|
||||
FeCl+ 7.488e-020 5.595e-020 -19.126 -19.252 -0.127
|
||||
FeCl3 1.417e-020 1.656e-020 -19.849 -19.781 0.067
|
||||
Fe(2) 6.645e-019
|
||||
Fe+2 5.006e-019 1.149e-019 -18.301 -18.940 -0.639
|
||||
FeCl+ 7.488e-020 5.595e-020 -19.126 -19.252 -0.127
|
||||
FeSO4 4.660e-020 5.444e-020 -19.332 -19.264 0.067
|
||||
FeCO3 1.878e-020 2.194e-020 -19.726 -19.659 0.067
|
||||
FeHCO3+ 1.573e-020 1.175e-020 -19.803 -19.930 -0.127
|
||||
FeOH+ 7.913e-021 5.912e-021 -20.102 -20.228 -0.127
|
||||
FeHSO4+ 2.886e-027 2.156e-027 -26.540 -26.666 -0.127
|
||||
Fe(3) 3.711e-008
|
||||
Fe(OH)3 2.841e-008 3.318e-008 -7.547 -7.479 0.067
|
||||
Fe(OH)4- 6.591e-009 4.924e-009 -8.181 -8.308 -0.127
|
||||
Fe(OH)2+ 2.118e-009 1.583e-009 -8.674 -8.801 -0.127
|
||||
FeOH+2 9.425e-014 2.937e-014 -13.026 -13.532 -0.506
|
||||
FeSO4+ 1.093e-018 8.167e-019 -17.961 -18.088 -0.127
|
||||
FeCl+2 9.557e-019 2.978e-019 -18.020 -18.526 -0.506
|
||||
FeCl2+ 6.281e-019 4.693e-019 -18.202 -18.329 -0.127
|
||||
Fe+3 3.509e-019 2.796e-020 -18.455 -19.554 -1.099
|
||||
Fe(SO4)2- 6.372e-020 4.761e-020 -19.196 -19.322 -0.127
|
||||
FeCl3 1.417e-020 1.656e-020 -19.849 -19.781 0.067
|
||||
Fe2(OH)2+4 2.462e-024 2.322e-026 -23.609 -25.634 -2.025
|
||||
FeHSO4+2 4.228e-026 1.318e-026 -25.374 -25.880 -0.506
|
||||
Fe3(OH)4+5 1.122e-029 7.679e-033 -28.950 -32.115 -3.165
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -44.470 -44.402 0.067
|
||||
K 1.058e-002
|
||||
K+ 1.042e-002 6.495e-003 -1.982 -2.187 -0.205
|
||||
KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127
|
||||
KOH 3.137e-009 3.665e-009 -8.503 -8.436 0.067
|
||||
Mg 5.507e-002
|
||||
Mg+2 4.742e-002 1.371e-002 -1.324 -1.863 -0.539
|
||||
MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067
|
||||
MgHCO3+ 2.195e-004 1.640e-004 -3.658 -3.785 -0.127
|
||||
MgCO3 8.913e-005 1.041e-004 -4.050 -3.982 0.067
|
||||
MgOH+ 1.084e-005 8.100e-006 -4.965 -5.092 -0.127
|
||||
Mn(2) 3.773e-009
|
||||
Mn+2 2.171e-009 4.982e-010 -8.663 -9.303 -0.639
|
||||
MnCl+ 9.582e-010 7.160e-010 -9.019 -9.145 -0.127
|
||||
MnCO3 2.696e-010 3.150e-010 -9.569 -9.502 0.067
|
||||
MnSO4 2.021e-010 2.360e-010 -9.695 -9.627 0.067
|
||||
MnCl2 9.439e-011 1.103e-010 -10.025 -9.958 0.067
|
||||
MnHCO3+ 6.077e-011 4.541e-011 -10.216 -10.343 -0.127
|
||||
MnCl3- 1.434e-011 1.071e-011 -10.844 -10.970 -0.127
|
||||
MnOH+ 2.789e-012 2.084e-012 -11.555 -11.681 -0.127
|
||||
Mn(NO3)2 1.375e-020 1.607e-020 -19.862 -19.794 0.067
|
||||
Mn(3) 5.993e-026
|
||||
Mn+3 5.993e-026 4.349e-027 -25.222 -26.362 -1.139
|
||||
N(-3) 1.724e-006
|
||||
NH4+ 1.609e-006 9.049e-007 -5.794 -6.043 -0.250
|
||||
NH3 7.326e-008 8.558e-008 -7.135 -7.068 0.067
|
||||
NH4SO4- 4.157e-008 3.106e-008 -7.381 -7.508 -0.127
|
||||
N(5) 4.847e-006
|
||||
NO3- 4.847e-006 2.846e-006 -5.314 -5.546 -0.231
|
||||
Mn(NO3)2 1.375e-020 1.607e-020 -19.862 -19.794 0.067
|
||||
Na 4.854e-001
|
||||
Na+ 4.791e-001 3.387e-001 -0.320 -0.470 -0.151
|
||||
NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127
|
||||
NaHCO3 1.667e-004 1.948e-004 -3.778 -3.710 0.067
|
||||
NaCO3- 6.718e-005 5.020e-005 -4.173 -4.299 -0.127
|
||||
NaOH 3.117e-007 3.641e-007 -6.506 -6.439 0.067
|
||||
O(0) 4.377e-004
|
||||
O2 2.189e-004 2.556e-004 -3.660 -3.592 0.067
|
||||
S(6) 2.926e-002
|
||||
SO4-2 1.463e-002 2.664e-003 -1.835 -2.574 -0.740
|
||||
MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067
|
||||
NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127
|
||||
CaSO4 1.083e-003 1.266e-003 -2.965 -2.898 0.067
|
||||
KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127
|
||||
NH4SO4- 4.157e-008 3.106e-008 -7.381 -7.508 -0.127
|
||||
HSO4- 2.089e-009 1.561e-009 -8.680 -8.807 -0.127
|
||||
MnSO4 2.021e-010 2.360e-010 -9.695 -9.627 0.067
|
||||
CaHSO4+ 5.979e-011 4.467e-011 -10.223 -10.350 -0.127
|
||||
FeSO4+ 1.093e-018 8.167e-019 -17.961 -18.088 -0.127
|
||||
Fe(SO4)2- 6.372e-020 4.761e-020 -19.196 -19.322 -0.127
|
||||
FeSO4 4.660e-020 5.444e-020 -19.332 -19.264 0.067
|
||||
FeHSO4+2 4.228e-026 1.318e-026 -25.374 -25.880 -0.506
|
||||
FeHSO4+ 2.886e-027 2.156e-027 -26.540 -26.666 -0.127
|
||||
Si 7.382e-005
|
||||
H4SiO4 7.110e-005 8.306e-005 -4.148 -4.081 0.067
|
||||
H3SiO4- 2.720e-006 2.032e-006 -5.565 -5.692 -0.127
|
||||
H2SiO4-2 7.362e-011 2.294e-011 -10.133 -10.639 -0.506
|
||||
U(4) 1.034e-021
|
||||
U(OH)5- 1.034e-021 7.725e-022 -20.985 -21.112 -0.127
|
||||
U(OH)4 1.652e-025 1.930e-025 -24.782 -24.715 0.067
|
||||
U+4 0.000e+000 0.000e+000 -46.997 -49.022 -2.025
|
||||
U(5) 1.622e-018
|
||||
UO2+ 1.622e-018 1.212e-018 -17.790 -17.916 -0.127
|
||||
U(6) 1.437e-008
|
||||
UO2(CO3)3-4 1.255e-008 1.184e-010 -7.901 -9.927 -2.025
|
||||
UO2(CO3)2-2 1.814e-009 5.653e-010 -8.741 -9.248 -0.506
|
||||
UO2CO3 7.429e-012 8.678e-012 -11.129 -11.062 0.067
|
||||
UO2OH+ 3.385e-014 2.530e-014 -13.470 -13.597 -0.127
|
||||
UO2+2 3.019e-016 9.409e-017 -15.520 -16.026 -0.506
|
||||
(UO2)2(OH)2+2 1.780e-021 5.547e-022 -20.750 -21.256 -0.506
|
||||
(UO2)3(OH)5+ 2.908e-023 2.173e-023 -22.536 -22.663 -0.127
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
|
||||
24
ex10
24
ex10
@ -33,7 +33,7 @@ REACTION 1
|
||||
.005 in 500 steps
|
||||
PRINT
|
||||
-reset false
|
||||
-echo true
|
||||
-echo true
|
||||
-user_print true
|
||||
USER_PRINT
|
||||
-start
|
||||
@ -87,15 +87,31 @@ USER_PUNCH
|
||||
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 0.001 to 0.1 moles of SrCO3 added
|
||||
# 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 100 steps
|
||||
.1 in 20 steps
|
||||
END
|
||||
#
|
||||
# Total of 0.1 to 10 moles of SrCO3 added
|
||||
@ -105,4 +121,4 @@ USE solid_solution 1
|
||||
REACTION 1
|
||||
SrCO3 1.0
|
||||
10.0 in 100 steps
|
||||
END
|
||||
END
|
||||
95
ex11
95
ex11
@ -1,5 +1,3 @@
|
||||
PRINT
|
||||
# -status false
|
||||
TITLE Example 11.--Transport and ion exchange.
|
||||
SOLUTION 0 CaCl2
|
||||
units mmol/kgw
|
||||
@ -16,16 +14,19 @@ SOLUTION 1-40 Initial solution for column
|
||||
Na 1.0
|
||||
K 0.2
|
||||
N(5) 1.2
|
||||
END
|
||||
EXCHANGE 1-40
|
||||
equilibrate 1
|
||||
-equilibrate 1
|
||||
X 0.0011
|
||||
COPY cell 1 101
|
||||
END
|
||||
ADVECTION
|
||||
-cells 40
|
||||
-shifts 120
|
||||
-shifts 100
|
||||
-punch_cells 40
|
||||
-punch_frequency 1
|
||||
-print_cells 40
|
||||
-print_frequency 20
|
||||
-print_frequency 120
|
||||
SELECTED_OUTPUT
|
||||
-file ex11adv.sel
|
||||
-reset false
|
||||
@ -34,35 +35,79 @@ SELECTED_OUTPUT
|
||||
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, color = Red
|
||||
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
|
||||
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
|
||||
EXCHANGE 1-40
|
||||
equilibrate 1
|
||||
X 0.0011
|
||||
USER_GRAPH 1
|
||||
-detach
|
||||
TRANSPORT
|
||||
-cells 40
|
||||
-length 0.002
|
||||
-shifts 120
|
||||
-lengths 0.002
|
||||
-shifts 100
|
||||
-time_step 720.0
|
||||
-flow_direction forward
|
||||
-boundary_cond flux flux
|
||||
-diffc 0.0e-9
|
||||
-dispersivity 0.002
|
||||
-boundary_conditions flux flux
|
||||
-diffusion_coefficient 0.0e-9
|
||||
-dispersivities 0.002
|
||||
-correct_disp true
|
||||
-punch 40
|
||||
-punch_cells 40
|
||||
-punch_frequency 1
|
||||
-print 40
|
||||
-print_frequency 20
|
||||
-print_cells 40
|
||||
-print_frequency 120
|
||||
SELECTED_OUTPUT
|
||||
-file ex11trn.sel
|
||||
-reset false
|
||||
-step
|
||||
-totals Na Cl K Ca
|
||||
END
|
||||
-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
|
||||
-plot_concentration_vs time
|
||||
10 x = (STEP_NO + 0.5) / cell_no
|
||||
20 PLOT_XY x, TOT("Cl")*1000, symbol = Plus, symbol_size = 2 color = Red
|
||||
30 PLOT_XY x, TOT("Na")*1000, symbol = Plus, symbol_size = 2 color = Blue
|
||||
40 PLOT_XY x, TOT("K") *1000, symbol = Plus, symbol_size = 2 color = Orange
|
||||
50 PLOT_XY x, TOT("Ca")*1000, symbol = Plus, symbol_size = 2 color = Magenta
|
||||
# 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
|
||||
224
ex11adv.sel
224
ex11adv.sel
@ -1,125 +1,101 @@
|
||||
step Na Cl K Ca Pore_vol
|
||||
-99 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 1.2500e-02
|
||||
-99 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.2500e-02
|
||||
-99 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.2500e-02
|
||||
1 5.2815e-04 1.2000e-03 4.5842e-04 1.0672e-04 3.7500e-02
|
||||
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 5.8721e-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 3.7688e-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 3.1577e-18 6.0000e-04 2.2625e+00
|
||||
91 0.0000e+00 1.2000e-03 2.8907e-19 6.0000e-04 2.2875e+00
|
||||
92 0.0000e+00 1.2000e-03 2.6465e-20 6.0000e-04 2.3125e+00
|
||||
93 0.0000e+00 1.2000e-03 2.4231e-21 6.0000e-04 2.3375e+00
|
||||
94 0.0000e+00 1.2000e-03 2.2183e-22 6.0000e-04 2.3625e+00
|
||||
95 0.0000e+00 1.2000e-03 2.0287e-23 6.0000e-04 2.3875e+00
|
||||
96 0.0000e+00 1.2000e-03 1.8364e-24 6.0000e-04 2.4125e+00
|
||||
97 0.0000e+00 1.2000e-03 1.5102e-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
|
||||
101 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.5375e+00
|
||||
102 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.5625e+00
|
||||
103 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.5875e+00
|
||||
104 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.6125e+00
|
||||
105 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.6375e+00
|
||||
106 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.6625e+00
|
||||
107 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.6875e+00
|
||||
108 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.7125e+00
|
||||
109 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.7375e+00
|
||||
110 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.7625e+00
|
||||
111 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.7875e+00
|
||||
112 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.8125e+00
|
||||
113 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.8375e+00
|
||||
114 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.8625e+00
|
||||
115 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.8875e+00
|
||||
116 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.9125e+00
|
||||
117 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.9375e+00
|
||||
118 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.9625e+00
|
||||
119 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.9875e+00
|
||||
120 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 3.0125e+00
|
||||
1 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.7500e-002
|
||||
2 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.2500e-002
|
||||
3 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.7500e-002
|
||||
4 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.1250e-001
|
||||
5 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.3750e-001
|
||||
6 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.6250e-001
|
||||
7 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.8750e-001
|
||||
8 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.1250e-001
|
||||
9 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.3750e-001
|
||||
10 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.6250e-001
|
||||
11 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.8750e-001
|
||||
12 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.1250e-001
|
||||
13 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.3750e-001
|
||||
14 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.6250e-001
|
||||
15 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.8750e-001
|
||||
16 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.1250e-001
|
||||
17 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.3750e-001
|
||||
18 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.6250e-001
|
||||
19 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.8750e-001
|
||||
20 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.1250e-001
|
||||
21 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.3750e-001
|
||||
22 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.6250e-001
|
||||
23 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.8750e-001
|
||||
24 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.1250e-001
|
||||
25 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.3750e-001
|
||||
26 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.6250e-001
|
||||
27 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.8750e-001
|
||||
28 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.1250e-001
|
||||
29 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.3750e-001
|
||||
30 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.6250e-001
|
||||
31 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.8750e-001
|
||||
32 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.1250e-001
|
||||
33 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.3750e-001
|
||||
34 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.6250e-001
|
||||
35 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.8750e-001
|
||||
36 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.1250e-001
|
||||
37 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.3750e-001
|
||||
38 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.6250e-001
|
||||
39 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.8750e-001
|
||||
40 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0125e+000
|
||||
41 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0375e+000
|
||||
42 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0625e+000
|
||||
43 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0875e+000
|
||||
44 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1125e+000
|
||||
45 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1375e+000
|
||||
46 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1625e+000
|
||||
47 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1875e+000
|
||||
48 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2125e+000
|
||||
49 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2375e+000
|
||||
50 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2625e+000
|
||||
51 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2875e+000
|
||||
52 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.3125e+000
|
||||
53 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.3375e+000
|
||||
54 9.9998e-004 1.2000e-003 2.0002e-004 0.0000e+000 1.3625e+000
|
||||
55 9.9993e-004 1.2000e-003 2.0007e-004 0.0000e+000 1.3875e+000
|
||||
56 9.9969e-004 1.2000e-003 2.0031e-004 0.0000e+000 1.4125e+000
|
||||
57 9.9860e-004 1.2000e-003 2.0140e-004 0.0000e+000 1.4375e+000
|
||||
58 9.9376e-004 1.2000e-003 2.0624e-004 0.0000e+000 1.4625e+000
|
||||
59 9.7266e-004 1.2000e-003 2.2734e-004 0.0000e+000 1.4875e+000
|
||||
60 8.8947e-004 1.2000e-003 3.1053e-004 0.0000e+000 1.5125e+000
|
||||
61 6.5396e-004 1.2000e-003 5.4604e-004 0.0000e+000 1.5375e+000
|
||||
62 3.1876e-004 1.2000e-003 8.8124e-004 0.0000e+000 1.5625e+000
|
||||
63 1.0663e-004 1.2000e-003 1.0934e-003 0.0000e+000 1.5875e+000
|
||||
64 2.9829e-005 1.2000e-003 1.1702e-003 0.0000e+000 1.6125e+000
|
||||
65 7.8763e-006 1.2000e-003 1.1921e-003 1.2216e-027 1.6375e+000
|
||||
66 2.0460e-006 1.2000e-003 1.1980e-003 1.8112e-025 1.6625e+000
|
||||
67 5.2878e-007 1.2000e-003 1.1995e-003 2.6557e-023 1.6875e+000
|
||||
68 1.3629e-007 1.2000e-003 1.1999e-003 3.9376e-021 1.7125e+000
|
||||
69 3.5021e-008 1.2000e-003 1.2000e-003 5.8912e-019 1.7375e+000
|
||||
70 8.9558e-009 1.2000e-003 1.2000e-003 8.8181e-017 1.7625e+000
|
||||
71 2.2719e-009 1.2000e-003 1.2000e-003 1.3080e-014 1.7875e+000
|
||||
72 5.6835e-010 1.2000e-003 1.2000e-003 1.9126e-012 1.8125e+000
|
||||
73 1.3869e-010 1.2000e-003 1.2000e-003 2.7576e-010 1.8375e+000
|
||||
74 3.2281e-011 1.2000e-003 1.1999e-003 3.9374e-008 1.8625e+000
|
||||
75 6.7673e-012 1.2000e-003 1.1890e-003 5.4946e-006 1.8875e+000
|
||||
76 8.0510e-013 1.2000e-003 7.0494e-004 2.4753e-004 1.9125e+000
|
||||
77 2.1968e-014 1.2000e-003 9.6079e-005 5.5196e-004 1.9375e+000
|
||||
78 4.1771e-016 1.2000e-003 9.1269e-006 5.9544e-004 1.9625e+000
|
||||
79 7.6748e-018 1.2000e-003 8.3782e-007 5.9958e-004 1.9875e+000
|
||||
80 1.4057e-019 1.2000e-003 7.6671e-008 5.9996e-004 2.0125e+000
|
||||
81 2.5740e-021 1.2000e-003 7.0147e-009 6.0000e-004 2.0375e+000
|
||||
82 4.7052e-023 1.2000e-003 6.4179e-010 6.0000e-004 2.0625e+000
|
||||
83 8.2642e-025 1.2000e-003 5.8721e-011 6.0000e-004 2.0875e+000
|
||||
84 0.0000e+000 1.2000e-003 5.3731e-012 6.0000e-004 2.1125e+000
|
||||
85 0.0000e+000 1.2000e-003 4.9168e-013 6.0000e-004 2.1375e+000
|
||||
86 0.0000e+000 1.2000e-003 4.4995e-014 6.0000e-004 2.1625e+000
|
||||
87 0.0000e+000 1.2000e-003 4.1178e-015 6.0000e-004 2.1875e+000
|
||||
88 0.0000e+000 1.2000e-003 3.7688e-016 6.0000e-004 2.2125e+000
|
||||
89 0.0000e+000 1.2000e-003 3.4497e-017 6.0000e-004 2.2375e+000
|
||||
90 0.0000e+000 1.2000e-003 3.1577e-018 6.0000e-004 2.2625e+000
|
||||
91 0.0000e+000 1.2000e-003 2.8907e-019 6.0000e-004 2.2875e+000
|
||||
92 0.0000e+000 1.2000e-003 2.6465e-020 6.0000e-004 2.3125e+000
|
||||
93 0.0000e+000 1.2000e-003 2.4231e-021 6.0000e-004 2.3375e+000
|
||||
94 0.0000e+000 1.2000e-003 2.2183e-022 6.0000e-004 2.3625e+000
|
||||
95 0.0000e+000 1.2000e-003 2.0287e-023 6.0000e-004 2.3875e+000
|
||||
96 0.0000e+000 1.2000e-003 1.8364e-024 6.0000e-004 2.4125e+000
|
||||
97 0.0000e+000 1.2000e-003 1.5102e-025 6.0000e-004 2.4375e+000
|
||||
98 0.0000e+000 1.2000e-003 0.0000e+000 6.0000e-004 2.4625e+000
|
||||
99 0.0000e+000 1.2000e-003 0.0000e+000 6.0000e-004 2.4875e+000
|
||||
100 0.0000e+000 1.2000e-003 0.0000e+000 6.0000e-004 2.5125e+000
|
||||
|
||||
227
ex11trn.sel
227
ex11trn.sel
@ -1,125 +1,102 @@
|
||||
step Na Cl K Ca Pore_vol
|
||||
-99 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.2500e-02
|
||||
-99 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.2500e-02
|
||||
1 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.7500e-02
|
||||
0 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.2500e-02
|
||||
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 3.0997e-22 2.0000e-04 0.0000e+00 2.1250e-01
|
||||
9 1.0000e-03 1.5009e-17 2.0000e-04 0.0000e+00 2.3750e-01
|
||||
10 1.0000e-03 6.3378e-15 2.0000e-04 0.0000e+00 2.6250e-01
|
||||
11 1.0000e-03 4.4948e-13 2.0000e-04 0.0000e+00 2.8750e-01
|
||||
12 1.0000e-03 1.1487e-11 2.0000e-04 0.0000e+00 3.1250e-01
|
||||
13 1.0000e-03 1.5022e-10 2.0000e-04 0.0000e+00 3.3750e-01
|
||||
14 1.0000e-03 1.2225e-09 2.0000e-04 0.0000e+00 3.6250e-01
|
||||
15 1.0000e-03 6.9925e-09 2.0000e-04 0.0000e+00 3.8750e-01
|
||||
16 1.0000e-03 3.0480e-08 2.0000e-04 0.0000e+00 4.1250e-01
|
||||
17 1.0000e-03 1.0717e-07 2.0000e-04 0.0000e+00 4.3750e-01
|
||||
18 1.0000e-03 3.1679e-07 2.0000e-04 0.0000e+00 4.6250e-01
|
||||
19 1.0000e-03 8.1192e-07 2.0000e-04 0.0000e+00 4.8750e-01
|
||||
20 1.0000e-03 1.8478e-06 2.0000e-04 0.0000e+00 5.1250e-01
|
||||
21 1.0000e-03 3.8042e-06 2.0000e-04 0.0000e+00 5.3750e-01
|
||||
22 1.0000e-03 7.1918e-06 2.0000e-04 0.0000e+00 5.6250e-01
|
||||
23 1.0000e-03 1.2635e-05 2.0000e-04 0.0000e+00 5.8750e-01
|
||||
24 1.0000e-03 2.0834e-05 2.0000e-04 0.0000e+00 6.1250e-01
|
||||
25 1.0000e-03 3.2507e-05 2.0000e-04 0.0000e+00 6.3750e-01
|
||||
26 1.0000e-03 4.8325e-05 2.0000e-04 0.0000e+00 6.6250e-01
|
||||
27 1.0000e-03 6.8844e-05 2.0000e-04 0.0000e+00 6.8750e-01
|
||||
28 1.0000e-03 9.4449e-05 2.0000e-04 0.0000e+00 7.1250e-01
|
||||
29 1.0000e-03 1.2532e-04 2.0000e-04 0.0000e+00 7.3750e-01
|
||||
30 1.0000e-03 1.6140e-04 2.0000e-04 0.0000e+00 7.6250e-01
|
||||
31 1.0000e-03 2.0242e-04 2.0000e-04 0.0000e+00 7.8750e-01
|
||||
32 1.0000e-03 2.4790e-04 2.0000e-04 0.0000e+00 8.1250e-01
|
||||
33 9.9999e-04 2.9719e-04 2.0001e-04 0.0000e+00 8.3750e-01
|
||||
34 9.9999e-04 3.4951e-04 2.0001e-04 0.0000e+00 8.6250e-01
|
||||
35 9.9998e-04 4.0403e-04 2.0002e-04 0.0000e+00 8.8750e-01
|
||||
36 9.9996e-04 4.5987e-04 2.0004e-04 0.0000e+00 9.1250e-01
|
||||
37 9.9993e-04 5.1616e-04 2.0007e-04 0.0000e+00 9.3750e-01
|
||||
38 9.9988e-04 5.7209e-04 2.0012e-04 0.0000e+00 9.6250e-01
|
||||
39 9.9979e-04 6.2694e-04 2.0021e-04 0.0000e+00 9.8750e-01
|
||||
40 9.9964e-04 6.8006e-04 2.0036e-04 0.0000e+00 1.0125e+00
|
||||
41 9.9940e-04 7.3093e-04 2.0060e-04 0.0000e+00 1.0375e+00
|
||||
42 9.9902e-04 7.7913e-04 2.0098e-04 0.0000e+00 1.0625e+00
|
||||
43 9.9842e-04 8.2437e-04 2.0158e-04 0.0000e+00 1.0875e+00
|
||||
44 9.9749e-04 8.6644e-04 2.0251e-04 0.0000e+00 1.1125e+00
|
||||
45 9.9606e-04 9.0523e-04 2.0394e-04 0.0000e+00 1.1375e+00
|
||||
46 9.9390e-04 9.4071e-04 2.0610e-04 0.0000e+00 1.1625e+00
|
||||
47 9.9067e-04 9.7294e-04 2.0933e-04 0.0000e+00 1.1875e+00
|
||||
48 9.8590e-04 1.0020e-03 2.1410e-04 0.0000e+00 1.2125e+00
|
||||
49 9.7896e-04 1.0281e-03 2.2104e-04 0.0000e+00 1.2375e+00
|
||||
50 9.6900e-04 1.0513e-03 2.3100e-04 0.0000e+00 1.2625e+00
|
||||
51 9.5496e-04 1.0718e-03 2.4504e-04 0.0000e+00 1.2875e+00
|
||||
52 9.3563e-04 1.0899e-03 2.6437e-04 0.0000e+00 1.3125e+00
|
||||
53 9.0974e-04 1.1058e-03 2.9026e-04 0.0000e+00 1.3375e+00
|
||||
54 8.7620e-04 1.1196e-03 3.2380e-04 0.0000e+00 1.3625e+00
|
||||
55 8.3445e-04 1.1316e-03 3.6555e-04 0.0000e+00 1.3875e+00
|
||||
56 7.8479e-04 1.1420e-03 4.1521e-04 0.0000e+00 1.4125e+00
|
||||
57 7.2845e-04 1.1510e-03 4.7155e-04 3.5277e-28 1.4375e+00
|
||||
58 6.6747e-04 1.1587e-03 5.3253e-04 4.2108e-26 1.4625e+00
|
||||
59 6.0423e-04 1.1652e-03 5.9577e-04 2.1113e-24 1.4875e+00
|
||||
60 5.4107e-04 1.1708e-03 6.5893e-04 9.1531e-23 1.5125e+00
|
||||
61 4.7992e-04 1.1756e-03 7.2008e-04 3.5143e-21 1.5375e+00
|
||||
62 4.2217e-04 1.1796e-03 7.7783e-04 1.2072e-19 1.5625e+00
|
||||
63 3.6873e-04 1.1830e-03 8.3127e-04 3.6941e-18 1.5875e+00
|
||||
64 3.2004e-04 1.1859e-03 8.7996e-04 1.0357e-16 1.6125e+00
|
||||
65 2.7623e-04 1.1883e-03 9.2377e-04 2.6573e-15 1.6375e+00
|
||||
66 2.3720e-04 1.1903e-03 9.6280e-04 6.2721e-14 1.6625e+00
|
||||
67 2.0268e-04 1.1920e-03 9.9732e-04 1.4041e-12 1.6875e+00
|
||||
68 1.7232e-04 1.1934e-03 1.0277e-03 2.9709e-11 1.7125e+00
|
||||
69 1.4570e-04 1.1945e-03 1.0543e-03 5.8657e-10 1.7375e+00
|
||||
70 1.2238e-04 1.1955e-03 1.0776e-03 1.1507e-08 1.7625e+00
|
||||
71 1.0193e-04 1.1963e-03 1.0977e-03 2.0826e-07 1.7875e+00
|
||||
72 8.3815e-05 1.1970e-03 1.1095e-03 3.3299e-06 1.8125e+00
|
||||
73 6.6682e-05 1.1975e-03 1.0249e-03 5.4190e-05 1.8375e+00
|
||||
74 5.0532e-05 1.1980e-03 7.3505e-04 2.0721e-04 1.8625e+00
|
||||
75 3.8797e-05 1.1983e-03 5.3569e-04 3.1276e-04 1.8875e+00
|
||||
76 3.0077e-05 1.1986e-03 4.0212e-04 3.8390e-04 1.9125e+00
|
||||
77 2.3445e-05 1.1989e-03 3.0685e-04 4.3485e-04 1.9375e+00
|
||||
78 1.8340e-05 1.1991e-03 2.3662e-04 4.7252e-04 1.9625e+00
|
||||
79 1.4384e-05 1.1993e-03 1.8380e-04 5.0091e-04 1.9875e+00
|
||||
80 1.1303e-05 1.1994e-03 1.4355e-04 5.2257e-04 2.0125e+00
|
||||
81 8.8949e-06 1.1995e-03 1.1260e-04 5.3925e-04 2.0375e+00
|
||||
82 7.0081e-06 1.1996e-03 8.8613e-05 5.5219e-04 2.0625e+00
|
||||
83 5.5269e-06 1.1997e-03 6.9934e-05 5.6227e-04 2.0875e+00
|
||||
84 4.3622e-06 1.1997e-03 5.5321e-05 5.7016e-04 2.1125e+00
|
||||
85 3.4452e-06 1.1998e-03 4.3847e-05 5.7635e-04 2.1375e+00
|
||||
86 2.7225e-06 1.1998e-03 3.4813e-05 5.8123e-04 2.1625e+00
|
||||
87 2.1523e-06 1.1999e-03 2.7680e-05 5.8508e-04 2.1875e+00
|
||||
88 1.7023e-06 1.1999e-03 2.2038e-05 5.8813e-04 2.2125e+00
|
||||
89 1.3467e-06 1.1999e-03 1.7565e-05 5.9054e-04 2.2375e+00
|
||||
90 1.0658e-06 1.1999e-03 1.4014e-05 5.9246e-04 2.2625e+00
|
||||
91 8.4359e-07 1.1999e-03 1.1192e-05 5.9398e-04 2.2875e+00
|
||||
92 6.6787e-07 1.2000e-03 8.9443e-06 5.9519e-04 2.3125e+00
|
||||
93 5.2883e-07 1.2000e-03 7.1535e-06 5.9616e-04 2.3375e+00
|
||||
94 4.1880e-07 1.2000e-03 5.7250e-06 5.9693e-04 2.3625e+00
|
||||
95 3.3169e-07 1.2000e-03 4.5844e-06 5.9754e-04 2.3875e+00
|
||||
96 2.6273e-07 1.2000e-03 3.6730e-06 5.9803e-04 2.4125e+00
|
||||
97 2.0811e-07 1.2000e-03 2.9442e-06 5.9842e-04 2.4375e+00
|
||||
98 1.6486e-07 1.2000e-03 2.3611e-06 5.9874e-04 2.4625e+00
|
||||
99 1.3060e-07 1.2000e-03 1.8942e-06 5.9899e-04 2.4875e+00
|
||||
100 1.0347e-07 1.2000e-03 1.5202e-06 5.9919e-04 2.5125e+00
|
||||
101 8.1970e-08 1.2000e-03 1.2205e-06 5.9935e-04 2.5375e+00
|
||||
102 6.4939e-08 1.2000e-03 9.8015e-07 5.9948e-04 2.5625e+00
|
||||
103 5.1446e-08 1.2000e-03 7.8736e-07 5.9958e-04 2.5875e+00
|
||||
104 4.0756e-08 1.2000e-03 6.3266e-07 5.9966e-04 2.6125e+00
|
||||
105 3.2287e-08 1.2000e-03 5.0848e-07 5.9973e-04 2.6375e+00
|
||||
106 2.5577e-08 1.2000e-03 4.0877e-07 5.9978e-04 2.6625e+00
|
||||
107 2.0260e-08 1.2000e-03 3.2868e-07 5.9983e-04 2.6875e+00
|
||||
108 1.6048e-08 1.2000e-03 2.6433e-07 5.9986e-04 2.7125e+00
|
||||
109 1.2712e-08 1.2000e-03 2.1262e-07 5.9989e-04 2.7375e+00
|
||||
110 1.0068e-08 1.2000e-03 1.7105e-07 5.9991e-04 2.7625e+00
|
||||
111 7.9740e-09 1.2000e-03 1.3763e-07 5.9993e-04 2.7875e+00
|
||||
112 6.3151e-09 1.2000e-03 1.1076e-07 5.9994e-04 2.8125e+00
|
||||
113 5.0010e-09 1.2000e-03 8.9141e-08 5.9995e-04 2.8375e+00
|
||||
114 3.9601e-09 1.2000e-03 7.1753e-08 5.9996e-04 2.8625e+00
|
||||
115 3.1357e-09 1.2000e-03 5.7764e-08 5.9997e-04 2.8875e+00
|
||||
116 2.4828e-09 1.2000e-03 4.6507e-08 5.9998e-04 2.9125e+00
|
||||
117 1.9657e-09 1.2000e-03 3.7447e-08 5.9998e-04 2.9375e+00
|
||||
118 1.5562e-09 1.2000e-03 3.0156e-08 5.9998e-04 2.9625e+00
|
||||
119 1.2319e-09 1.2000e-03 2.4286e-08 5.9999e-04 2.9875e+00
|
||||
120 9.7513e-10 1.2000e-03 1.9560e-08 5.9999e-04 3.0125e+00
|
||||
step Na Cl K Ca Pore_vol
|
||||
0 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.250000000000e-002
|
||||
1 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 3.750000000000e-002
|
||||
2 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 6.250000000000e-002
|
||||
3 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 8.750000000000e-002
|
||||
4 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.125000000000e-001
|
||||
5 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.375000000000e-001
|
||||
6 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.625000000000e-001
|
||||
7 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.875000000000e-001
|
||||
8 1.000000000001e-003 3.099695935214e-022 2.000000000001e-004 0.000000000000e+000 2.125000000000e-001
|
||||
9 1.000000000001e-003 1.500903350308e-017 2.000000000001e-004 0.000000000000e+000 2.375000000000e-001
|
||||
10 1.000000000001e-003 6.337810057702e-015 2.000000000001e-004 0.000000000000e+000 2.625000000000e-001
|
||||
11 1.000000000001e-003 4.494806171135e-013 2.000000000001e-004 0.000000000000e+000 2.875000000000e-001
|
||||
12 1.000000000001e-003 1.148716182463e-011 2.000000000001e-004 0.000000000000e+000 3.125000000000e-001
|
||||
13 1.000000000001e-003 1.502206811008e-010 2.000000000001e-004 0.000000000000e+000 3.375000000000e-001
|
||||
14 1.000000000001e-003 1.222542811896e-009 2.000000000001e-004 0.000000000000e+000 3.625000000000e-001
|
||||
15 1.000000000001e-003 6.992469583245e-009 2.000000000001e-004 0.000000000000e+000 3.875000000000e-001
|
||||
16 1.000000000001e-003 3.048043440193e-008 2.000000000001e-004 0.000000000000e+000 4.125000000000e-001
|
||||
17 1.000000000001e-003 1.071736884871e-007 2.000000000002e-004 0.000000000000e+000 4.375000000000e-001
|
||||
18 1.000000000000e-003 3.167880505853e-007 2.000000000003e-004 0.000000000000e+000 4.625000000000e-001
|
||||
19 9.999999999998e-004 8.119152403767e-007 2.000000000008e-004 0.000000000000e+000 4.875000000000e-001
|
||||
20 9.999999999970e-004 1.847753784005e-006 2.000000000036e-004 0.000000000000e+000 5.125000000000e-001
|
||||
21 9.999999999829e-004 3.804229075498e-006 2.000000000177e-004 0.000000000000e+000 5.375000000000e-001
|
||||
22 9.999999999206e-004 7.191769366289e-006 2.000000000799e-004 0.000000000000e+000 5.625000000000e-001
|
||||
23 9.999999996780e-004 1.263506022275e-005 2.000000003224e-004 0.000000000000e+000 5.875000000000e-001
|
||||
24 9.999999988272e-004 2.083413717060e-005 2.000000011730e-004 0.000000000000e+000 6.125000000000e-001
|
||||
25 9.999999961121e-004 3.250742767487e-005 2.000000038879e-004 0.000000000000e+000 6.375000000000e-001
|
||||
26 9.999999881426e-004 4.832522920511e-005 2.000000118570e-004 0.000000000000e+000 6.625000000000e-001
|
||||
27 9.999999664326e-004 6.884373211801e-005 2.000000335675e-004 0.000000000000e+000 6.875000000000e-001
|
||||
28 9.999999111052e-004 9.444901160182e-005 2.000000888945e-004 0.000000000000e+000 7.125000000000e-001
|
||||
29 9.999997782999e-004 1.253179893806e-004 2.000002216982e-004 0.000000000000e+000 7.375000000000e-001
|
||||
30 9.999994762263e-004 1.614000573130e-004 2.000005237710e-004 0.000000000000e+000 7.625000000000e-001
|
||||
31 9.999988216501e-004 2.024196971828e-004 2.000011783463e-004 0.000000000000e+000 7.875000000000e-001
|
||||
32 9.999974639175e-004 2.478976466358e-004 2.000025360779e-004 0.000000000000e+000 8.125000000000e-001
|
||||
33 9.999947567692e-004 2.971862880205e-004 2.000052432252e-004 0.000000000000e+000 8.375000000000e-001
|
||||
34 9.999895484272e-004 3.495140484273e-004 2.000104515661e-004 0.000000000000e+000 8.625000000000e-001
|
||||
35 9.999798465377e-004 4.040335770961e-004 2.000201534545e-004 0.000000000000e+000 8.875000000000e-001
|
||||
36 9.999622949272e-004 4.598690859741e-004 2.000377050640e-004 0.000000000000e+000 9.125000000000e-001
|
||||
37 9.999313715085e-004 5.161592448416e-004 2.000686284816e-004 0.000000000000e+000 9.375000000000e-001
|
||||
38 9.998781779316e-004 5.720931802486e-004 2.001218220576e-004 0.000000000000e+000 9.625000000000e-001
|
||||
39 9.997886375191e-004 6.269382550206e-004 2.002113624691e-004 0.000000000000e+000 9.875000000000e-001
|
||||
40 9.996408433074e-004 6.800592808319e-004 2.003591566810e-004 0.000000000000e+000 1.012500000000e+000
|
||||
41 9.994011963369e-004 7.309295762323e-004 2.005988036505e-004 0.000000000000e+000 1.037500000000e+000
|
||||
42 9.990188397468e-004 7.791348087967e-004 2.009811602397e-004 0.000000000000e+000 1.062500000000e+000
|
||||
43 9.984177242045e-004 8.243708674752e-004 2.015822757811e-004 0.000000000000e+000 1.087500000000e+000
|
||||
44 9.974854438368e-004 8.664371340741e-004 2.025145561487e-004 0.000000000000e+000 1.112500000000e+000
|
||||
45 9.960577962298e-004 9.052265038234e-004 2.039422037552e-004 0.000000000000e+000 1.137500000000e+000
|
||||
46 9.938979443520e-004 9.407133877485e-004 2.061020556313e-004 0.000000000000e+000 1.162500000000e+000
|
||||
47 9.906693141040e-004 9.729407531501e-004 2.093306858788e-004 0.000000000000e+000 1.187500000000e+000
|
||||
48 9.859023890758e-004 1.002007055047e-003 2.140976109065e-004 0.000000000000e+000 1.212500000000e+000
|
||||
49 9.789581342800e-004 1.028053705197e-003 2.210418657019e-004 0.000000000000e+000 1.237500000000e+000
|
||||
50 9.689960020447e-004 1.051253532901e-003 2.310039979368e-004 0.000000000000e+000 1.262500000000e+000
|
||||
51 9.549633406191e-004 1.071800523379e-003 2.450366593620e-004 0.000000000000e+000 1.287500000000e+000
|
||||
52 9.356347611896e-004 1.089900980031e-003 2.643652387912e-004 0.000000000000e+000 1.312500000000e+000
|
||||
53 9.097384556518e-004 1.105766147280e-003 2.902615443288e-004 0.000000000000e+000 1.337500000000e+000
|
||||
54 8.761960791077e-004 1.119606249493e-003 3.238039208726e-004 0.000000000000e+000 1.362500000000e+000
|
||||
55 8.344533162911e-004 1.131625845339e-003 3.655466836889e-004 0.000000000000e+000 1.387500000000e+000
|
||||
56 7.847919483098e-004 1.142020362046e-003 4.152080516700e-004 0.000000000000e+000 1.412500000000e+000
|
||||
57 7.284538180972e-004 1.150973656036e-003 4.715461818823e-004 3.527691327785e-028 1.437500000000e+000
|
||||
58 6.674661085728e-004 1.158656441395e-003 5.325338914065e-004 4.210830213867e-026 1.462500000000e+000
|
||||
59 6.042301539949e-004 1.165225432017e-003 5.957698459843e-004 2.111263595520e-024 1.487500000000e+000
|
||||
60 5.410706823262e-004 1.170823053924e-003 6.589293176528e-004 9.153151825903e-023 1.512500000000e+000
|
||||
61 4.799176852845e-004 1.175577598780e-003 7.200823146944e-004 3.514329610546e-021 1.537500000000e+000
|
||||
62 4.221746161474e-004 1.179603706072e-003 7.778253838313e-004 1.207212911796e-019 1.562500000000e+000
|
||||
63 3.687296676774e-004 1.183003078327e-003 8.312703323011e-004 3.694069939282e-018 1.587500000000e+000
|
||||
64 3.200377921536e-004 1.185865350145e-003 8.799622078245e-004 1.035721394428e-016 1.612500000000e+000
|
||||
65 2.762284275372e-004 1.188269047044e-003 9.237715724357e-004 2.657315704079e-015 1.637500000000e+000
|
||||
66 2.371960301433e-004 1.190282583742e-003 9.628039697093e-004 6.272118966951e-014 1.662500000000e+000
|
||||
67 2.026802537178e-004 1.191965263410e-003 9.973197434519e-004 1.404107859393e-012 1.687500000000e+000
|
||||
68 1.723175271426e-004 1.193368249525e-003 1.027682413416e-003 2.970942511569e-011 1.712500000000e+000
|
||||
69 1.456986432175e-004 1.194535490349e-003 1.054300183622e-003 5.865690677708e-010 1.737500000000e+000
|
||||
70 1.223834613831e-004 1.195504582884e-003 1.077593525039e-003 1.150677796598e-008 1.762500000000e+000
|
||||
71 1.019262234261e-004 1.196307568531e-003 1.097657248009e-003 2.082642713301e-007 1.787500000000e+000
|
||||
72 8.381479862784e-005 1.196971656899e-003 1.109525482812e-003 3.329859268700e-006 1.812500000000e+000
|
||||
73 6.668224772913e-005 1.197519877322e-003 1.024937217503e-003 5.419026737413e-005 1.837500000000e+000
|
||||
74 5.053198030740e-005 1.197971659938e-003 7.350507168382e-004 2.072086514207e-004 1.862500000000e+000
|
||||
75 3.879701101061e-005 1.198343349753e-003 5.356918172487e-004 3.127555858660e-004 1.887500000000e+000
|
||||
76 3.007678125634e-005 1.198648658204e-003 4.021188022964e-004 3.839022082205e-004 1.912500000000e+000
|
||||
77 2.344463396945e-005 1.198899057198e-003 3.068522378227e-004 4.348515641016e-004 1.937500000000e+000
|
||||
78 1.834047853706e-005 1.199104120994e-003 2.366187850151e-004 4.725203682222e-004 1.962500000000e+000
|
||||
79 1.438416241054e-005 1.199271821253e-003 1.838015688635e-004 5.009071343616e-004 1.987500000000e+000
|
||||
80 1.130287480376e-005 1.199408780438e-003 1.435541335214e-004 5.225714958364e-004 2.012500000000e+000
|
||||
81 8.894853586721e-006 1.199520488471e-003 1.125953623369e-004 5.392548920374e-004 2.037500000000e+000
|
||||
82 7.008145405263e-006 1.199611487223e-003 8.861328604998e-005 5.521892842718e-004 2.062500000000e+000
|
||||
83 5.526939417495e-006 1.199685527006e-003 6.993373946413e-005 5.622696605587e-004 2.087500000000e+000
|
||||
84 4.362237112771e-006 1.199745698858e-003 5.532050296936e-005 5.701586299586e-004 2.112500000000e+000
|
||||
85 3.445231408136e-006 1.199794545990e-003 4.384740194449e-005 5.763536833234e-004 2.137500000000e+000
|
||||
86 2.722483451924e-006 1.199834157394e-003 3.481279215853e-005 5.812323621945e-004 2.162500000000e+000
|
||||
87 2.152343598662e-006 1.199866246232e-003 2.768046289400e-005 5.850835967535e-004 2.187500000000e+000
|
||||
88 1.702259794937e-006 1.199892215323e-003 2.203774523396e-005 5.881299974854e-004 2.212500000000e+000
|
||||
89 1.346732993952e-006 1.199913211686e-003 1.756522015977e-005 5.905440234230e-004 2.237500000000e+000
|
||||
90 1.065752132321e-006 1.199930171882e-003 1.401446561895e-005 5.924598911243e-004 2.262500000000e+000
|
||||
91 8.435890067651e-007 1.199943859609e-003 1.119149949798e-005 5.939824557476e-004 2.287500000000e+000
|
||||
92 6.678658674970e-007 1.199954896813e-003 8.944331558137e-006 5.951939012871e-004 2.312500000000e+000
|
||||
93 5.288312413438e-007 1.199963789378e-003 7.153523569680e-006 5.961588225944e-004 2.337500000000e+000
|
||||
94 4.187957150894e-007 1.199970948301e-003 5.724978837426e-006 5.969281127237e-004 2.362500000000e+000
|
||||
95 3.316912047505e-007 1.199976707113e-003 4.584400903362e-006 5.975419539459e-004 2.387500000000e+000
|
||||
96 2.627259384113e-007 1.199981336185e-003 3.673012801159e-006 5.980321306302e-004 2.412500000000e+000
|
||||
97 2.081138742758e-007 1.199985054462e-003 2.944235273407e-006 5.984238254261e-004 2.437500000000e+000
|
||||
98 1.648621675745e-007 1.199988039067e-003 2.361099114094e-006 5.987370193592e-004 2.462500000000e+000
|
||||
99 1.306040136021e-007 1.199990433149e-003 1.894222567902e-006 5.989875867092e-004 2.487500000000e+000
|
||||
100 1.034670313119e-007 1.199992352295e-003 1.520225705677e-006 5.991881536315e-004 2.512500000000e+000
|
||||
|
||||
128
ex12
128
ex12
@ -1,45 +1,55 @@
|
||||
TITLE Example 12.--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.
|
||||
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
|
||||
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
|
||||
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 1-20 0.001 mM KCl
|
||||
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 1-20
|
||||
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
|
||||
TRANSPORT # Make column temperature 0C, displace Cl
|
||||
-cells 20
|
||||
-shifts 19
|
||||
-flow_d forward
|
||||
-bcon flux flux
|
||||
-length 1.0
|
||||
-disp 0.0 # No dispersion
|
||||
-diffc 0.0 # No diffusion
|
||||
-thermal_diffusion 1.0 # No retardation for heat
|
||||
PRINT
|
||||
-reset false
|
||||
-echo true
|
||||
-selected_output 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
|
||||
@ -48,31 +58,55 @@ SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
|
||||
pe 12.0 O2(g) -0.67
|
||||
Na 24.e-3
|
||||
Cl 24.e-3
|
||||
SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond)
|
||||
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 20
|
||||
NaX 0.048
|
||||
TRANSPORT # Diffuse 24C, NaCl solution from column end
|
||||
EXCHANGE 58-60
|
||||
NaX 0.048
|
||||
PRINT
|
||||
-selected_output true
|
||||
TRANSPORT # Diffuse 24C, NaCl solution from column end
|
||||
-shifts 1
|
||||
-flow_d diffusion
|
||||
-bcon constant closed
|
||||
-thermal_diffusion 3.0 # heat is retarded equal to Na
|
||||
-diffc 0.3e-9 # m^2/s
|
||||
-timest 1.0e+10 # 317 years, 19 substeps will be used
|
||||
SELECTED_OUTPUT
|
||||
-file ex12.sel
|
||||
-high_precision true
|
||||
-reset false
|
||||
-dist true
|
||||
-temp true
|
||||
USER_PUNCH
|
||||
-head Na_mmol K_mmol Cl_mmol
|
||||
10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
|
||||
END
|
||||
|
||||
|
||||
-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 Example 12
|
||||
-headings Na Cl Temp Analytical
|
||||
-chart_title "Diffusion of Solutes and Heat"
|
||||
-axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER", "DEGREES CELCIUS"
|
||||
-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
|
||||
78
ex12.out
78
ex12.out
@ -20,79 +20,35 @@ Reading input data for simulation 1.
|
||||
------------------------------------
|
||||
|
||||
TITLE Example 12.--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.
|
||||
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
|
||||
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
|
||||
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 1-20 0.001 mM KCl
|
||||
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 1-20
|
||||
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
|
||||
TRANSPORT # Make column temperature 0C, displace Cl
|
||||
cells 20
|
||||
shifts 19
|
||||
flow_direction forward
|
||||
bcond flux flux
|
||||
length 1.0
|
||||
disp 0.0 # No dispersion
|
||||
diffc 0.0 # No diffusion
|
||||
thermal_diffusion 1.0 # No retardation for heat
|
||||
PRINT
|
||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
|
||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
||||
reset false
|
||||
END
|
||||
SOLUTION 0 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 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
|
||||
TRANSPORT # Diffuse 24C, NaCl solution from column end
|
||||
shifts 1
|
||||
flow_direction diffusion
|
||||
bcond constant closed
|
||||
thermal_diffusion 3.0 # heat is retarded equal to Na
|
||||
diffc 0.3e-9 # m^2/s
|
||||
timest 1.0e+10 # 317 years, 19 substeps will be used
|
||||
SELECTED_OUTPUT
|
||||
file ex12.sel
|
||||
high_precision true
|
||||
reset false
|
||||
distance true
|
||||
temperature true
|
||||
USER_PUNCH
|
||||
heading Na_mmol K_mmol Cl_mmol
|
||||
10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
|
||||
END
|
||||
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.
|
||||
|
||||
166
ex12.sel
166
ex12.sel
@ -1,44 +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
|
||||
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
1.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
3.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
4.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
5.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
6.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
7.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
8.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
9.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
10.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
11.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
12.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
13.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
14.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
15.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
16.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+01 0.000000000000e+00
|
||||
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000011e+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 1.686181416183e+01 7.138185829954e+00 2.011377529332e+01
|
||||
1.5 6.421492325960e+00 6.421492342605e+00 1.757850764419e+01 1.294968671951e+01
|
||||
2.5 1.759908541854e+00 1.759908557217e+00 2.224009143310e+01 7.342808261321e+00
|
||||
3.5 3.571924631562e-01 3.571924666813e-01 2.364280752814e+01 3.623408283684e+00
|
||||
4.5 5.490209781370e-02 5.490209803284e-02 2.394509789975e+01 1.538555967129e+00
|
||||
5.5 6.484238380348e-03 6.484238322321e-03 2.399351576096e+01 5.556625533113e-01
|
||||
6.5 5.926340095484e-04 5.926339925242e-04 2.399940736589e+01 1.684990632469e-01
|
||||
7.5 4.190926756604e-05 4.190926525098e-05 2.399995809081e+01 4.224784404205e-02
|
||||
8.5 2.276345750780e-06 2.276345548544e-06 2.399999772378e+01 8.664946370896e-03
|
||||
9.5 1.396593677778e-07 1.396593266669e-07 2.399999986047e+01 2.055609847093e-03
|
||||
10.5 1.138869021831e-06 1.138868368162e-06 2.399999886126e+01 4.374443607427e-03
|
||||
11.5 2.090811414205e-05 2.090810331640e-05 2.399997909200e+01 2.044715368548e-02
|
||||
12.5 2.951795282278e-04 2.951793938632e-04 2.399970482062e+01 7.995922685941e-02
|
||||
13.5 3.221164570742e-03 3.221163321493e-03 2.399677883642e+01 2.567109777341e-01
|
||||
14.5 2.715473190226e-02 2.715472330369e-02 2.397284527578e+01 6.850286499844e-01
|
||||
15.5 1.753541123879e-01 1.753540697298e-01 2.382464592813e+01 1.533872870596e+00
|
||||
16.5 8.525032220200e-01 8.525030769816e-01 2.314749691920e+01 2.902126148041e+00
|
||||
17.5 3.032149931402e+00 3.032149625514e+00 2.096785036949e+01 4.663139220104e+00
|
||||
18.5 7.550952821146e+00 7.550952502688e+00 1.644904749357e+01 6.385483516941e+00
|
||||
19.5 1.235834674495e+01 1.235834658501e+01 1.164165341481e+01 7.468268986482e+00
|
||||
-99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
|
||||
-99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
|
||||
-99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
|
||||
0.166667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
0.499999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
0.833333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
1.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
1.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
1.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
2.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
2.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
2.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
3.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
3.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
3.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
4.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
4.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
4.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
5.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
5.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
5.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
6.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
6.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
6.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
7.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
7.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
7.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
8.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
8.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
8.83332 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
9.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
9.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
9.83332 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
10.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
10.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
10.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
11.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
11.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
11.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
12.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
12.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
12.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
13.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
13.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
13.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
14.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
14.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
14.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
15.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
15.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
15.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
16.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
16.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
16.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
17.1666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
17.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
17.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
18.1666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
18.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
18.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
19.1666 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
|
||||
19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
|
||||
19.8333 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
|
||||
0.166667 2.173421535788e+001 2.173421536215e+001 2.265784634987e+000 2.269804797038e+001
|
||||
0.499999 1.732877881413e+001 1.732877883101e+001 6.671221161461e+000 2.011807085425e+001
|
||||
0.833333 1.328084086748e+001 1.328084090220e+001 1.071915908712e+001 1.760856603219e+001
|
||||
1.16667 9.764795286473e+000 9.764795340311e+000 1.423520464732e+001 1.521227157420e+001
|
||||
1.5 6.876991640216e+000 6.876991708398e+000 1.712300827879e+001 1.296595961062e+001
|
||||
1.83333 4.633455928133e+000 4.633456001521e+000 1.936654398618e+001 1.089879733971e+001
|
||||
2.16666 2.983966658034e+000 2.983966727069e+000 2.101603326175e+001 9.031344427837e+000
|
||||
2.5 1.835677067050e+000 1.835677125017e+000 2.216432286524e+001 7.375229710947e+000
|
||||
2.83333 1.078314727713e+000 1.078314771866e+000 2.292168521994e+001 5.933476222868e+000
|
||||
3.16666 6.047305557783e-001 6.047305866560e-001 2.339526940664e+001 4.701379781834e+000
|
||||
3.5 3.237709470080e-001 3.237709670136e-001 2.367622902763e+001 3.667800399962e+000
|
||||
3.83333 1.655104664086e-001 1.655104784988e-001 2.383448951733e+001 2.816701882849e+000
|
||||
4.16666 8.080257204240e-002 8.080257889296e-002 2.391919741792e+001 2.128773573948e+000
|
||||
4.5 3.768568646672e-002 3.768569012054e-002 2.396231430751e+001 1.582986272156e+000
|
||||
4.83333 1.679767756894e-002 1.679767940908e-002 2.398320231887e+001 1.157966472264e+000
|
||||
5.16666 7.158752063679e-003 7.158752941003e-003 2.399284124583e+001 8.331126368309e-001
|
||||
5.49999 2.918449214332e-003 2.918449611132e-003 2.399708154953e+001 5.894176946331e-001
|
||||
5.83333 1.138722696040e-003 1.138722866585e-003 2.399886127655e+001 4.099979928619e-001
|
||||
6.16666 4.254688736287e-004 4.254689433885e-004 2.399957453067e+001 2.803568840121e-001
|
||||
6.49999 1.523139982618e-004 1.523140254535e-004 2.399984768573e+001 1.884293356562e-001
|
||||
6.83333 5.227267557720e-005 5.227268568918e-005 2.399994772716e+001 1.244625136570e-001
|
||||
7.16666 1.720732480116e-005 1.720732839255e-005 2.399998279259e+001 8.078763518360e-002
|
||||
7.49999 5.436192373459e-006 5.436193592827e-006 2.399999456377e+001 5.153271367650e-002
|
||||
7.83333 1.649130959657e-006 1.649131355792e-006 2.399999835086e+001 3.231654723609e-002
|
||||
8.16666 4.806491381349e-007 4.806492613754e-007 2.399999951936e+001 1.995365519783e-002
|
||||
8.49999 1.346725366297e-007 1.346725733799e-007 2.399999986535e+001 1.218958904149e-002
|
||||
8.83332 3.634765898121e-008 3.634766951239e-008 2.399999996368e+001 7.477287155035e-003
|
||||
9.16666 9.688623034758e-009 9.688626015705e-009 2.399999999035e+001 4.798487469940e-003
|
||||
9.49999 3.521368975345e-009 3.521370119087e-009 2.399999999651e+001 3.529761276507e-003
|
||||
9.83332 5.266906600210e-009 5.266908249078e-009 2.399999999477e+001 3.350250040820e-003
|
||||
10.1667 1.826871464229e-008 1.826871999928e-008 2.399999998177e+001 4.187235208032e-003
|
||||
10.5 6.734356349056e-008 6.734358208535e-008 2.399999993269e+001 6.195716013759e-003
|
||||
10.8333 2.402639314420e-007 2.402639938261e-007 2.399999975976e+001 9.768664012937e-003
|
||||
11.1667 8.242843018529e-007 8.242845025552e-007 2.399999917573e+001 1.557505013537e-002
|
||||
11.5 2.716922549622e-006 2.716923168042e-006 2.399999728308e+001 2.462264894639e-002
|
||||
11.8333 8.598959192629e-006 8.598961016095e-006 2.399999140102e+001 3.834165440477e-002
|
||||
12.1667 2.611819663843e-005 2.611820177908e-005 2.399997388175e+001 5.868305693655e-002
|
||||
12.5 7.608967015818e-005 7.608968400155e-005 2.399992391022e+001 8.822247450113e-002
|
||||
12.8333 2.124941138159e-004 2.124941493905e-004 2.399978750569e+001 1.302558794731e-001
|
||||
13.1667 5.685367828663e-004 5.685368700124e-004 2.399943146288e+001 1.888688939341e-001
|
||||
13.5 1.456506511045e-003 1.456506714311e-003 2.399854349291e+001 2.689568433455e-001
|
||||
13.8333 3.570772369452e-003 3.570772820314e-003 2.399642922664e+001 3.761696764507e-001
|
||||
14.1667 8.372702446682e-003 8.372703396368e-003 2.399162729585e+001 5.167554989999e-001
|
||||
14.5 1.876668623423e-002 1.876668813093e-002 2.398123331084e+001 6.972801618707e-001
|
||||
14.8333 4.018855158439e-002 4.018855516968e-002 2.395981144346e+001 9.242091443397e-001
|
||||
15.1667 8.218587185627e-002 8.218587825846e-002 2.391781411995e+001 1.203352315084e+000
|
||||
15.5 1.604262488969e-001 1.604262596736e-001 2.383957373807e+001 1.539191520810e+000
|
||||
15.8333 2.987859018573e-001 2.987859189194e-001 2.370121407830e+001 1.934133647615e+000
|
||||
16.1667 5.307585250720e-001 5.307585504220e-001 2.346924144625e+001 2.387754908522e+000
|
||||
16.5 8.989956902916e-001 8.989957255682e-001 2.310100427056e+001 2.896121734271e+000
|
||||
16.8333 1.451582042996e+000 1.451582088933e+000 2.254841790671e+001 3.451285434110e+000
|
||||
17.1666 2.233972730862e+000 2.233972786914e+000 2.176602720837e+001 4.041047732573e+000
|
||||
17.5 3.276610346604e+000 3.276610411034e+000 2.072338958408e+001 4.649079608393e+000
|
||||
17.8333 4.580032365347e+000 4.580032435936e+000 1.941996755929e+001 5.255445898777e+000
|
||||
18.1666 6.101263069883e+000 6.101263144995e+000 1.789873685066e+001 5.837544906652e+000
|
||||
18.5 7.746550873541e+000 7.746550952900e+000 1.625344904349e+001 6.371420572414e+000
|
||||
18.8333 9.375124349924e+000 9.375124434474e+000 1.462487556287e+001 6.833351769802e+000
|
||||
19.1666 1.081616435699e+001 1.081616444777e+001 1.318383555060e+001 7.201577340350e+000
|
||||
19.5 1.189711477283e+001 1.189711486958e+001 1.210288512967e+001 7.457984760744e+000
|
||||
19.8333 1.247718192302e+001 1.247718202349e+001 1.152281797625e+001 7.589581188921e+000
|
||||
|
||||
112
ex12a
112
ex12a
@ -42,47 +42,49 @@ SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundar
|
||||
EXCHANGE 20
|
||||
NaX 0.048
|
||||
PRINT
|
||||
-reset false
|
||||
-echo true
|
||||
-reset false
|
||||
-echo_input true
|
||||
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 end
|
||||
TRANSPORT # Diffuse 24C, NaCl solution from column ends
|
||||
-cells 20
|
||||
-shifts 1
|
||||
-flow_d diffusion
|
||||
-bcon constant closed
|
||||
-length 1.0
|
||||
-thermal_diffusion 3.0 # Heat is retarded equal to Na
|
||||
-disp 0.0 # No dispersion
|
||||
-diffc 0.3e-9 # m^2/s
|
||||
-timest 1.0e+10 # 317 years, 19 substeps will be used
|
||||
-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
|
||||
-dist true
|
||||
-temp true
|
||||
-file ex12a.sel
|
||||
-high_precision true
|
||||
-reset false
|
||||
-distance true
|
||||
-temperature true
|
||||
USER_PUNCH
|
||||
-head Na_mmol K_mmol Cl_mmol Cl-analytic Na_analytic
|
||||
-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 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429
|
||||
30 x = DIST
|
||||
40 if (x > 8.5 OR SIM_TIME <= 0) THEN END
|
||||
50 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END
|
||||
60 READ a1, a2, a3, a4, a5
|
||||
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 Arg = x / (2*SQRT(3e-10 * SIM_TIME / 1.0))
|
||||
90 e = 1/(1 + 0.3275911 * Arg)
|
||||
100 erfc_Cl = (e*(a1+e*(a2+e*(a3+e*(a4+e*a5)))))*EXP(-Arg*Arg);
|
||||
110 REM calculate error in Na
|
||||
120 Arg = x / (2*SQRT(3e-10 * SIM_TIME / 3.0))
|
||||
130 e = 1/(1 + 0.3275911 * Arg)
|
||||
140 erfc_Na = (e*(a1+e*(a2+e*(a3+e*(a4+e*a5)))))*EXP(-Arg*Arg);
|
||||
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")
|
||||
@ -92,58 +94,36 @@ USER_PUNCH
|
||||
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
|
||||
# 60-cell model, initial conditions, when not copied from 20-cell model
|
||||
#
|
||||
SELECTED_OUTPUT
|
||||
-user_punch false
|
||||
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 1-59 24.0 mM KNO3
|
||||
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 1-59
|
||||
EXCHANGE 1-57
|
||||
KX 0.048
|
||||
SOLUTION 60 Same as soln 0 in cell 60 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 60
|
||||
NaX 0.048
|
||||
END
|
||||
#
|
||||
# 60-cell model, transport
|
||||
#
|
||||
TRANSPORT # Diffuse 24C, NaCl solution from column end
|
||||
-cells 60
|
||||
-shifts 1
|
||||
-flow_d diffusion
|
||||
-bcon constant closed
|
||||
-thermal_diffusion 3.0 # Heat is retarded equal to Na
|
||||
-disp 0.0 # No dispersion
|
||||
-diffc 0.3e-9 # m^2/s
|
||||
-length .33333333333333333
|
||||
-timest 1.0e+10 # 317 years
|
||||
-punch_cell 1-60
|
||||
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
|
||||
-high_precision true
|
||||
-user_punch true
|
||||
-reset false
|
||||
-dist true
|
||||
-temp true
|
||||
-user_punch true
|
||||
END
|
||||
#
|
||||
# Print comparison with analytical solution for
|
||||
@ -152,8 +132,8 @@ END
|
||||
SOLUTION # Initial solution calculation for pure water
|
||||
# A calculation is needed to invoke USER_PRINT
|
||||
PRINT
|
||||
-reset false # Initial solution calculation not printed
|
||||
-echo true
|
||||
-reset false # Initial solution calculation not printed
|
||||
-echo_input true
|
||||
-user_print true
|
||||
SELECTED_OUTPUT
|
||||
-high_precision false # Controls precision for USER_PRINT too.
|
||||
|
||||
121
ex12a.out
121
ex12a.out
@ -60,42 +60,44 @@ Reading input data for simulation 1.
|
||||
EXCHANGE 20
|
||||
NaX 0.048
|
||||
PRINT
|
||||
reset false
|
||||
reset 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 end
|
||||
TRANSPORT # Diffuse 24C, NaCl solution from column ends
|
||||
cells 20
|
||||
shifts 1
|
||||
shifts 1
|
||||
flow_direction diffusion
|
||||
bcond constant closed
|
||||
length 1.0
|
||||
thermal_diffusion 3.0 # Heat is retarded equal to Na
|
||||
disp 0.0 # No dispersion
|
||||
diffc 0.3e-9 # m^2/s
|
||||
timest 1.0e+10 # 317 years, 19 substeps will be used
|
||||
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
|
||||
file ex12a.sel
|
||||
high_precision true
|
||||
reset false
|
||||
distance true
|
||||
temperature true
|
||||
USER_PUNCH
|
||||
heading Na_mmol K_mmol Cl_mmol Cl-analytic Na_analytic
|
||||
heading Na_mmol K_mmol Cl_mmol error_Cl error_Na
|
||||
10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
|
||||
20 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429
|
||||
30 x = DIST
|
||||
40 if (x > 8.5 OR SIM_TIME <= 0) THEN END
|
||||
50 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END
|
||||
60 READ a1, a2, a3, a4, a5
|
||||
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 Arg = x / (2*SQRT(3e-10 * SIM_TIME / 1.0))
|
||||
90 e = 1/(1 + 0.3275911 * Arg)
|
||||
100 erfc_Cl = (e*(a1+e*(a2+e*(a3+e*(a4+e*a5)))))*EXP(-Arg*Arg)
|
||||
110 REM calculate error in Na
|
||||
120 Arg = x / (2*SQRT(3e-10 * SIM_TIME / 3.0))
|
||||
130 e = 1/(1 + 0.3275911 * Arg)
|
||||
140 erfc_Na = (e*(a1+e*(a2+e*(a3+e*(a4+e*a5)))))*EXP(-Arg*Arg)
|
||||
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")
|
||||
@ -105,58 +107,35 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
||||
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
|
||||
user_punch false
|
||||
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 1-59 24.0 mM KNO3
|
||||
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 1-59
|
||||
EXCHANGE 1-57
|
||||
KX 0.048
|
||||
SOLUTION 60 Same as soln 0 in cell 60 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 60
|
||||
NaX 0.048
|
||||
END
|
||||
TRANSPORT # Diffuse 24C, NaCl solution from column end
|
||||
cells 60
|
||||
shifts 1
|
||||
flow_direction diffusion
|
||||
bcond constant closed
|
||||
thermal_diffusion 3.0 # Heat is retarded equal to Na
|
||||
disp 0.0 # No dispersion
|
||||
diffc 0.3e-9 # m^2/s
|
||||
length .33333333333333333
|
||||
timest 1.0e+10 # 317 years
|
||||
punch_cells 1-60
|
||||
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: Dispersivities were read for 1 cells. Last value is used till cell 60.
|
||||
high_precision true
|
||||
user_punch true
|
||||
reset false
|
||||
distance true
|
||||
temperature true
|
||||
WARNING: No dispersivities were read; disp = 0 assumed.
|
||||
user_punch true
|
||||
END
|
||||
SOLUTION # Initial solution calculation for pure water
|
||||
PRINT
|
||||
reset false # Initial solution calculation not printed
|
||||
reset false # Initial solution calculation not printed
|
||||
user_print true
|
||||
SELECTED_OUTPUT
|
||||
high_precision false # Controls precision for USER_PRINT too.
|
||||
@ -175,13 +154,13 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
|
||||
------------------------- -------------------------
|
||||
Distance 20-cell 60-cell 20-cell 60-cell
|
||||
|
||||
5.0000e-01 4.3817e-06 9.0009e-08 5.0636e-04 3.9397e-05
|
||||
1.5000e+00 1.7304e-05 1.0407e-06 5.1077e-04 5.5286e-05
|
||||
2.5000e+00 3.5613e-05 3.2028e-06 9.0486e-05 1.4725e-05
|
||||
3.5000e+00 4.9599e-05 5.2170e-06 -3.7312e-05 -3.8884e-06
|
||||
4.5000e+00 5.0063e-05 5.6394e-06 -1.9794e-05 -2.5770e-06
|
||||
5.5000e+00 3.8208e-05 4.4562e-06 -4.0684e-06 -5.0254e-07
|
||||
6.5000e+00 2.2627e-05 2.7007e-06 -4.8926e-07 -4.8938e-08
|
||||
7.5000e+00 1.0547e-05 1.2850e-06 -3.9174e-08 -2.7009e-09
|
||||
8.5000e+00 3.8231e-06 4.5302e-07 -2.2318e-09 -9.0081e-11
|
||||
5.0000e-001 4.3817e-006 9.0009e-008 5.0636e-004 3.9397e-005
|
||||
1.5000e+000 1.7304e-005 1.0407e-006 5.1077e-004 5.5286e-005
|
||||
2.5000e+000 3.5613e-005 3.2028e-006 9.0486e-005 1.4725e-005
|
||||
3.5000e+000 4.9599e-005 5.2170e-006 -3.7312e-005 -3.8884e-006
|
||||
4.5000e+000 5.0063e-005 5.6393e-006 -1.9794e-005 -2.5770e-006
|
||||
5.5000e+000 3.8208e-005 4.4560e-006 -4.0684e-006 -5.0254e-007
|
||||
6.5000e+000 2.2627e-005 2.6979e-006 -4.8926e-007 -4.8938e-008
|
||||
7.5000e+000 1.0547e-005 1.2626e-006 -3.9174e-008 -2.7009e-009
|
||||
8.5000e+000 3.8231e-006 2.9867e-007 -2.2318e-009 -9.0095e-011
|
||||
|
||||
|
||||
334
ex12a.sel
334
ex12a.sel
@ -1,169 +1,167 @@
|
||||
dist_x temp Na_mmol K_mmol Cl_mmol Cl-analytic Na_analytic
|
||||
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 1.686181419284e+01 7.138185798942e+00 2.011377529332e+01 4.381717721796e-06 5.063555346725e-04
|
||||
1.5 6.421492325960e+00 6.421492401968e+00 1.757850758483e+01 1.294968671951e+01 1.730376465524e-05 5.107739267527e-04
|
||||
2.5 1.759908541854e+00 1.759908596888e+00 2.224009139343e+01 7.342808261321e+00 3.561257289983e-05 9.048612448175e-05
|
||||
3.5 3.571924631562e-01 3.571924817828e-01 2.364280751303e+01 3.623408283684e+00 4.959925523712e-05 -3.731213350981e-05
|
||||
4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596727e-05 -1.979378199420e-05
|
||||
5.5 6.484238380348e-03 6.484238983036e-03 2.399351576029e+01 5.556625533113e-01 3.820767165714e-05 -4.068366980652e-06
|
||||
6.5 5.926340095484e-04 5.926340766454e-04 2.399940736579e+01 1.684990632469e-01 2.262672987200e-05 -4.892608394201e-07
|
||||
7.5 4.190926756604e-05 4.190927316647e-05 2.399995809079e+01 4.224784404205e-02 1.054699173423e-05 -3.917411153371e-08
|
||||
8.5 2.276345750780e-06 2.276346101869e-06 2.399999772377e+01 8.664946370896e-03 3.823149392506e-06 -2.231772077920e-09
|
||||
9.5 1.396593677778e-07 1.396593921610e-07 2.399999986047e+01 2.055609847093e-03
|
||||
10.5 1.138869021831e-06 1.138869196843e-06 2.399999886125e+01 4.374443607427e-03
|
||||
11.5 2.090811414205e-05 2.090811693116e-05 2.399997909198e+01 2.044715368548e-02
|
||||
12.5 2.951795282278e-04 2.951795617165e-04 2.399970482045e+01 7.995922685941e-02
|
||||
13.5 3.221164570742e-03 3.221164872776e-03 2.399677883486e+01 2.567109777341e-01
|
||||
14.5 2.715473190226e-02 2.715473392144e-02 2.397284526516e+01 6.850286499844e-01
|
||||
15.5 1.753541123879e-01 1.753541220808e-01 2.382464587577e+01 1.533872870596e+00
|
||||
16.5 8.525032220200e-01 8.525032534630e-01 2.314749674272e+01 2.902126148041e+00
|
||||
17.5 3.032149931402e+00 3.032149994217e+00 2.096785000079e+01 4.663139220104e+00
|
||||
18.5 7.550952821146e+00 7.550952899111e+00 1.644904709715e+01 6.385483516941e+00
|
||||
19.5 1.235834674495e+01 1.235834684370e+01 1.164165315612e+01 7.468268986482e+00
|
||||
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
|
||||
0.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
1.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
2.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
3.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
4.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
5.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
6.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
7.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
8.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
9.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
10.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
11.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
12.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
13.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
14.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
15.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
16.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
17.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
18.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
|
||||
19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
|
||||
0.5 1.686181418415e+001 1.686181419284e+001 7.138185798942e+000 2.011377529332e+001 4.381717721817e-006 5.063555346725e-004
|
||||
1.5 6.421492325960e+000 6.421492401968e+000 1.757850758483e+001 1.294968671951e+001 1.730376465524e-005 5.107739267527e-004
|
||||
2.5 1.759908541854e+000 1.759908596888e+000 2.224009139343e+001 7.342808261321e+000 3.561257289983e-005 9.048612448175e-005
|
||||
3.5 3.571924631562e-001 3.571924817828e-001 2.364280751303e+001 3.623408283684e+000 4.959925523712e-005 -3.731213350981e-005
|
||||
4.5 5.490209781370e-002 5.490210180420e-002 2.394509789598e+001 1.538555967129e+000 5.006313596727e-005 -1.979378199420e-005
|
||||
5.5 6.484238380348e-003 6.484238983036e-003 2.399351576029e+001 5.556625533113e-001 3.820767165714e-005 -4.068366980652e-006
|
||||
6.5 5.926340095484e-004 5.926340766454e-004 2.399940736579e+001 1.684990632469e-001 2.262672987200e-005 -4.892608394201e-007
|
||||
7.5 4.190926756604e-005 4.190927316647e-005 2.399995809079e+001 4.224784404205e-002 1.054699173423e-005 -3.917411153371e-008
|
||||
8.5 2.276345750780e-006 2.276346101869e-006 2.399999772377e+001 8.664946370896e-003 3.823149392506e-006 -2.231772077920e-009
|
||||
9.5 1.396593677778e-007 1.396593921610e-007 2.399999986047e+001 2.055609847093e-003
|
||||
10.5 1.138869021831e-006 1.138869196843e-006 2.399999886125e+001 4.374443607427e-003
|
||||
11.5 2.090811414205e-005 2.090811693116e-005 2.399997909198e+001 2.044715368548e-002
|
||||
12.5 2.951795282278e-004 2.951795617165e-004 2.399970482045e+001 7.995922685941e-002
|
||||
13.5 3.221164570742e-003 3.221164872776e-003 2.399677883486e+001 2.567109777341e-001
|
||||
14.5 2.715473190226e-002 2.715473392144e-002 2.397284526516e+001 6.850286499844e-001
|
||||
15.5 1.753541123879e-001 1.753541220808e-001 2.382464587577e+001 1.533872870596e+000
|
||||
16.5 8.525032220200e-001 8.525032534630e-001 2.314749674272e+001 2.902126148041e+000
|
||||
17.5 3.032149931402e+000 3.032149994217e+000 2.096785000079e+001 4.663139220104e+000
|
||||
18.5 7.550952821146e+000 7.550952899111e+000 1.644904709715e+001 6.385483516941e+000
|
||||
19.5 1.235834674495e+001 1.235834684370e+001 1.164165315612e+001 7.468268986482e+000
|
||||
dist_x temp
|
||||
-99 2.400000000000e+01
|
||||
-99 0.000000000000e+00
|
||||
-99 2.400000000000e+01
|
||||
-99 2.400000000000e+01
|
||||
dist_x temp Na_mmol K_mmol Cl_mmol Cl-analytic Na_analytic
|
||||
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 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
19.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||
0.166667 2.173421305916e+01 2.173421306343e+01 2.265786933713e+00 2.269804666237e+01
|
||||
0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873124609e-08 3.939740866213e-05
|
||||
0.833333 1.328083118787e+01 1.328083122259e+01 1.071916876673e+01 1.760855984610e+01
|
||||
1.16667 9.764783869793e+00 9.764783923632e+00 1.423521606399e+01 1.521226338251e+01
|
||||
1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365518e-06 5.528630608452e-05
|
||||
1.83333 4.633445178532e+00 4.633445251920e+00 1.936655473578e+01 1.089878644688e+01
|
||||
2.16667 2.983957613764e+00 2.983957682798e+00 2.101604230602e+01 9.031332911170e+00
|
||||
2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359621e-06 1.472462813059e-05
|
||||
2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030595e+01 5.933464823535e+00
|
||||
3.16667 6.047271172834e-01 6.047271481609e-01 2.339527284513e+01 4.701369002512e+00
|
||||
3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543663e-06 -3.888438053037e-06
|
||||
3.83333 1.655091653734e-01 1.655091774635e-01 2.383449081836e+01 2.816693047507e+00
|
||||
4.16667 8.080184009388e-02 8.080184694438e-02 2.391919814987e+01 2.128765884991e+00
|
||||
4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890133e-06 -2.576981223896e-06
|
||||
4.83333 1.679748179371e-02 1.679748363383e-02 2.398320251464e+01 1.157961028529e+00
|
||||
5.16667 7.158658672534e-03 7.158659549845e-03 2.399284133922e+01 8.331081560778e-01
|
||||
5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120800e-06 -5.025353109461e-07
|
||||
5.83333 1.138704483513e-03 1.138704654055e-03 2.399886129476e+01 4.099947290007e-01
|
||||
6.16667 4.254614091981e-04 4.254614789565e-04 2.399957453813e+01 2.803535790355e-01
|
||||
6.5 1.523110828875e-04 1.523111100786e-04 2.399984768864e+01 1.884251292312e-01 2.700663887621e-06 -4.893787285332e-08
|
||||
6.83333 5.227158932778e-05 5.227159943951e-05 2.399994772825e+01 1.244558376472e-01
|
||||
7.16667 1.720693829075e-05 1.720694188205e-05 2.399998279298e+01 8.077556918093e-02
|
||||
7.5 5.436060808742e-06 5.436062028076e-06 2.399999456390e+01 5.150981286307e-02 1.285022913219e-06 -2.700900395319e-09
|
||||
7.83333 1.649087567417e-06 1.649087963539e-06 2.399999835090e+01 3.227276557119e-02
|
||||
8.16667 4.806328011003e-07 4.806329243356e-07 2.399999951938e+01 1.987075437176e-02
|
||||
8.5 1.346545980534e-07 1.346546347972e-07 2.399999986537e+01 1.203507596490e-02 4.530197984976e-07 -9.008061084843e-11
|
||||
8.83333 3.628418612942e-08 3.628419663777e-08 2.399999996375e+01 7.194421703709e-03
|
||||
9.16667 9.420115605087e-09 9.420118494078e-09 2.399999999061e+01 4.290208467916e-03
|
||||
9.5 2.409789753518e-09 2.409790536013e-09 2.399999999763e+01 2.633460429579e-03
|
||||
9.83333 8.318493065839e-10 8.318495907157e-10 2.399999999921e+01 1.799170182453e-03
|
||||
10.1667 1.239138622414e-09 1.239139029449e-09 2.399999999880e+01 1.552911248870e-03
|
||||
10.5 4.450121249069e-09 4.450122620279e-09 2.399999999559e+01 1.804410616828e-03
|
||||
10.8333 1.697307773631e-08 1.697308267054e-08 2.399999998306e+01 2.583364148394e-03
|
||||
11.1667 6.262520065472e-08 6.262521780821e-08 2.399999993741e+01 4.033590225456e-03
|
||||
11.5 2.221760110271e-07 2.221760682135e-07 2.399999977785e+01 6.422343300949e-03
|
||||
11.8333 7.572168365738e-07 7.572170191791e-07 2.399999924281e+01 1.016200278611e-02
|
||||
12.1667 2.477714073998e-06 2.477714631993e-06 2.399999752230e+01 1.584124624556e-02
|
||||
12.5 7.778925375184e-06 7.778927005408e-06 2.399999222108e+01 2.426212581439e-02
|
||||
12.8333 2.341776426203e-05 2.341776881131e-05 2.399997658222e+01 3.647820852624e-02
|
||||
13.1667 6.755207229881e-05 6.755208441215e-05 2.399993244787e+01 5.382725013175e-02
|
||||
13.5 1.865949099352e-04 1.865949406769e-04 2.399981340498e+01 7.795002257855e-02
|
||||
13.8333 4.931967003130e-04 4.931967745828e-04 2.399950680310e+01 1.107853267574e-01
|
||||
14.1667 1.246472753669e-03 1.246472924261e-03 2.399875352688e+01 1.545304347559e-01
|
||||
14.5 3.009977094510e-03 3.009977466522e-03 2.399699002225e+01 2.115568175130e-01
|
||||
14.8333 6.939537438586e-03 6.939538207637e-03 2.399306046140e+01 2.842735712027e-01
|
||||
15.1667 1.526331935379e-02 1.526332085839e-02 2.398473667861e+01 3.749358095681e-01
|
||||
15.5 3.200217915009e-02 3.200218193090e-02 2.396799781737e+01 4.854024361712e-01
|
||||
15.8333 6.391193399667e-02 6.391193884266e-02 2.393608806026e+01 6.168566584837e-01
|
||||
16.1667 1.214834631133e-01 1.214834710603e-01 2.387851652783e+01 7.695123116931e-01
|
||||
16.5 2.196089759550e-01 2.196089881954e-01 2.378039101048e+01 9.423379783552e-01
|
||||
16.8333 3.772704376914e-01 3.772704553669e-01 2.362272954311e+01 1.132837159798e+00
|
||||
17.1667 6.154714589941e-01 6.154714828921e-01 2.338452851541e+01 1.336924520486e+00
|
||||
17.5 9.528239860304e-01 9.528240162732e-01 2.304717598190e+01 1.548934044811e+00
|
||||
17.8333 1.398887571630e+00 1.398887607499e+00 2.260111239061e+01 1.761784203671e+00
|
||||
18.1667 1.946511170344e+00 1.946511210371e+00 2.205348878777e+01 1.967308461518e+00
|
||||
18.5 2.565669345631e+00 2.565669387970e+00 2.143433061028e+01 2.156738468785e+00
|
||||
18.8333 3.201925616708e+00 3.201925659659e+00 2.079807433877e+01 2.321305007457e+00
|
||||
19.1667 3.781994216092e+00 3.781994258530e+00 2.021800574010e+01 2.452901809002e+00
|
||||
19.5 4.226690935644e+00 4.226690977196e+00 1.977330902162e+01 2.544743405451e+00
|
||||
19.8333 4.468507319433e+00 4.468507360365e+00 1.953149263856e+01 2.591943163049e+00
|
||||
dist_x temp Na_mmol K_mmol Cl_mmol Cl-analytic Na_analytic
|
||||
-99 25.000 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
-99 0.000000000000e+000
|
||||
-99 0.000000000000e+000
|
||||
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
|
||||
0.166667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
0.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
0.833333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
1.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
1.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
1.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
2.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
2.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
2.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
3.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
3.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
3.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
4.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
4.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
4.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
5.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
5.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
5.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
6.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
6.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
6.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
7.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
7.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
7.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
8.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
8.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
8.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
9.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
9.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
9.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
10.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
10.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
10.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
11.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
11.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
11.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
12.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
12.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
12.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
13.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
13.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
13.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
14.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
14.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
14.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
15.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
15.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
15.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
16.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
16.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
16.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
17.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
17.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
17.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
18.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
18.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
18.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
|
||||
19.1667 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
|
||||
19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
|
||||
19.8333 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
|
||||
0.166667 2.173421305916e+001 2.173421306343e+001 2.265786933713e+000 2.269804666237e+001
|
||||
0.5 1.732877230198e+001 1.732877231885e+001 6.671227673617e+000 2.011806700231e+001 9.000873106221e-008 3.939740866209e-005
|
||||
0.833333 1.328083118787e+001 1.328083122259e+001 1.071916876673e+001 1.760855984610e+001
|
||||
1.16667 9.764783869793e+000 9.764783923632e+000 1.423521606399e+001 1.521226338251e+001
|
||||
1.5 6.876979954453e+000 6.876980022636e+000 1.712301996456e+001 1.296594983181e+001 1.040652360852e-006 5.528630608452e-005
|
||||
1.83333 4.633445178532e+000 4.633445251920e+000 1.936655473578e+001 1.089878644689e+001
|
||||
2.16667 2.983957613764e+000 2.983957682798e+000 2.101604230602e+001 9.031332911206e+000
|
||||
2.5 1.835670035272e+000 1.835670093239e+000 2.216432989702e+001 7.375218041959e+000 3.202792262630e-006 1.472462813060e-005
|
||||
2.83333 1.078309641703e+000 1.078309685856e+000 2.292169030594e+001 5.933464823790e+000
|
||||
3.16667 6.047271172834e-001 6.047271481609e-001 2.339527284513e+001 4.701369003170e+000
|
||||
3.5 3.237687663205e-001 3.237687863260e-001 2.367623120832e+001 3.667790507037e+000 5.217031883862e-006 -3.888438053031e-006
|
||||
3.83333 1.655091653734e-001 1.655091774635e-001 2.383449081836e+001 2.816693051608e+000
|
||||
4.16667 8.080184009388e-002 8.080184694437e-002 2.391919814987e+001 2.128765894914e+000
|
||||
4.5 3.768529738011e-002 3.768530103390e-002 2.396231469660e+001 1.582979760726e+000 5.639342369832e-006 -2.576981223894e-006
|
||||
4.83333 1.679748179371e-002 1.679748363383e-002 2.398320251464e+001 1.157961083145e+000
|
||||
5.16667 7.158658672534e-003 7.158659549845e-003 2.399284133922e+001 8.331082803365e-001
|
||||
5.5 2.918406916536e-003 2.918407313330e-003 2.399708159183e+001 5.894142528793e-001 4.455972089161e-006 -5.025353109459e-007
|
||||
5.83333 1.138704483513e-003 1.138704654055e-003 2.399886129476e+001 4.099953343111e-001
|
||||
6.16667 4.254614091982e-004 4.254614789566e-004 2.399957453813e+001 2.803548753968e-001
|
||||
6.5 1.523110828883e-004 1.523111100794e-004 2.399984768864e+001 1.884278508346e-001 2.697942284308e-006 -4.893787285414e-008
|
||||
6.83333 5.227158933236e-005 5.227159944410e-005 2.399994772825e+001 1.244614394094e-001
|
||||
7.16667 1.720693831522e-005 1.720694190652e-005 2.399998279298e+001 8.078687428794e-002
|
||||
7.5 5.436060934909e-006 5.436062154243e-006 2.399999456390e+001 5.153218578899e-002 1.262649987295e-006 -2.700900521486e-009
|
||||
7.83333 1.649088195275e-006 1.649088591398e-006 2.399999835090e+001 3.231618817421e-002
|
||||
8.16667 4.806358157844e-007 4.806359390210e-007 2.399999951937e+001 1.995341519399e-002
|
||||
8.5 1.346685590700e-007 1.346685958190e-007 2.399999986535e+001 1.218943044691e-002 2.986653164920e-007 -9.009457187028e-011
|
||||
8.83333 3.634651793240e-008 3.634652846321e-008 2.399999996368e+001 7.477181954110e-003
|
||||
9.16667 9.688299803978e-009 9.688302784811e-009 2.399999999035e+001 4.798414842280e-003
|
||||
9.5 3.521245209155e-009 3.521246352850e-009 2.399999999651e+001 3.529705335044e-003
|
||||
9.83333 5.266729325119e-009 5.266730973922e-009 2.399999999477e+001 3.350197790839e-003
|
||||
10.1667 1.826814042878e-008 1.826814578557e-008 2.399999998177e+001 4.187174718013e-003
|
||||
10.5 6.734157441183e-008 6.734159300596e-008 2.399999993269e+001 6.195634765149e-003
|
||||
10.8333 2.402572726136e-007 2.402573349956e-007 2.399999975977e+001 9.768547400314e-003
|
||||
11.1667 8.242629300769e-007 8.242631307729e-007 2.399999917575e+001 1.557488011753e-002
|
||||
11.5 2.716856871595e-006 2.716857489997e-006 2.399999728315e+001 2.462240289780e-002
|
||||
11.8333 8.598766106045e-006 8.598767929461e-006 2.399999140121e+001 3.834130427907e-002
|
||||
12.1667 2.611765408526e-005 2.611765922578e-005 2.399997388229e+001 5.868256892004e-002
|
||||
12.5 7.608821445992e-005 7.608822830296e-005 2.399992391168e+001 8.822180939123e-002
|
||||
12.8333 2.124903882618e-004 2.124904238356e-004 2.399978750942e+001 1.302549940491e-001
|
||||
13.1667 5.685276979853e-004 5.685277851296e-004 2.399943147197e+001 1.888677435756e-001
|
||||
13.5 1.456485427866e-003 1.456485631129e-003 2.399854351400e+001 2.689553860819e-001
|
||||
13.8333 3.570725867122e-003 3.570726317977e-003 2.399642927315e+001 3.761678784771e-001
|
||||
14.1667 8.372605102191e-003 8.372606051862e-003 2.399162739320e+001 5.167533414739e-001
|
||||
14.5 1.876649314861e-002 1.876649504529e-002 2.398123350393e+001 6.972776485213e-001
|
||||
14.8333 4.018818934234e-002 4.018819292759e-002 2.395981180570e+001 9.242063091076e-001
|
||||
15.1667 8.218523044497e-002 8.218523684709e-002 2.391781476136e+001 1.203349228728e+000
|
||||
15.5 1.604251797020e-001 1.604251904787e-001 2.383957480726e+001 1.539188295219e+000
|
||||
15.8333 2.987842293055e-001 2.987842463674e-001 2.370121575085e+001 1.934130436527e+000
|
||||
16.1667 5.307560799548e-001 5.307561053046e-001 2.346924389137e+001 2.387751903542e+000
|
||||
16.5 8.989923689458e-001 8.989924042222e-001 2.310100759190e+001 2.896119155491e+000
|
||||
16.8333 1.451577886835e+000 1.451577932772e+000 2.254842206287e+001 3.451283515311e+000
|
||||
17.1667 2.233968006579e+000 2.233968062630e+000 2.176603193265e+001 4.041046701784e+000
|
||||
17.5 3.276605594066e+000 3.276605658496e+000 2.072339433662e+001 4.649079665446e+000
|
||||
17.8333 4.580028376255e+000 4.580028446844e+000 1.941997154838e+001 5.255447192263e+000
|
||||
18.1667 6.101260773083e+000 6.101260848195e+000 1.789873914746e+001 5.837547513147e+000
|
||||
18.5 7.746551133352e+000 7.746551212711e+000 1.625344878367e+001 6.371424480938e+000
|
||||
18.8333 9.375127722697e+000 9.375127807246e+000 1.462487219010e+001 6.833356874108e+000
|
||||
19.1667 1.081617088116e+001 1.081617097194e+001 1.318382902644e+001 7.201583440769e+000
|
||||
19.5 1.189712387179e+001 1.189712396854e+001 1.210287603071e+001 7.457991576124e+000
|
||||
19.8333 1.247719247117e+001 1.247719257163e+001 1.152280742811e+001 7.589588377811e+000
|
||||
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
|
||||
-99 25.000 0.0000e+000 0.0000e+000 0.0000e+000
|
||||
|
||||
108
ex13a
108
ex13a
@ -1,59 +1,71 @@
|
||||
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
|
||||
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 1-41
|
||||
-equil 1
|
||||
X 1.e-3
|
||||
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
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
-gamma 3.5 0.015
|
||||
EXCHANGE 1-41
|
||||
-equil 1
|
||||
X 1.e-3
|
||||
END
|
||||
TRANSPORT
|
||||
-cells 20
|
||||
-shifts 5
|
||||
-flow_d forward
|
||||
-timest 3600
|
||||
-bcon flux flux
|
||||
-diffc 0.0
|
||||
-length 0.1
|
||||
-disp 0.015
|
||||
-stag 1 6.8e-6 0.3 0.1
|
||||
# 1 stagnant layer^, ^alpha, ^theta(m), ^theta(im)
|
||||
PRINT
|
||||
-reset false
|
||||
-echo true
|
||||
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
|
||||
-reset false
|
||||
-echo_input true
|
||||
TRANSPORT
|
||||
-shifts 10
|
||||
-punch_frequency 10
|
||||
-punch_cells 1-20
|
||||
SELECTED_OUTPUT
|
||||
-file ex13a.sel
|
||||
-reset false
|
||||
-solution
|
||||
-distance true
|
||||
USER_PUNCH
|
||||
-head Cl_mmol Na_mmol
|
||||
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
||||
-cells 20
|
||||
-shifts 5
|
||||
-flow_direction forward
|
||||
-time_step 3600
|
||||
-boundary_conditions flux flux
|
||||
-diffusion_coefficient 0.0e-9
|
||||
-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 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
|
||||
|
||||
262
ex13a.out
262
ex13a.out
@ -22,12 +22,12 @@ 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
|
||||
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
|
||||
@ -46,9 +46,9 @@ Initial solution 0.
|
||||
|
||||
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
|
||||
Cl 1.000e-003 1.000e-003
|
||||
N(5) 1.000e-003 1.000e-003
|
||||
Na 1.000e-003 1.000e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -57,37 +57,37 @@ Initial solution 0.
|
||||
Specific Conductance (uS/cm, 25 oC) = 192
|
||||
Density (g/cm3) = 0.99708
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.500e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 4.551e-10
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Ionic strength = 1.500e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 4.551e-010
|
||||
Total carbon (mol/kg) = 0.000e+000
|
||||
Total CO2 (mol/kg) = 0.000e+000
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -1.000e-03
|
||||
Electrical balance (eq) = -1.000e-003
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.550973e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019
|
||||
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018
|
||||
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
|
||||
Cl 1.000e-03
|
||||
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.573e-04 -3.000 -3.019 -0.019
|
||||
Na 1.000e-03
|
||||
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019
|
||||
NaOH 6.327e-11 6.329e-11 -10.199 -10.199 0.000
|
||||
O(0) 5.111e-04
|
||||
O2 2.556e-04 2.556e-04 -3.593 -3.592 0.000
|
||||
OH- 1.046e-007 1.001e-007 -6.981 -7.000 -0.019
|
||||
H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018
|
||||
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
|
||||
Cl 1.000e-003
|
||||
Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000
|
||||
N(5) 1.000e-003
|
||||
NO3- 1.000e-003 9.573e-004 -3.000 -3.019 -0.019
|
||||
Na 1.000e-003
|
||||
Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019
|
||||
NaOH 6.327e-011 6.329e-011 -10.199 -10.199 0.000
|
||||
O(0) 5.111e-004
|
||||
O2 2.556e-004 2.556e-004 -3.593 -3.592 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -108,18 +108,18 @@ Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
SOLUTION 1-41 # Column with KNO3
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
EXCHANGE 1-41
|
||||
equilibrate 1
|
||||
X 1.e-3
|
||||
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
|
||||
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.
|
||||
@ -131,8 +131,8 @@ Initial solution 1.
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 1.000e-03 1.000e-03
|
||||
N(5) 1.000e-03 1.000e-03
|
||||
K 1.000e-003 1.000e-003
|
||||
N(5) 1.000e-003 1.000e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -141,35 +141,35 @@ Initial solution 1.
|
||||
Specific Conductance (uS/cm, 25 oC) = 141
|
||||
Density (g/cm3) = 0.99707
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.000e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 3.350e-10
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Ionic strength = 1.000e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 3.350e-010
|
||||
Total carbon (mol/kg) = 0.000e+000
|
||||
Total CO2 (mol/kg) = 0.000e+000
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -3.350e-10
|
||||
Electrical balance (eq) = -3.350e-010
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.550973e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
|
||||
K 1.000e-03
|
||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016
|
||||
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016
|
||||
O(0) 5.112e-04
|
||||
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000
|
||||
OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000
|
||||
K 1.000e-003
|
||||
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016
|
||||
KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000
|
||||
N(5) 1.000e-003
|
||||
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016
|
||||
O(0) 5.112e-004
|
||||
O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -186,12 +186,12 @@ Beginning of initial exchange-composition calculations.
|
||||
|
||||
Exchange 1.
|
||||
|
||||
X 1.000e-03 mol
|
||||
X 1.000e-003 mol
|
||||
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
||||
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
@ -204,20 +204,20 @@ Using exchange 1. Exchange assemblage after simulation 2.
|
||||
|
||||
-----------------------------Exchange composition------------------------------
|
||||
|
||||
X 1.000e-03 mol
|
||||
X 1.000e-003 mol
|
||||
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
||||
NH4X 5.032e-63 5.032e-63 5.032e-60 -0.016
|
||||
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
|
||||
NH4X 5.032e-063 5.032e-063 5.032e-060 -0.016
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 1.000e-03 1.000e-03
|
||||
N 1.000e-03 1.000e-03
|
||||
K 1.000e-003 1.000e-003
|
||||
N 1.000e-003 1.000e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -226,42 +226,42 @@ X 1.000e-03 mol
|
||||
Specific Conductance (uS/cm, 25 oC) = 141
|
||||
Density (g/cm3) = 0.99707
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.000e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 3.350e-10
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Ionic strength = 1.000e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 3.350e-010
|
||||
Total carbon (mol/kg) = 0.000e+000
|
||||
Total CO2 (mol/kg) = 0.000e+000
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -3.350e-10
|
||||
Electrical balance (eq) = -3.350e-010
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 0
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.550973e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
|
||||
K 1.000e-03
|
||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016
|
||||
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016
|
||||
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000
|
||||
N(0) 1.351e-19
|
||||
N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000
|
||||
N(3) 2.119e-16
|
||||
NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016
|
||||
O(0) 5.112e-04
|
||||
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000
|
||||
OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000
|
||||
K 1.000e-003
|
||||
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016
|
||||
KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000
|
||||
N(-3) 0.000e+000
|
||||
NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016
|
||||
NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000
|
||||
N(0) 1.351e-019
|
||||
N2 6.755e-020 6.756e-020 -19.170 -19.170 0.000
|
||||
N(3) 2.119e-016
|
||||
NO2- 2.119e-016 2.044e-016 -15.674 -15.689 -0.016
|
||||
N(5) 1.000e-003
|
||||
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016
|
||||
O(0) 5.112e-004
|
||||
O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -282,37 +282,49 @@ End of simulation.
|
||||
Reading input data for simulation 3.
|
||||
------------------------------------
|
||||
|
||||
TRANSPORT
|
||||
cells 20
|
||||
shifts 5
|
||||
flow_direction forward
|
||||
timest 3600
|
||||
bcond flux flux
|
||||
diffc 0.0
|
||||
length 0.1
|
||||
disp 0.015
|
||||
stagnant 1 6.8e-6 0.3 0.1
|
||||
PRINT
|
||||
reset false
|
||||
TRANSPORT
|
||||
cells 20
|
||||
shifts 5
|
||||
flow_direction forward
|
||||
time_step 3600
|
||||
boundary_conditions flux flux
|
||||
diffusion_coefficient 0.0e-9
|
||||
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.
|
||||
reset false
|
||||
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
|
||||
SOLUTION 0 # Original solution reenters
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
TRANSPORT
|
||||
shifts 10
|
||||
punch_frequency 10
|
||||
punch_cells 1-20
|
||||
SELECTED_OUTPUT
|
||||
file ex13a.sel
|
||||
reset false
|
||||
solution
|
||||
distance true
|
||||
file ex13a.sel
|
||||
reset false
|
||||
solution
|
||||
distance true
|
||||
USER_PUNCH
|
||||
heading Cl_mmol Na_mmol
|
||||
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
||||
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 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
|
||||
|
||||
107
ex13a.sel
107
ex13a.sel
@ -1,42 +1,67 @@
|
||||
soln dist_x Cl_mmol Na_mmol
|
||||
0 -99 0.0000e+00 0.0000e+00
|
||||
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
|
||||
1 0.05 9.6495e-001 8.8504e-001
|
||||
2 0.15 9.1812e-001 6.9360e-001
|
||||
3 0.25 8.4451e-001 4.3288e-001
|
||||
4 0.35 7.1652e-001 1.9734e-001
|
||||
5 0.45 4.9952e-001 6.0705e-002
|
||||
6 0.55 2.4048e-001 1.1785e-002
|
||||
7 0.65 7.2812e-002 1.4039e-003
|
||||
8 0.75 1.3132e-002 9.9324e-005
|
||||
9 0.85 1.2882e-003 3.8318e-006
|
||||
10 0.95 5.2940e-005 6.2140e-008
|
||||
11 1.05 0.0000e+000 0.0000e+000
|
||||
12 1.15 0.0000e+000 0.0000e+000
|
||||
13 1.25 0.0000e+000 0.0000e+000
|
||||
14 1.35 0.0000e+000 0.0000e+000
|
||||
15 1.45 0.0000e+000 0.0000e+000
|
||||
16 1.55 0.0000e+000 0.0000e+000
|
||||
17 1.65 0.0000e+000 0.0000e+000
|
||||
18 1.75 0.0000e+000 0.0000e+000
|
||||
19 1.85 0.0000e+000 0.0000e+000
|
||||
20 1.95 0.0000e+000 0.0000e+000
|
||||
1 0.05 7.5889e-003 2.0250e-002
|
||||
2 0.15 1.7993e-002 5.0943e-002
|
||||
3 0.25 3.3135e-002 1.0209e-001
|
||||
4 0.35 5.3591e-002 1.7480e-001
|
||||
5 0.45 8.0158e-002 2.5484e-001
|
||||
6 0.55 1.1396e-001 3.1308e-001
|
||||
7 0.65 1.5767e-001 3.2277e-001
|
||||
8 0.75 2.1666e-001 2.7968e-001
|
||||
9 0.85 2.9573e-001 2.0468e-001
|
||||
10 0.95 3.8769e-001 1.2726e-001
|
||||
11 1.05 4.6467e-001 6.7581e-002
|
||||
12 1.15 4.9243e-001 3.0745e-002
|
||||
13 1.25 4.5811e-001 1.1988e-002
|
||||
14 1.35 3.7620e-001 3.9981e-003
|
||||
15 1.45 2.7323e-001 1.1366e-003
|
||||
16 1.55 1.7416e-001 2.7440e-004
|
||||
17 1.65 9.6074e-002 5.6038e-005
|
||||
18 1.75 4.5211e-002 9.6477e-006
|
||||
19 1.85 1.7934e-002 1.3954e-006
|
||||
20 1.95 6.4869e-003 1.7678e-007
|
||||
0 -99 1.0001e+000 1.0001e+000
|
||||
1 -99 0.0000e+000 0.0000e+000
|
||||
1 -99 0.0000e+000 0.0000e+000
|
||||
1 -99 0.0000e+000 0.0000e+000
|
||||
1 -99 0.0000e+000 0.0000e+000
|
||||
1 0.05 0.0000e+000 0.0000e+000
|
||||
2 0.15 0.0000e+000 0.0000e+000
|
||||
3 0.25 0.0000e+000 0.0000e+000
|
||||
4 0.35 0.0000e+000 0.0000e+000
|
||||
5 0.45 0.0000e+000 0.0000e+000
|
||||
6 0.55 0.0000e+000 0.0000e+000
|
||||
7 0.65 0.0000e+000 0.0000e+000
|
||||
8 0.75 0.0000e+000 0.0000e+000
|
||||
9 0.85 0.0000e+000 0.0000e+000
|
||||
10 0.95 0.0000e+000 0.0000e+000
|
||||
11 1.05 0.0000e+000 0.0000e+000
|
||||
12 1.15 0.0000e+000 0.0000e+000
|
||||
13 1.25 0.0000e+000 0.0000e+000
|
||||
14 1.35 0.0000e+000 0.0000e+000
|
||||
15 1.45 0.0000e+000 0.0000e+000
|
||||
16 1.55 0.0000e+000 0.0000e+000
|
||||
17 1.65 0.0000e+000 0.0000e+000
|
||||
18 1.75 0.0000e+000 0.0000e+000
|
||||
19 1.85 0.0000e+000 0.0000e+000
|
||||
20 1.95 0.0000e+000 0.0000e+000
|
||||
0 -99 0.0000e+000 0.0000e+000
|
||||
|
||||
261
ex13ac
Normal file
261
ex13ac
Normal file
@ -0,0 +1,261 @@
|
||||
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
|
||||
TRANSPORT
|
||||
-cells 20
|
||||
-shifts 5
|
||||
-flow_direction forward
|
||||
-time_step 3600
|
||||
-boundary_conditions flux flux
|
||||
-diffusion_coefficient 0.0e-9
|
||||
-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 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 0.0e-9
|
||||
-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
|
||||
-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
|
||||
841
ex13ac.out
Normal file
841
ex13ac.out
Normal file
@ -0,0 +1,841 @@
|
||||
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-003 1.000e-003
|
||||
N(5) 1.000e-003 1.000e-003
|
||||
Na 1.000e-003 1.000e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000
|
||||
pe = 13.622 Equilibrium with O2(g)
|
||||
Specific Conductance (uS/cm, 25 oC) = 192
|
||||
Density (g/cm3) = 0.99708
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.500e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 4.551e-010
|
||||
Total carbon (mol/kg) = 0.000e+000
|
||||
Total CO2 (mol/kg) = 0.000e+000
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -1.000e-003
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.550973e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.046e-007 1.001e-007 -6.981 -7.000 -0.019
|
||||
H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018
|
||||
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
|
||||
Cl 1.000e-003
|
||||
Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000
|
||||
N(5) 1.000e-003
|
||||
NO3- 1.000e-003 9.573e-004 -3.000 -3.019 -0.019
|
||||
Na 1.000e-003
|
||||
Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019
|
||||
NaOH 6.327e-011 6.329e-011 -10.199 -10.199 0.000
|
||||
O(0) 5.111e-004
|
||||
O2 2.556e-004 2.556e-004 -3.593 -3.592 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log K(298 K, 1 atm)
|
||||
|
||||
H2(g) -41.24 -44.39 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
Halite -7.62 -6.04 1.58 NaCl
|
||||
O2(g) -0.70 -3.59 -2.89 O2
|
||||
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
SOLUTION 1-41 # Column with KNO3
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
gamma 3.5 0.015
|
||||
EXCHANGE 1-41
|
||||
equilibrate 1
|
||||
X 1.e-3
|
||||
END
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1.
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 1.000e-003 1.000e-003
|
||||
N(5) 1.000e-003 1.000e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000
|
||||
pe = 13.622 Equilibrium with O2(g)
|
||||
Specific Conductance (uS/cm, 25 oC) = 141
|
||||
Density (g/cm3) = 0.99707
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.000e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 3.350e-010
|
||||
Total carbon (mol/kg) = 0.000e+000
|
||||
Total CO2 (mol/kg) = 0.000e+000
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -3.350e-010
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.550973e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000
|
||||
K 1.000e-003
|
||||
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016
|
||||
KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000
|
||||
N(5) 1.000e-003
|
||||
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016
|
||||
O(0) 5.112e-004
|
||||
O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log K(298 K, 1 atm)
|
||||
|
||||
H2(g) -41.24 -44.39 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
O2(g) -0.70 -3.59 -2.89 O2
|
||||
|
||||
|
||||
-------------------------------------------------------
|
||||
Beginning of initial exchange-composition calculations.
|
||||
-------------------------------------------------------
|
||||
|
||||
Exchange 1.
|
||||
|
||||
X 1.000e-003 mol
|
||||
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
-----------------------------------------
|
||||
|
||||
Reaction step 1.
|
||||
|
||||
Using solution 1.
|
||||
Using exchange 1. Exchange assemblage after simulation 2.
|
||||
|
||||
-----------------------------Exchange composition------------------------------
|
||||
|
||||
X 1.000e-003 mol
|
||||
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
|
||||
NH4X 5.032e-063 5.032e-063 5.032e-060 -0.016
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 1.000e-003 1.000e-003
|
||||
N 1.000e-003 1.000e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000 Charge balance
|
||||
pe = 13.622 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 141
|
||||
Density (g/cm3) = 0.99707
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.000e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 3.350e-010
|
||||
Total carbon (mol/kg) = 0.000e+000
|
||||
Total CO2 (mol/kg) = 0.000e+000
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -3.350e-010
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 0
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.550973e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000
|
||||
K 1.000e-003
|
||||
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016
|
||||
KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000
|
||||
N(-3) 0.000e+000
|
||||
NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016
|
||||
NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000
|
||||
N(0) 1.351e-019
|
||||
N2 6.755e-020 6.756e-020 -19.170 -19.170 0.000
|
||||
N(3) 2.119e-016
|
||||
NO2- 2.119e-016 2.044e-016 -15.674 -15.689 -0.016
|
||||
N(5) 1.000e-003
|
||||
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016
|
||||
O(0) 5.112e-004
|
||||
O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log K(298 K, 1 atm)
|
||||
|
||||
H2(g) -41.24 -44.39 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
N2(g) -15.91 -19.17 -3.26 N2
|
||||
NH3(g) -66.93 -65.16 1.77 NH3
|
||||
O2(g) -0.70 -3.59 -2.89 O2
|
||||
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 3.
|
||||
------------------------------------
|
||||
|
||||
PRINT
|
||||
reset false
|
||||
TRANSPORT
|
||||
cells 20
|
||||
shifts 5
|
||||
flow_direction forward
|
||||
time_step 3600
|
||||
boundary_conditions flux flux
|
||||
diffusion_coefficient 0.0e-9
|
||||
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 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 0.0e-9
|
||||
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
|
||||
-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
|
||||
104
ex13b
104
ex13b
@ -1,28 +1,31 @@
|
||||
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
|
||||
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 1-41
|
||||
-equil 1
|
||||
X 1.e-3
|
||||
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
|
||||
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
|
||||
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;
|
||||
@ -45,35 +48,44 @@ MIX 36; 15 .20886; 36 .79114 ;MIX 37; 16 .20886; 37 .7911
|
||||
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_d forward
|
||||
-timest 3600
|
||||
-bcon flux flux
|
||||
-diffc 0.0
|
||||
-length 0.1
|
||||
-disp 0.015
|
||||
-stag 1
|
||||
PRINT
|
||||
-reset false
|
||||
-echo true
|
||||
-cells 20
|
||||
-shifts 5
|
||||
-flow_direction forward
|
||||
-time_step 3600
|
||||
-boundary_conditions flux flux
|
||||
-diffusion_coefficient 0.0e-9
|
||||
-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
|
||||
TRANSPORT
|
||||
-shifts 10
|
||||
-punch_frequency 10
|
||||
-punch_cells 1-20
|
||||
SELECTED_OUTPUT
|
||||
-file ex13b.sel
|
||||
-reset false
|
||||
-distance true
|
||||
-solution
|
||||
USER_PUNCH
|
||||
-head Cl_mmol Na_mmol
|
||||
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
||||
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 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
|
||||
|
||||
266
ex13b.out
266
ex13b.out
@ -22,12 +22,12 @@ 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
|
||||
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
|
||||
@ -46,9 +46,9 @@ Initial solution 0.
|
||||
|
||||
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
|
||||
Cl 1.000e-003 1.000e-003
|
||||
N(5) 1.000e-003 1.000e-003
|
||||
Na 1.000e-003 1.000e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -57,37 +57,37 @@ Initial solution 0.
|
||||
Specific Conductance (uS/cm, 25 oC) = 192
|
||||
Density (g/cm3) = 0.99708
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.500e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 4.551e-10
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Ionic strength = 1.500e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 4.551e-010
|
||||
Total carbon (mol/kg) = 0.000e+000
|
||||
Total CO2 (mol/kg) = 0.000e+000
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -1.000e-03
|
||||
Electrical balance (eq) = -1.000e-003
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.550973e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019
|
||||
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018
|
||||
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
|
||||
Cl 1.000e-03
|
||||
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.573e-04 -3.000 -3.019 -0.019
|
||||
Na 1.000e-03
|
||||
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019
|
||||
NaOH 6.327e-11 6.329e-11 -10.199 -10.199 0.000
|
||||
O(0) 5.111e-04
|
||||
O2 2.556e-04 2.556e-04 -3.593 -3.592 0.000
|
||||
OH- 1.046e-007 1.001e-007 -6.981 -7.000 -0.019
|
||||
H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018
|
||||
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
|
||||
Cl 1.000e-003
|
||||
Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000
|
||||
N(5) 1.000e-003
|
||||
NO3- 1.000e-003 9.573e-004 -3.000 -3.019 -0.019
|
||||
Na 1.000e-003
|
||||
Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019
|
||||
NaOH 6.327e-011 6.329e-011 -10.199 -10.199 0.000
|
||||
O(0) 5.111e-004
|
||||
O2 2.556e-004 2.556e-004 -3.593 -3.592 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -108,18 +108,18 @@ Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
SOLUTION 1-41 # Column with KNO3
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
EXCHANGE 1-41
|
||||
equilibrate 1
|
||||
X 1.e-3
|
||||
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
|
||||
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.
|
||||
@ -131,8 +131,8 @@ Initial solution 1.
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 1.000e-03 1.000e-03
|
||||
N(5) 1.000e-03 1.000e-03
|
||||
K 1.000e-003 1.000e-003
|
||||
N(5) 1.000e-003 1.000e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -141,35 +141,35 @@ Initial solution 1.
|
||||
Specific Conductance (uS/cm, 25 oC) = 141
|
||||
Density (g/cm3) = 0.99707
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.000e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 3.350e-10
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Ionic strength = 1.000e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 3.350e-010
|
||||
Total carbon (mol/kg) = 0.000e+000
|
||||
Total CO2 (mol/kg) = 0.000e+000
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -3.350e-10
|
||||
Electrical balance (eq) = -3.350e-010
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.550973e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
|
||||
K 1.000e-03
|
||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016
|
||||
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016
|
||||
O(0) 5.112e-04
|
||||
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000
|
||||
OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000
|
||||
K 1.000e-003
|
||||
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016
|
||||
KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000
|
||||
N(5) 1.000e-003
|
||||
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016
|
||||
O(0) 5.112e-004
|
||||
O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -186,12 +186,12 @@ Beginning of initial exchange-composition calculations.
|
||||
|
||||
Exchange 1.
|
||||
|
||||
X 1.000e-03 mol
|
||||
X 1.000e-003 mol
|
||||
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
||||
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
@ -204,20 +204,20 @@ Using exchange 1. Exchange assemblage after simulation 2.
|
||||
|
||||
-----------------------------Exchange composition------------------------------
|
||||
|
||||
X 1.000e-03 mol
|
||||
X 1.000e-003 mol
|
||||
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
||||
NH4X 5.032e-63 5.032e-63 5.032e-60 -0.016
|
||||
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
|
||||
NH4X 5.032e-063 5.032e-063 5.032e-060 -0.016
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 1.000e-03 1.000e-03
|
||||
N 1.000e-03 1.000e-03
|
||||
K 1.000e-003 1.000e-003
|
||||
N 1.000e-003 1.000e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -226,42 +226,42 @@ X 1.000e-03 mol
|
||||
Specific Conductance (uS/cm, 25 oC) = 141
|
||||
Density (g/cm3) = 0.99707
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.000e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 3.350e-10
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Ionic strength = 1.000e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 3.350e-010
|
||||
Total carbon (mol/kg) = 0.000e+000
|
||||
Total CO2 (mol/kg) = 0.000e+000
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -3.350e-10
|
||||
Electrical balance (eq) = -3.350e-010
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 0
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.550973e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
|
||||
K 1.000e-03
|
||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016
|
||||
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016
|
||||
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000
|
||||
N(0) 1.351e-19
|
||||
N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000
|
||||
N(3) 2.119e-16
|
||||
NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016
|
||||
O(0) 5.112e-04
|
||||
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000
|
||||
OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000
|
||||
K 1.000e-003
|
||||
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016
|
||||
KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000
|
||||
N(-3) 0.000e+000
|
||||
NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016
|
||||
NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000
|
||||
N(0) 1.351e-019
|
||||
N2 6.755e-020 6.756e-020 -19.170 -19.170 0.000
|
||||
N(3) 2.119e-016
|
||||
NO2- 2.119e-016 2.044e-016 -15.674 -15.689 -0.016
|
||||
N(5) 1.000e-003
|
||||
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016
|
||||
O(0) 5.112e-004
|
||||
O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -282,6 +282,8 @@ End of simulation.
|
||||
Reading input data for simulation 3.
|
||||
------------------------------------
|
||||
|
||||
PRINT
|
||||
reset false
|
||||
MIX 1
|
||||
1 .93038
|
||||
22 .06962
|
||||
@ -403,36 +405,46 @@ Reading input data for simulation 3.
|
||||
20 .20886
|
||||
41 .79114
|
||||
TRANSPORT
|
||||
cells 20
|
||||
shifts 5
|
||||
flow_direction forward
|
||||
timest 3600
|
||||
bcond flux flux
|
||||
diffc 0.0
|
||||
length 0.1
|
||||
disp 0.015
|
||||
stagnant 1
|
||||
PRINT
|
||||
cells 20
|
||||
shifts 5
|
||||
flow_direction forward
|
||||
time_step 3600
|
||||
boundary_conditions flux flux
|
||||
diffusion_coefficient 0.0e-9
|
||||
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.
|
||||
reset false
|
||||
END
|
||||
SOLUTION 0 # Original solution reenters
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
TRANSPORT
|
||||
shifts 10
|
||||
punch_frequency 10
|
||||
punch_cells 1-20
|
||||
SELECTED_OUTPUT
|
||||
file ex13b.sel
|
||||
reset false
|
||||
distance true
|
||||
solution
|
||||
USER_PUNCH
|
||||
heading Cl_mmol Na_mmol
|
||||
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
||||
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 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
|
||||
|
||||
81
ex13b.sel
81
ex13b.sel
@ -1,42 +1,41 @@
|
||||
soln dist_x Cl_mmol Na_mmol
|
||||
0 -99 0.0000e+00 0.0000e+00
|
||||
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
|
||||
1 0.05 9.6495e-001 8.8504e-001
|
||||
2 0.15 9.1812e-001 6.9360e-001
|
||||
3 0.25 8.4451e-001 4.3288e-001
|
||||
4 0.35 7.1652e-001 1.9734e-001
|
||||
5 0.45 4.9952e-001 6.0705e-002
|
||||
6 0.55 2.4048e-001 1.1785e-002
|
||||
7 0.65 7.2813e-002 1.4039e-003
|
||||
8 0.75 1.3132e-002 9.9324e-005
|
||||
9 0.85 1.2882e-003 3.8318e-006
|
||||
10 0.95 5.2941e-005 6.2140e-008
|
||||
11 1.05 0.0000e+000 0.0000e+000
|
||||
12 1.15 0.0000e+000 0.0000e+000
|
||||
13 1.25 0.0000e+000 0.0000e+000
|
||||
14 1.35 0.0000e+000 0.0000e+000
|
||||
15 1.45 0.0000e+000 0.0000e+000
|
||||
16 1.55 0.0000e+000 0.0000e+000
|
||||
17 1.65 0.0000e+000 0.0000e+000
|
||||
18 1.75 0.0000e+000 0.0000e+000
|
||||
19 1.85 0.0000e+000 0.0000e+000
|
||||
20 1.95 0.0000e+000 0.0000e+000
|
||||
1 0.05 7.5889e-003 2.0249e-002
|
||||
2 0.15 1.7993e-002 5.0943e-002
|
||||
3 0.25 3.3135e-002 1.0209e-001
|
||||
4 0.35 5.3590e-002 1.7480e-001
|
||||
5 0.45 8.0158e-002 2.5484e-001
|
||||
6 0.55 1.1395e-001 3.1308e-001
|
||||
7 0.65 1.5766e-001 3.2277e-001
|
||||
8 0.75 2.1666e-001 2.7969e-001
|
||||
9 0.85 2.9573e-001 2.0468e-001
|
||||
10 0.95 3.8768e-001 1.2727e-001
|
||||
11 1.05 4.6467e-001 6.7581e-002
|
||||
12 1.15 4.9243e-001 3.0745e-002
|
||||
13 1.25 4.5811e-001 1.1988e-002
|
||||
14 1.35 3.7620e-001 3.9981e-003
|
||||
15 1.45 2.7323e-001 1.1366e-003
|
||||
16 1.55 1.7416e-001 2.7440e-004
|
||||
17 1.65 9.6075e-002 5.6039e-005
|
||||
18 1.75 4.5211e-002 9.6477e-006
|
||||
19 1.85 1.7934e-002 1.3954e-006
|
||||
20 1.95 6.4870e-003 1.7678e-007
|
||||
|
||||
108
ex13c
108
ex13c
@ -1,28 +1,32 @@
|
||||
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
|
||||
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 # Column with KNO3
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
EXCHANGE 1-121
|
||||
-equil 1
|
||||
X 1.e-3
|
||||
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
|
||||
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
|
||||
@ -144,36 +148,44 @@ 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
|
||||
-timest 3600
|
||||
-tempr 3.0
|
||||
-bcond flux flux
|
||||
-diffc 0.0
|
||||
-length 0.10
|
||||
-disp 0.015
|
||||
-stag 5
|
||||
PRINT
|
||||
-reset false
|
||||
-echo true
|
||||
-cells 20
|
||||
-shifts 5
|
||||
-flow_direction forward
|
||||
-time_step 3600
|
||||
-boundary_conditions flux flux
|
||||
-diffusion_coefficient 0.0e-9
|
||||
-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
|
||||
TRANSPORT
|
||||
-shifts 10
|
||||
-punch_frequency 10
|
||||
-punch_cells 1-20
|
||||
SELECTED_OUTPUT
|
||||
-file ex13c.sel
|
||||
-reset false
|
||||
-solution
|
||||
-distance true
|
||||
USER_PUNCH
|
||||
-head Cl_mmol Na_mmol
|
||||
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
||||
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 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
|
||||
|
||||
269
ex13c.out
269
ex13c.out
@ -22,12 +22,12 @@ 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
|
||||
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
|
||||
@ -46,9 +46,9 @@ Initial solution 0.
|
||||
|
||||
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
|
||||
Cl 1.000e-003 1.000e-003
|
||||
N(5) 1.000e-003 1.000e-003
|
||||
Na 1.000e-003 1.000e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -57,37 +57,37 @@ Initial solution 0.
|
||||
Specific Conductance (uS/cm, 25 oC) = 192
|
||||
Density (g/cm3) = 0.99708
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.500e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 4.551e-10
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Ionic strength = 1.500e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 4.551e-010
|
||||
Total carbon (mol/kg) = 0.000e+000
|
||||
Total CO2 (mol/kg) = 0.000e+000
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -1.000e-03
|
||||
Electrical balance (eq) = -1.000e-003
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.550973e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019
|
||||
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018
|
||||
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
|
||||
Cl 1.000e-03
|
||||
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.573e-04 -3.000 -3.019 -0.019
|
||||
Na 1.000e-03
|
||||
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019
|
||||
NaOH 6.327e-11 6.329e-11 -10.199 -10.199 0.000
|
||||
O(0) 5.111e-04
|
||||
O2 2.556e-04 2.556e-04 -3.593 -3.592 0.000
|
||||
OH- 1.046e-007 1.001e-007 -6.981 -7.000 -0.019
|
||||
H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018
|
||||
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
|
||||
Cl 1.000e-003
|
||||
Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000
|
||||
N(5) 1.000e-003
|
||||
NO3- 1.000e-003 9.573e-004 -3.000 -3.019 -0.019
|
||||
Na 1.000e-003
|
||||
Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019
|
||||
NaOH 6.327e-011 6.329e-011 -10.199 -10.199 0.000
|
||||
O(0) 5.111e-004
|
||||
O2 2.556e-004 2.556e-004 -3.593 -3.592 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -107,19 +107,19 @@ End of simulation.
|
||||
Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
SOLUTION 1-121 # Column with KNO3
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
EXCHANGE 1-121
|
||||
equilibrate 1
|
||||
X 1.e-3
|
||||
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
|
||||
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.
|
||||
@ -131,8 +131,8 @@ Initial solution 1.
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 1.000e-03 1.000e-03
|
||||
N(5) 1.000e-03 1.000e-03
|
||||
K 1.000e-003 1.000e-003
|
||||
N(5) 1.000e-003 1.000e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -141,35 +141,35 @@ Initial solution 1.
|
||||
Specific Conductance (uS/cm, 25 oC) = 141
|
||||
Density (g/cm3) = 0.99707
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.000e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 3.350e-10
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Ionic strength = 1.000e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 3.350e-010
|
||||
Total carbon (mol/kg) = 0.000e+000
|
||||
Total CO2 (mol/kg) = 0.000e+000
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -3.350e-10
|
||||
Electrical balance (eq) = -3.350e-010
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.550973e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
|
||||
K 1.000e-03
|
||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016
|
||||
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016
|
||||
O(0) 5.112e-04
|
||||
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000
|
||||
OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000
|
||||
K 1.000e-003
|
||||
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016
|
||||
KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000
|
||||
N(5) 1.000e-003
|
||||
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016
|
||||
O(0) 5.112e-004
|
||||
O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -186,12 +186,12 @@ Beginning of initial exchange-composition calculations.
|
||||
|
||||
Exchange 1.
|
||||
|
||||
X 1.000e-03 mol
|
||||
X 1.000e-003 mol
|
||||
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
||||
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
|
||||
|
||||
-----------------------------------------
|
||||
Beginning of batch-reaction calculations.
|
||||
@ -204,20 +204,20 @@ Using exchange 1. Exchange assemblage after simulation 2.
|
||||
|
||||
-----------------------------Exchange composition------------------------------
|
||||
|
||||
X 1.000e-03 mol
|
||||
X 1.000e-003 mol
|
||||
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
||||
NH4X 5.032e-63 5.032e-63 5.032e-60 -0.016
|
||||
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
|
||||
NH4X 5.032e-063 5.032e-063 5.032e-060 -0.016
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
K 1.000e-03 1.000e-03
|
||||
N 1.000e-03 1.000e-03
|
||||
K 1.000e-003 1.000e-003
|
||||
N 1.000e-003 1.000e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -226,42 +226,42 @@ X 1.000e-03 mol
|
||||
Specific Conductance (uS/cm, 25 oC) = 141
|
||||
Density (g/cm3) = 0.99707
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.000e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 3.350e-10
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Ionic strength = 1.000e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 3.350e-010
|
||||
Total carbon (mol/kg) = 0.000e+000
|
||||
Total CO2 (mol/kg) = 0.000e+000
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -3.350e-10
|
||||
Electrical balance (eq) = -3.350e-010
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 0
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550973e+01
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.550973e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
|
||||
K 1.000e-03
|
||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016
|
||||
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016
|
||||
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000
|
||||
N(0) 1.351e-19
|
||||
N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000
|
||||
N(3) 2.119e-16
|
||||
NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016
|
||||
N(5) 1.000e-03
|
||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016
|
||||
O(0) 5.112e-04
|
||||
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000
|
||||
OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000
|
||||
K 1.000e-003
|
||||
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016
|
||||
KOH 3.345e-011 3.346e-011 -10.476 -10.476 0.000
|
||||
N(-3) 0.000e+000
|
||||
NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016
|
||||
NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000
|
||||
N(0) 1.351e-019
|
||||
N2 6.755e-020 6.756e-020 -19.170 -19.170 0.000
|
||||
N(3) 2.119e-016
|
||||
NO2- 2.119e-016 2.044e-016 -15.674 -15.689 -0.016
|
||||
N(5) 1.000e-003
|
||||
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016
|
||||
O(0) 5.112e-004
|
||||
O2 2.556e-004 2.556e-004 -3.592 -3.592 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -282,6 +282,8 @@ End of simulation.
|
||||
Reading input data for simulation 3.
|
||||
------------------------------------
|
||||
|
||||
PRINT
|
||||
reset false
|
||||
MIX 1
|
||||
1 0.90712
|
||||
22 0.09288
|
||||
@ -723,37 +725,46 @@ Reading input data for simulation 3.
|
||||
101 0.81000
|
||||
121 0.19000
|
||||
TRANSPORT
|
||||
cells 20
|
||||
shifts 5
|
||||
flow_direction forward
|
||||
timest 3600
|
||||
tempr 3.0
|
||||
bcond flux flux
|
||||
diffc 0.0
|
||||
length 0.10
|
||||
disp 0.015
|
||||
stagnant 5
|
||||
PRINT
|
||||
cells 20
|
||||
shifts 5
|
||||
flow_direction forward
|
||||
time_step 3600
|
||||
boundary_conditions flux flux
|
||||
diffusion_coefficient 0.0e-9
|
||||
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.
|
||||
reset false
|
||||
END
|
||||
SOLUTION 0 # Original solution reenters
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
TRANSPORT
|
||||
shifts 10
|
||||
punch_frequency 10
|
||||
punch_cells 1-20
|
||||
SELECTED_OUTPUT
|
||||
file ex13c.sel
|
||||
reset false
|
||||
solution
|
||||
distance true
|
||||
USER_PUNCH
|
||||
heading Cl_mmol Na_mmol
|
||||
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
||||
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 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
|
||||
|
||||
81
ex13c.sel
81
ex13c.sel
@ -1,42 +1,41 @@
|
||||
soln dist_x Cl_mmol Na_mmol
|
||||
0 -99 0.0000e+00 0.0000e+00
|
||||
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
|
||||
1 0.05 9.7683e-001 8.8829e-001
|
||||
2 0.15 9.4255e-001 6.9066e-001
|
||||
3 0.25 8.7253e-001 4.2503e-001
|
||||
4 0.35 7.2600e-001 1.9091e-001
|
||||
5 0.45 4.8246e-001 5.8021e-002
|
||||
6 0.55 2.2239e-001 1.1177e-002
|
||||
7 0.65 6.5489e-002 1.3256e-003
|
||||
8 0.75 1.1639e-002 9.3569e-005
|
||||
9 0.85 1.1350e-003 3.6065e-006
|
||||
10 0.95 4.6646e-005 5.8485e-008
|
||||
11 1.05 0.0000e+000 0.0000e+000
|
||||
12 1.15 0.0000e+000 0.0000e+000
|
||||
13 1.25 0.0000e+000 0.0000e+000
|
||||
14 1.35 0.0000e+000 0.0000e+000
|
||||
15 1.45 0.0000e+000 0.0000e+000
|
||||
16 1.55 0.0000e+000 0.0000e+000
|
||||
17 1.65 0.0000e+000 0.0000e+000
|
||||
18 1.75 0.0000e+000 0.0000e+000
|
||||
19 1.85 0.0000e+000 0.0000e+000
|
||||
20 1.95 0.0000e+000 0.0000e+000
|
||||
1 0.05 4.7101e-003 1.6916e-002
|
||||
2 0.15 1.0234e-002 4.9729e-002
|
||||
3 0.25 1.8109e-002 1.0883e-001
|
||||
4 0.35 2.9565e-002 1.9194e-001
|
||||
5 0.45 4.7408e-002 2.7841e-001
|
||||
6 0.55 7.7191e-002 3.3492e-001
|
||||
7 0.65 1.2832e-001 3.3632e-001
|
||||
8 0.75 2.1109e-001 2.8375e-001
|
||||
9 0.85 3.2572e-001 2.0251e-001
|
||||
10 0.95 4.4908e-001 1.2304e-001
|
||||
11 1.05 5.3819e-001 6.3977e-002
|
||||
12 1.15 5.5716e-001 2.8554e-002
|
||||
13 1.25 5.0158e-001 1.0943e-002
|
||||
14 1.35 3.9581e-001 3.5935e-003
|
||||
15 1.45 2.7424e-001 1.0078e-003
|
||||
16 1.55 1.6586e-001 2.4047e-004
|
||||
17 1.65 8.6688e-002 4.8621e-005
|
||||
18 1.75 3.8743e-002 8.3007e-006
|
||||
19 1.85 1.4669e-002 1.1922e-006
|
||||
20 1.95 5.0940e-003 1.5016e-007
|
||||
|
||||
60
ex14
60
ex14
@ -1,15 +1,36 @@
|
||||
DATABASE ../database/wateq4f.dat
|
||||
TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions
|
||||
***********
|
||||
PLEASE NOTE: This problem requires database file wateq4f.dat!
|
||||
Arsenic data of Archer and Nordstrom (2002) included in
|
||||
wateq4f.dat (PHREEQC Version 2.8).
|
||||
Results differ from WRIR 99-4259 because of revised data.
|
||||
***********
|
||||
#
|
||||
# Use phreeqc.dat
|
||||
# Dzombak and Morel (1990) aqueous and surface complexation models for arsenic
|
||||
# are defined here
|
||||
#
|
||||
SURFACE_MASTER_SPECIES
|
||||
Surf SurfOH
|
||||
SURFACE_SPECIES
|
||||
Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
|
||||
log_k -15.
|
||||
Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
|
||||
log_k -15.
|
||||
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
|
||||
@ -21,7 +42,7 @@ SOLUTION 1 Brine
|
||||
Cl 6.642 charge
|
||||
C .00396
|
||||
S .004725
|
||||
As .05 umol/kgw
|
||||
As .025 umol/kgw
|
||||
END
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
@ -34,8 +55,8 @@ SELECTED_OUTPUT
|
||||
-reset false
|
||||
-step
|
||||
USER_PUNCH
|
||||
-head m_Ca m_Mg m_Na umol_As pH
|
||||
10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+")
|
||||
-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
|
||||
@ -46,7 +67,7 @@ EXCHANGE 1
|
||||
SURFACE 1
|
||||
-equil solution 1
|
||||
# assumes 1/10 of iron is HFO
|
||||
Hfo_w 0.07 600. 30.
|
||||
SurfOH 0.07 600. 30.
|
||||
END
|
||||
SOLUTION 0 20 x precipitation
|
||||
pH 4.6
|
||||
@ -70,5 +91,14 @@ PRINT
|
||||
ADVECTION
|
||||
-cells 1
|
||||
-shifts 200
|
||||
-print_frequency 20
|
||||
-print_frequency 200
|
||||
USER_GRAPH 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
|
||||
|
||||
404
ex14.sel
404
ex14.sel
@ -1,202 +1,202 @@
|
||||
step m_Ca m_Mg m_Na umol_As pH
|
||||
1 4.6428e-01 1.6167e-01 5.4020e+00 5.0000e-02 5.3496e+00
|
||||
1 5.2071e-04 3.6797e-04 1.0345e-01 2.9703e-04 7.0358e+00
|
||||
2 4.3418e-05 3.0073e-05 2.7681e-02 1.4274e-02 8.4251e+00
|
||||
3 1.6723e-05 1.0553e-05 1.5102e-02 1.7369e-01 9.0861e+00
|
||||
4 1.3810e-05 8.4300e-06 1.2580e-02 3.4749e-01 9.2687e+00
|
||||
5 1.3241e-05 8.0170e-06 1.1705e-02 4.2057e-01 9.3189e+00
|
||||
6 1.3253e-05 8.0279e-06 1.1293e-02 4.3148e-01 9.3249e+00
|
||||
7 1.3481e-05 8.1962e-06 1.1055e-02 4.1548e-01 9.3142e+00
|
||||
8 1.3805e-05 8.4346e-06 1.0889e-02 3.9004e-01 9.2967e+00
|
||||
9 1.4178e-05 8.7091e-06 1.0758e-02 3.6247e-01 9.2767e+00
|
||||
10 1.4581e-05 9.0053e-06 1.0645e-02 3.3557e-01 9.2558e+00
|
||||
11 1.5006e-05 9.3176e-06 1.0542e-02 3.1029e-01 9.2348e+00
|
||||
12 1.5449e-05 9.6438e-06 1.0447e-02 2.8686e-01 9.2138e+00
|
||||
13 1.5911e-05 9.9834e-06 1.0358e-02 2.6525e-01 9.1929e+00
|
||||
14 1.6392e-05 1.0337e-05 1.0274e-02 2.4534e-01 9.1722e+00
|
||||
15 1.6892e-05 1.0704e-05 1.0195e-02 2.2698e-01 9.1517e+00
|
||||
16 1.7412e-05 1.1087e-05 1.0119e-02 2.1004e-01 9.1314e+00
|
||||
17 1.7954e-05 1.1485e-05 1.0047e-02 1.9440e-01 9.1111e+00
|
||||
18 1.8519e-05 1.1901e-05 9.9787e-03 1.7994e-01 9.0910e+00
|
||||
19 1.9109e-05 1.2335e-05 9.9131e-03 1.6656e-01 9.0710e+00
|
||||
20 1.9725e-05 1.2787e-05 9.8504e-03 1.5418e-01 9.0510e+00
|
||||
21 2.0368e-05 1.3260e-05 9.7904e-03 1.4270e-01 9.0311e+00
|
||||
22 2.1041e-05 1.3755e-05 9.7328e-03 1.3206e-01 9.0112e+00
|
||||
23 2.1745e-05 1.4273e-05 9.6775e-03 1.2220e-01 8.9913e+00
|
||||
24 2.2482e-05 1.4815e-05 9.6243e-03 1.1304e-01 8.9714e+00
|
||||
25 2.3254e-05 1.5383e-05 9.5731e-03 1.0454e-01 8.9515e+00
|
||||
26 2.4064e-05 1.5978e-05 9.5238e-03 9.6657e-02 8.9316e+00
|
||||
27 2.4914e-05 1.6603e-05 9.4761e-03 8.9334e-02 8.9116e+00
|
||||
28 2.5807e-05 1.7260e-05 9.4301e-03 8.2534e-02 8.8916e+00
|
||||
29 2.6745e-05 1.7950e-05 9.3855e-03 7.6219e-02 8.8715e+00
|
||||
30 2.7732e-05 1.8675e-05 9.3423e-03 7.0356e-02 8.8514e+00
|
||||
31 2.8770e-05 1.9439e-05 9.3004e-03 6.4912e-02 8.8312e+00
|
||||
32 2.9863e-05 2.0243e-05 9.2597e-03 5.9857e-02 8.8109e+00
|
||||
33 3.1015e-05 2.1090e-05 9.2200e-03 5.5166e-02 8.7905e+00
|
||||
34 3.2230e-05 2.1983e-05 9.1814e-03 5.0812e-02 8.7699e+00
|
||||
35 3.3513e-05 2.2926e-05 9.1436e-03 4.6774e-02 8.7493e+00
|
||||
36 3.4867e-05 2.3922e-05 9.1067e-03 4.3028e-02 8.7285e+00
|
||||
37 3.6299e-05 2.4975e-05 9.0705e-03 3.9555e-02 8.7076e+00
|
||||
38 3.7813e-05 2.6089e-05 9.0350e-03 3.6337e-02 8.6865e+00
|
||||
39 3.9415e-05 2.7267e-05 9.0000e-03 3.3356e-02 8.6653e+00
|
||||
40 4.1113e-05 2.8516e-05 8.9656e-03 3.0597e-02 8.6439e+00
|
||||
41 4.2913e-05 2.9840e-05 8.9315e-03 2.8043e-02 8.6224e+00
|
||||
42 4.4823e-05 3.1244e-05 8.8978e-03 2.5682e-02 8.6006e+00
|
||||
43 4.6851e-05 3.2736e-05 8.8643e-03 2.3500e-02 8.5787e+00
|
||||
44 4.9006e-05 3.4321e-05 8.8310e-03 2.1485e-02 8.5565e+00
|
||||
45 5.1298e-05 3.6006e-05 8.7977e-03 1.9626e-02 8.5342e+00
|
||||
46 5.3738e-05 3.7800e-05 8.7644e-03 1.7911e-02 8.5116e+00
|
||||
47 5.6337e-05 3.9712e-05 8.7309e-03 1.6331e-02 8.4889e+00
|
||||
48 5.9107e-05 4.1749e-05 8.6973e-03 1.4877e-02 8.4658e+00
|
||||
49 6.2064e-05 4.3924e-05 8.6633e-03 1.3539e-02 8.4426e+00
|
||||
50 6.5221e-05 4.6246e-05 8.6288e-03 1.2309e-02 8.4191e+00
|
||||
51 6.8596e-05 4.8728e-05 8.5938e-03 1.1181e-02 8.3954e+00
|
||||
52 7.2206e-05 5.1383e-05 8.5581e-03 1.0146e-02 8.3714e+00
|
||||
53 7.6071e-05 5.4225e-05 8.5216e-03 9.1972e-03 8.3471e+00
|
||||
54 8.0212e-05 5.7271e-05 8.4840e-03 8.3294e-03 8.3226e+00
|
||||
55 8.4653e-05 6.0537e-05 8.4454e-03 7.5361e-03 8.2978e+00
|
||||
56 8.9419e-05 6.4042e-05 8.4055e-03 6.8118e-03 8.2727e+00
|
||||
57 9.4538e-05 6.7807e-05 8.3641e-03 6.1514e-03 8.2473e+00
|
||||
58 1.0004e-04 7.1853e-05 8.3211e-03 5.5498e-03 8.2217e+00
|
||||
59 1.0596e-04 7.6206e-05 8.2762e-03 5.0027e-03 8.1958e+00
|
||||
60 1.1233e-04 8.0892e-05 8.2293e-03 4.5057e-03 8.1696e+00
|
||||
61 1.1919e-04 8.5938e-05 8.1800e-03 4.0548e-03 8.1431e+00
|
||||
62 1.2659e-04 9.1378e-05 8.1283e-03 3.6464e-03 8.1164e+00
|
||||
63 1.3456e-04 9.7244e-05 8.0737e-03 3.2769e-03 8.0894e+00
|
||||
64 1.4317e-04 1.0357e-04 8.0161e-03 2.9432e-03 8.0621e+00
|
||||
65 1.5246e-04 1.1040e-04 7.9550e-03 2.6421e-03 8.0345e+00
|
||||
66 1.6249e-04 1.1778e-04 7.8904e-03 2.3710e-03 8.0067e+00
|
||||
67 1.7301e-04 1.2608e-04 7.8205e-03 2.1257e-03 7.9786e+00
|
||||
68 1.8432e-04 1.3516e-04 7.7465e-03 1.9049e-03 7.9501e+00
|
||||
69 1.9654e-04 1.4497e-04 7.6681e-03 1.7071e-03 7.9214e+00
|
||||
70 2.0974e-04 1.5559e-04 7.5847e-03 1.5302e-03 7.8925e+00
|
||||
71 2.2397e-04 1.6707e-04 7.4960e-03 1.3724e-03 7.8636e+00
|
||||
72 2.3933e-04 1.7947e-04 7.4015e-03 1.2317e-03 7.8345e+00
|
||||
73 2.5587e-04 1.9285e-04 7.3009e-03 1.1064e-03 7.8054e+00
|
||||
74 2.7370e-04 2.0729e-04 7.1938e-03 9.9508e-04 7.7763e+00
|
||||
75 2.9288e-04 2.2286e-04 7.0799e-03 8.9618e-04 7.7472e+00
|
||||
76 3.1349e-04 2.3961e-04 6.9590e-03 8.0844e-04 7.7182e+00
|
||||
77 3.3561e-04 2.5763e-04 6.8306e-03 7.3066e-04 7.6893e+00
|
||||
78 3.5932e-04 2.7696e-04 6.6948e-03 6.6179e-04 7.6606e+00
|
||||
79 3.8469e-04 2.9767e-04 6.5512e-03 6.0086e-04 7.6321e+00
|
||||
80 4.1177e-04 3.1980e-04 6.3998e-03 5.4698e-04 7.6039e+00
|
||||
81 4.4060e-04 3.4340e-04 6.2406e-03 4.9938e-04 7.5760e+00
|
||||
82 4.7122e-04 3.6849e-04 6.0737e-03 4.5735e-04 7.5485e+00
|
||||
83 5.0365e-04 3.9509e-04 5.8993e-03 4.2027e-04 7.5215e+00
|
||||
84 5.3788e-04 4.2320e-04 5.7176e-03 3.8756e-04 7.4950e+00
|
||||
85 5.7386e-04 4.5277e-04 5.5290e-03 3.5874e-04 7.4691e+00
|
||||
86 6.1156e-04 4.8377e-04 5.3342e-03 3.3335e-04 7.4438e+00
|
||||
87 6.5087e-04 5.1613e-04 5.1337e-03 3.1101e-04 7.4193e+00
|
||||
88 6.9168e-04 5.4973e-04 4.9284e-03 2.9135e-04 7.3955e+00
|
||||
89 7.3383e-04 5.8446e-04 4.7190e-03 2.7407e-04 7.3726e+00
|
||||
90 7.7716e-04 6.2017e-04 4.5066e-03 2.5890e-04 7.3505e+00
|
||||
91 8.2146e-04 6.5669e-04 4.2923e-03 2.4559e-04 7.3293e+00
|
||||
92 8.6649e-04 6.9381e-04 4.0771e-03 2.3392e-04 7.3090e+00
|
||||
93 9.1201e-04 7.3133e-04 3.8623e-03 2.2372e-04 7.2897e+00
|
||||
94 9.5775e-04 7.6903e-04 3.6490e-03 2.1480e-04 7.2714e+00
|
||||
95 1.0035e-03 8.0669e-04 3.4384e-03 2.0702e-04 7.2541e+00
|
||||
96 1.0489e-03 8.4407e-04 3.2315e-03 2.0024e-04 7.2377e+00
|
||||
97 1.0937e-03 8.8096e-04 3.0295e-03 1.9436e-04 7.2223e+00
|
||||
98 1.1377e-03 9.1715e-04 2.8333e-03 1.8926e-04 7.2079e+00
|
||||
99 1.1807e-03 9.5246e-04 2.6436e-03 1.8485e-04 7.1945e+00
|
||||
100 1.2224e-03 9.8670e-04 2.4613e-03 1.8105e-04 7.1819e+00
|
||||
101 1.2628e-03 1.0197e-03 2.2869e-03 1.7780e-04 7.1703e+00
|
||||
102 1.3015e-03 1.0514e-03 2.1208e-03 1.7501e-04 7.1595e+00
|
||||
103 1.3386e-03 1.0817e-03 1.9634e-03 1.7264e-04 7.1495e+00
|
||||
104 1.3740e-03 1.1105e-03 1.8148e-03 1.7063e-04 7.1403e+00
|
||||
105 1.4074e-03 1.1377e-03 1.6752e-03 1.6893e-04 7.1318e+00
|
||||
106 1.4391e-03 1.1633e-03 1.5445e-03 1.6752e-04 7.1239e+00
|
||||
107 1.4689e-03 1.1874e-03 1.4225e-03 1.6634e-04 7.1168e+00
|
||||
108 1.4968e-03 1.2099e-03 1.3090e-03 1.6537e-04 7.1102e+00
|
||||
109 1.5229e-03 1.2309e-03 1.2038e-03 1.6458e-04 7.1042e+00
|
||||
110 1.5472e-03 1.2503e-03 1.1066e-03 1.6394e-04 7.0987e+00
|
||||
111 1.5699e-03 1.2683e-03 1.0170e-03 1.6344e-04 7.0937e+00
|
||||
112 1.5909e-03 1.2849e-03 9.3458e-04 1.6305e-04 7.0891e+00
|
||||
113 1.6103e-03 1.3002e-03 8.5896e-04 1.6275e-04 7.0850e+00
|
||||
114 1.6282e-03 1.3143e-03 7.8971e-04 1.6254e-04 7.0812e+00
|
||||
115 1.6448e-03 1.3271e-03 7.2642e-04 1.6239e-04 7.0777e+00
|
||||
116 1.6600e-03 1.3389e-03 6.6867e-04 1.6229e-04 7.0746e+00
|
||||
117 1.6740e-03 1.3496e-03 6.1608e-04 1.6225e-04 7.0718e+00
|
||||
118 1.6868e-03 1.3594e-03 5.6824e-04 1.6224e-04 7.0692e+00
|
||||
119 1.6986e-03 1.3682e-03 5.2478e-04 1.6226e-04 7.0669e+00
|
||||
120 1.7093e-03 1.3763e-03 4.8535e-04 1.6230e-04 7.0648e+00
|
||||
121 1.7192e-03 1.3836e-03 4.4962e-04 1.6236e-04 7.0629e+00
|
||||
122 1.7282e-03 1.3901e-03 4.1727e-04 1.6244e-04 7.0612e+00
|
||||
123 1.7365e-03 1.3960e-03 3.8800e-04 1.6252e-04 7.0596e+00
|
||||
124 1.7440e-03 1.4014e-03 3.6155e-04 1.6262e-04 7.0582e+00
|
||||
125 1.7509e-03 1.4062e-03 3.3765e-04 1.6272e-04 7.0569e+00
|
||||
126 1.7572e-03 1.4105e-03 3.1609e-04 1.6282e-04 7.0558e+00
|
||||
127 1.7630e-03 1.4143e-03 2.9664e-04 1.6292e-04 7.0547e+00
|
||||
128 1.7683e-03 1.4178e-03 2.7910e-04 1.6302e-04 7.0538e+00
|
||||
129 1.7731e-03 1.4208e-03 2.6330e-04 1.6312e-04 7.0529e+00
|
||||
130 1.7774e-03 1.4236e-03 2.4907e-04 1.6321e-04 7.0522e+00
|
||||
131 1.7815e-03 1.4260e-03 2.3626e-04 1.6331e-04 7.0515e+00
|
||||
132 1.7851e-03 1.4281e-03 2.2472e-04 1.6339e-04 7.0509e+00
|
||||
133 1.7885e-03 1.4300e-03 2.1435e-04 1.6348e-04 7.0503e+00
|
||||
134 1.7916e-03 1.4317e-03 2.0502e-04 1.6356e-04 7.0498e+00
|
||||
135 1.7944e-03 1.4331e-03 1.9662e-04 1.6364e-04 7.0494e+00
|
||||
136 1.7970e-03 1.4344e-03 1.8908e-04 1.6371e-04 7.0490e+00
|
||||
137 1.7994e-03 1.4355e-03 1.8230e-04 1.6377e-04 7.0486e+00
|
||||
138 1.8016e-03 1.4364e-03 1.7621e-04 1.6384e-04 7.0483e+00
|
||||
139 1.8036e-03 1.4372e-03 1.7073e-04 1.6390e-04 7.0480e+00
|
||||
140 1.8055e-03 1.4379e-03 1.6582e-04 1.6395e-04 7.0477e+00
|
||||
141 1.8072e-03 1.4385e-03 1.6140e-04 1.6400e-04 7.0475e+00
|
||||
142 1.8088e-03 1.4390e-03 1.5743e-04 1.6405e-04 7.0473e+00
|
||||
143 1.8103e-03 1.4394e-03 1.5387e-04 1.6409e-04 7.0471e+00
|
||||
144 1.8117e-03 1.4397e-03 1.5068e-04 1.6413e-04 7.0469e+00
|
||||
145 1.8130e-03 1.4399e-03 1.4780e-04 1.6417e-04 7.0467e+00
|
||||
146 1.8142e-03 1.4401e-03 1.4523e-04 1.6421e-04 7.0466e+00
|
||||
147 1.8153e-03 1.4402e-03 1.4291e-04 1.6424e-04 7.0465e+00
|
||||
148 1.8164e-03 1.4402e-03 1.4084e-04 1.6427e-04 7.0464e+00
|
||||
149 1.8174e-03 1.4402e-03 1.3897e-04 1.6429e-04 7.0463e+00
|
||||
150 1.8183e-03 1.4402e-03 1.3730e-04 1.6432e-04 7.0462e+00
|
||||
151 1.8192e-03 1.4401e-03 1.3580e-04 1.6434e-04 7.0461e+00
|
||||
152 1.8200e-03 1.4400e-03 1.3445e-04 1.6436e-04 7.0461e+00
|
||||
153 1.8208e-03 1.4399e-03 1.3325e-04 1.6438e-04 7.0460e+00
|
||||
154 1.8216e-03 1.4397e-03 1.3216e-04 1.6440e-04 7.0459e+00
|
||||
155 1.8223e-03 1.4396e-03 1.3119e-04 1.6441e-04 7.0459e+00
|
||||
156 1.8230e-03 1.4394e-03 1.3032e-04 1.6443e-04 7.0459e+00
|
||||
157 1.8236e-03 1.4391e-03 1.2953e-04 1.6444e-04 7.0458e+00
|
||||
158 1.8243e-03 1.4389e-03 1.2883e-04 1.6446e-04 7.0458e+00
|
||||
159 1.8249e-03 1.4386e-03 1.2820e-04 1.6447e-04 7.0458e+00
|
||||
160 1.8255e-03 1.4384e-03 1.2763e-04 1.6448e-04 7.0457e+00
|
||||
161 1.8260e-03 1.4381e-03 1.2713e-04 1.6449e-04 7.0457e+00
|
||||
162 1.8266e-03 1.4378e-03 1.2667e-04 1.6450e-04 7.0457e+00
|
||||
163 1.8271e-03 1.4375e-03 1.2626e-04 1.6451e-04 7.0457e+00
|
||||
164 1.8276e-03 1.4372e-03 1.2590e-04 1.6451e-04 7.0457e+00
|
||||
165 1.8281e-03 1.4369e-03 1.2557e-04 1.6452e-04 7.0457e+00
|
||||
166 1.8286e-03 1.4366e-03 1.2527e-04 1.6453e-04 7.0457e+00
|
||||
167 1.8291e-03 1.4363e-03 1.2501e-04 1.6453e-04 7.0456e+00
|
||||
168 1.8296e-03 1.4360e-03 1.2477e-04 1.6454e-04 7.0456e+00
|
||||
169 1.8300e-03 1.4356e-03 1.2456e-04 1.6454e-04 7.0456e+00
|
||||
170 1.8305e-03 1.4353e-03 1.2437e-04 1.6455e-04 7.0456e+00
|
||||
171 1.8309e-03 1.4350e-03 1.2420e-04 1.6455e-04 7.0456e+00
|
||||
172 1.8313e-03 1.4347e-03 1.2404e-04 1.6456e-04 7.0456e+00
|
||||
173 1.8318e-03 1.4343e-03 1.2390e-04 1.6456e-04 7.0456e+00
|
||||
174 1.8322e-03 1.4340e-03 1.2378e-04 1.6456e-04 7.0456e+00
|
||||
175 1.8326e-03 1.4337e-03 1.2367e-04 1.6457e-04 7.0456e+00
|
||||
176 1.8330e-03 1.4333e-03 1.2357e-04 1.6457e-04 7.0456e+00
|
||||
177 1.8334e-03 1.4330e-03 1.2348e-04 1.6457e-04 7.0456e+00
|
||||
178 1.8338e-03 1.4327e-03 1.2340e-04 1.6458e-04 7.0456e+00
|
||||
179 1.8342e-03 1.4323e-03 1.2333e-04 1.6458e-04 7.0457e+00
|
||||
180 1.8346e-03 1.4320e-03 1.2326e-04 1.6458e-04 7.0457e+00
|
||||
181 1.8349e-03 1.4317e-03 1.2321e-04 1.6458e-04 7.0457e+00
|
||||
182 1.8353e-03 1.4313e-03 1.2315e-04 1.6459e-04 7.0457e+00
|
||||
183 1.8357e-03 1.4310e-03 1.2311e-04 1.6459e-04 7.0457e+00
|
||||
184 1.8360e-03 1.4307e-03 1.2306e-04 1.6459e-04 7.0457e+00
|
||||
185 1.8364e-03 1.4304e-03 1.2303e-04 1.6459e-04 7.0457e+00
|
||||
186 1.8368e-03 1.4300e-03 1.2299e-04 1.6460e-04 7.0457e+00
|
||||
187 1.8371e-03 1.4297e-03 1.2296e-04 1.6460e-04 7.0457e+00
|
||||
188 1.8375e-03 1.4294e-03 1.2294e-04 1.6460e-04 7.0457e+00
|
||||
189 1.8378e-03 1.4291e-03 1.2291e-04 1.6460e-04 7.0457e+00
|
||||
190 1.8382e-03 1.4287e-03 1.2289e-04 1.6460e-04 7.0457e+00
|
||||
191 1.8385e-03 1.4284e-03 1.2287e-04 1.6460e-04 7.0457e+00
|
||||
192 1.8388e-03 1.4281e-03 1.2285e-04 1.6461e-04 7.0457e+00
|
||||
193 1.8392e-03 1.4278e-03 1.2284e-04 1.6461e-04 7.0457e+00
|
||||
194 1.8395e-03 1.4275e-03 1.2282e-04 1.6461e-04 7.0457e+00
|
||||
195 1.8398e-03 1.4272e-03 1.2281e-04 1.6461e-04 7.0457e+00
|
||||
196 1.8402e-03 1.4269e-03 1.2280e-04 1.6461e-04 7.0458e+00
|
||||
197 1.8405e-03 1.4266e-03 1.2279e-04 1.6461e-04 7.0458e+00
|
||||
198 1.8408e-03 1.4263e-03 1.2278e-04 1.6462e-04 7.0458e+00
|
||||
199 1.8411e-03 1.4260e-03 1.2277e-04 1.6462e-04 7.0458e+00
|
||||
200 1.8415e-03 1.4257e-03 1.2276e-04 1.6462e-04 7.0458e+00
|
||||
step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
|
||||
1 4.6428e-001 1.6167e-001 5.4020e+000 2.5000e-002 5.3496e+000 0.0000e+000
|
||||
1 5.3624e-004 3.7904e-004 1.0442e-001 1.7500e-004 7.0231e+000 9.7684e-001
|
||||
2 3.7590e-005 2.5680e-005 2.6099e-002 1.5914e-002 8.4899e+000 9.7682e-001
|
||||
3 1.6262e-005 1.0214e-005 1.4868e-002 1.6914e-001 9.1080e+000 9.7665e-001
|
||||
4 1.3697e-005 8.3470e-006 1.2537e-002 3.2054e-001 9.2763e+000 9.7633e-001
|
||||
5 1.3183e-005 7.9742e-006 1.1698e-002 3.8283e-001 9.3229e+000 9.7595e-001
|
||||
6 1.3211e-005 7.9967e-006 1.1297e-002 3.9106e-001 9.3277e+000 9.7556e-001
|
||||
7 1.3443e-005 8.1685e-006 1.1061e-002 3.7601e-001 9.3165e+000 9.7518e-001
|
||||
8 1.3768e-005 8.4077e-006 1.0896e-002 3.5282e-001 9.2988e+000 9.7483e-001
|
||||
9 1.4141e-005 8.6818e-006 1.0765e-002 3.2785e-001 9.2788e+000 9.7450e-001
|
||||
10 1.4543e-005 8.9774e-006 1.0651e-002 3.0353e-001 9.2578e+000 9.7420e-001
|
||||
11 1.4966e-005 9.2887e-006 1.0549e-002 2.8068e-001 9.2367e+000 9.7392e-001
|
||||
12 1.5409e-005 9.6139e-006 1.0453e-002 2.5951e-001 9.2157e+000 9.7366e-001
|
||||
13 1.5869e-005 9.9523e-006 1.0364e-002 2.3997e-001 9.1948e+000 9.7342e-001
|
||||
14 1.6348e-005 1.0304e-005 1.0280e-002 2.2197e-001 9.1741e+000 9.7319e-001
|
||||
15 1.6846e-005 1.0671e-005 1.0200e-002 2.0537e-001 9.1536e+000 9.7299e-001
|
||||
16 1.7365e-005 1.1052e-005 1.0124e-002 1.9005e-001 9.1332e+000 9.7280e-001
|
||||
17 1.7905e-005 1.1449e-005 1.0052e-002 1.7590e-001 9.1130e+000 9.7262e-001
|
||||
18 1.8468e-005 1.1863e-005 9.9830e-003 1.6282e-001 9.0929e+000 9.7246e-001
|
||||
19 1.9055e-005 1.2295e-005 9.9173e-003 1.5072e-001 9.0728e+000 9.7231e-001
|
||||
20 1.9668e-005 1.2746e-005 9.8544e-003 1.3951e-001 9.0528e+000 9.7217e-001
|
||||
21 2.0309e-005 1.3217e-005 9.7942e-003 1.2913e-001 9.0329e+000 9.7204e-001
|
||||
22 2.0979e-005 1.3710e-005 9.7365e-003 1.1950e-001 9.0130e+000 9.7192e-001
|
||||
23 2.1681e-005 1.4225e-005 9.6810e-003 1.1057e-001 8.9931e+000 9.7181e-001
|
||||
24 2.2415e-005 1.4765e-005 9.6277e-003 1.0228e-001 8.9732e+000 9.7171e-001
|
||||
25 2.3184e-005 1.5331e-005 9.5764e-003 9.4585e-002 8.9533e+000 9.7161e-001
|
||||
26 2.3991e-005 1.5924e-005 9.5270e-003 8.7442e-002 8.9334e+000 9.7153e-001
|
||||
27 2.4837e-005 1.6547e-005 9.4793e-003 8.0810e-002 8.9134e+000 9.7145e-001
|
||||
28 2.5726e-005 1.7201e-005 9.4332e-003 7.4651e-002 8.8934e+000 9.7137e-001
|
||||
29 2.6661e-005 1.7888e-005 9.3885e-003 6.8931e-002 8.8733e+000 9.7130e-001
|
||||
30 2.7643e-005 1.8610e-005 9.3453e-003 6.3619e-002 8.8532e+000 9.7124e-001
|
||||
31 2.8677e-005 1.9370e-005 9.3033e-003 5.8687e-002 8.8330e+000 9.7118e-001
|
||||
32 2.9765e-005 2.0171e-005 9.2626e-003 5.4108e-002 8.8127e+000 9.7113e-001
|
||||
33 3.0913e-005 2.1014e-005 9.2229e-003 4.9856e-002 8.7923e+000 9.7108e-001
|
||||
34 3.2123e-005 2.1904e-005 9.1843e-003 4.5911e-002 8.7717e+000 9.7103e-001
|
||||
35 3.3399e-005 2.2843e-005 9.1465e-003 4.2251e-002 8.7511e+000 9.7099e-001
|
||||
36 3.4748e-005 2.3835e-005 9.1096e-003 3.8856e-002 8.7303e+000 9.7095e-001
|
||||
37 3.6174e-005 2.4883e-005 9.0735e-003 3.5709e-002 8.7094e+000 9.7091e-001
|
||||
38 3.7681e-005 2.5992e-005 9.0380e-003 3.2792e-002 8.6883e+000 9.7088e-001
|
||||
39 3.9277e-005 2.7166e-005 9.0031e-003 3.0090e-002 8.6671e+000 9.7085e-001
|
||||
40 4.0968e-005 2.8409e-005 8.9688e-003 2.7589e-002 8.6457e+000 9.7082e-001
|
||||
41 4.2761e-005 2.9728e-005 8.9348e-003 2.5274e-002 8.6241e+000 9.7080e-001
|
||||
42 4.4663e-005 3.1127e-005 8.9012e-003 2.3134e-002 8.6024e+000 9.7077e-001
|
||||
43 4.6683e-005 3.2612e-005 8.8679e-003 2.1156e-002 8.5805e+000 9.7075e-001
|
||||
44 4.8830e-005 3.4191e-005 8.8347e-003 1.9330e-002 8.5583e+000 9.7073e-001
|
||||
45 5.1113e-005 3.5870e-005 8.8016e-003 1.7644e-002 8.5360e+000 9.7072e-001
|
||||
46 5.3544e-005 3.7658e-005 8.7686e-003 1.6090e-002 8.5134e+000 9.7070e-001
|
||||
47 5.6134e-005 3.9563e-005 8.7354e-003 1.4658e-002 8.4906e+000 9.7069e-001
|
||||
48 5.8895e-005 4.1594e-005 8.7020e-003 1.3340e-002 8.4676e+000 9.7067e-001
|
||||
49 6.1843e-005 4.3761e-005 8.6684e-003 1.2128e-002 8.4443e+000 9.7066e-001
|
||||
50 6.4991e-005 4.6077e-005 8.6343e-003 1.1014e-002 8.4208e+000 9.7065e-001
|
||||
51 6.8357e-005 4.8553e-005 8.5997e-003 9.9912e-003 8.3970e+000 9.7064e-001
|
||||
52 7.1959e-005 5.1202e-005 8.5645e-003 9.0536e-003 8.3730e+000 9.7063e-001
|
||||
53 7.5817e-005 5.4039e-005 8.5285e-003 8.1948e-003 8.3487e+000 9.7062e-001
|
||||
54 7.9952e-005 5.7081e-005 8.4916e-003 7.4090e-003 8.3241e+000 9.7061e-001
|
||||
55 8.4389e-005 6.0344e-005 8.4536e-003 6.6909e-003 8.2992e+000 9.7061e-001
|
||||
56 8.9153e-005 6.3848e-005 8.4144e-003 6.0354e-003 8.2740e+000 9.7060e-001
|
||||
57 9.4273e-005 6.7614e-005 8.3739e-003 5.4378e-003 8.2486e+000 9.7060e-001
|
||||
58 9.9780e-005 7.1665e-005 8.3317e-003 4.8938e-003 8.2229e+000 9.7059e-001
|
||||
59 1.0571e-004 7.6025e-005 8.2879e-003 4.3991e-003 8.1968e+000 9.7059e-001
|
||||
60 1.1210e-004 8.0724e-005 8.2421e-003 3.9499e-003 8.1705e+000 9.7058e-001
|
||||
61 1.1898e-004 8.5790e-005 8.1941e-003 3.5426e-003 8.1439e+000 9.7058e-001
|
||||
62 1.2642e-004 9.1256e-005 8.1437e-003 3.1739e-003 8.1169e+000 9.7058e-001
|
||||
63 1.3444e-004 9.7158e-005 8.0906e-003 2.8406e-003 8.0897e+000 9.7057e-001
|
||||
64 1.4311e-004 1.0354e-004 8.0346e-003 2.5397e-003 8.0622e+000 9.7057e-001
|
||||
65 1.5248e-004 1.1043e-004 7.9753e-003 2.2685e-003 8.0344e+000 9.7057e-001
|
||||
66 1.6262e-004 1.1789e-004 7.9125e-003 2.0245e-003 8.0063e+000 9.7057e-001
|
||||
67 1.7332e-004 1.2626e-004 7.8449e-003 1.8040e-003 7.9778e+000 9.7056e-001
|
||||
68 1.8480e-004 1.3546e-004 7.7731e-003 1.6057e-003 7.9490e+000 9.7056e-001
|
||||
69 1.9723e-004 1.4544e-004 7.6971e-003 1.4283e-003 7.9199e+000 9.7056e-001
|
||||
70 2.1069e-004 1.5626e-004 7.6162e-003 1.2699e-003 7.8906e+000 9.7056e-001
|
||||
71 2.2524e-004 1.6799e-004 7.5299e-003 1.1288e-003 7.8611e+000 9.7056e-001
|
||||
72 2.4097e-004 1.8068e-004 7.4380e-003 1.0034e-003 7.8315e+000 9.7056e-001
|
||||
73 2.5797e-004 1.9443e-004 7.3399e-003 8.9191e-004 7.8019e+000 9.7056e-001
|
||||
74 2.7633e-004 2.0930e-004 7.2353e-003 7.9309e-004 7.7721e+000 9.7056e-001
|
||||
75 2.9614e-004 2.2537e-004 7.1238e-003 7.0558e-004 7.7424e+000 9.7056e-001
|
||||
76 3.1749e-004 2.4272e-004 7.0050e-003 6.2820e-004 7.7127e+000 9.7056e-001
|
||||
77 3.4047e-004 2.6142e-004 6.8787e-003 5.5986e-004 7.6831e+000 9.7055e-001
|
||||
78 3.6515e-004 2.8154e-004 6.7444e-003 4.9958e-004 7.6537e+000 9.7055e-001
|
||||
79 3.9161e-004 3.0315e-004 6.6021e-003 4.4647e-004 7.6245e+000 9.7055e-001
|
||||
80 4.1992e-004 3.2630e-004 6.4514e-003 3.9973e-004 7.5955e+000 9.7055e-001
|
||||
81 4.5012e-004 3.5102e-004 6.2925e-003 3.5863e-004 7.5669e+000 9.7055e-001
|
||||
82 4.8224e-004 3.7736e-004 6.1252e-003 3.2253e-004 7.5387e+000 9.7055e-001
|
||||
83 5.1628e-004 4.0530e-004 5.9497e-003 2.9083e-004 7.5111e+000 9.7055e-001
|
||||
84 5.5224e-004 4.3485e-004 5.7663e-003 2.6302e-004 7.4840e+000 9.7055e-001
|
||||
85 5.9006e-004 4.6596e-004 5.5755e-003 2.3863e-004 7.4575e+000 9.7055e-001
|
||||
86 6.2966e-004 4.9856e-004 5.3777e-003 2.1724e-004 7.4317e+000 9.7055e-001
|
||||
87 6.7092e-004 5.3256e-004 5.1736e-003 1.9850e-004 7.4068e+000 9.7055e-001
|
||||
88 7.1371e-004 5.6784e-004 4.9642e-003 1.8207e-004 7.3826e+000 9.7055e-001
|
||||
89 7.5783e-004 6.0424e-004 4.7503e-003 1.6767e-004 7.3594e+000 9.7055e-001
|
||||
90 8.0307e-004 6.4159e-004 4.5331e-003 1.5504e-004 7.3371e+000 9.7055e-001
|
||||
91 8.4920e-004 6.7967e-004 4.3138e-003 1.4396e-004 7.3158e+000 9.7055e-001
|
||||
92 8.9594e-004 7.1827e-004 4.0935e-003 1.3424e-004 7.2955e+000 9.7055e-001
|
||||
93 9.4302e-004 7.5715e-004 3.8736e-003 1.2571e-004 7.2762e+000 9.7055e-001
|
||||
94 9.9015e-004 7.9606e-004 3.6553e-003 1.1821e-004 7.2580e+000 9.7055e-001
|
||||
95 1.0370e-003 8.3475e-004 3.4400e-003 1.1162e-004 7.2408e+000 9.7055e-001
|
||||
96 1.0834e-003 8.7299e-004 3.2287e-003 1.0582e-004 7.2247e+000 9.7055e-001
|
||||
97 1.1289e-003 9.1055e-004 3.0227e-003 1.0071e-004 7.2096e+000 9.7055e-001
|
||||
98 1.1734e-003 9.4720e-004 2.8229e-003 9.6214e-005 7.1956e+000 9.7055e-001
|
||||
99 1.2167e-003 9.8276e-004 2.6302e-003 9.2244e-005 7.1825e+000 9.7055e-001
|
||||
100 1.2584e-003 1.0171e-003 2.4453e-003 8.8738e-005 7.1704e+000 9.7055e-001
|
||||
101 1.2985e-003 1.0500e-003 2.2688e-003 8.5640e-005 7.1591e+000 9.7055e-001
|
||||
102 1.3369e-003 1.0814e-003 2.1010e-003 8.2900e-005 7.1488e+000 9.7055e-001
|
||||
103 1.3733e-003 1.1112e-003 1.9424e-003 8.0474e-005 7.1393e+000 9.7055e-001
|
||||
104 1.4079e-003 1.1393e-003 1.7931e-003 7.8324e-005 7.1305e+000 9.7055e-001
|
||||
105 1.4404e-003 1.1658e-003 1.6530e-003 7.6418e-005 7.1225e+000 9.7055e-001
|
||||
106 1.4710e-003 1.1906e-003 1.5221e-003 7.4726e-005 7.1152e+000 9.7055e-001
|
||||
107 1.4996e-003 1.2137e-003 1.4003e-003 7.3222e-005 7.1085e+000 9.7055e-001
|
||||
108 1.5263e-003 1.2352e-003 1.2872e-003 7.1886e-005 7.1024e+000 9.7055e-001
|
||||
109 1.5511e-003 1.2551e-003 1.1827e-003 7.0697e-005 7.0968e+000 9.7055e-001
|
||||
110 1.5740e-003 1.2734e-003 1.0862e-003 6.9639e-005 7.0918e+000 9.7055e-001
|
||||
111 1.5953e-003 1.2903e-003 9.9740e-004 6.8697e-005 7.0872e+000 9.7055e-001
|
||||
112 1.6149e-003 1.3058e-003 9.1591e-004 6.7857e-005 7.0831e+000 9.7055e-001
|
||||
113 1.6329e-003 1.3199e-003 8.4127e-004 6.7108e-005 7.0793e+000 9.7055e-001
|
||||
114 1.6495e-003 1.3329e-003 7.7304e-004 6.6440e-005 7.0759e+000 9.7055e-001
|
||||
115 1.6646e-003 1.3446e-003 7.1078e-004 6.5843e-005 7.0729e+000 9.7055e-001
|
||||
116 1.6785e-003 1.3553e-003 6.5406e-004 6.5311e-005 7.0701e+000 9.7055e-001
|
||||
117 1.6913e-003 1.3650e-003 6.0247e-004 6.4836e-005 7.0676e+000 9.7055e-001
|
||||
118 1.7029e-003 1.3737e-003 5.5561e-004 6.4411e-005 7.0653e+000 9.7055e-001
|
||||
119 1.7135e-003 1.3816e-003 5.1310e-004 6.4031e-005 7.0633e+000 9.7055e-001
|
||||
120 1.7231e-003 1.3887e-003 4.7457e-004 6.3692e-005 7.0615e+000 9.7055e-001
|
||||
121 1.7319e-003 1.3951e-003 4.3969e-004 6.3389e-005 7.0598e+000 9.7055e-001
|
||||
122 1.7400e-003 1.4009e-003 4.0815e-004 6.3117e-005 7.0583e+000 9.7055e-001
|
||||
123 1.7473e-003 1.4060e-003 3.7964e-004 6.2875e-005 7.0570e+000 9.7055e-001
|
||||
124 1.7539e-003 1.4106e-003 3.5390e-004 6.2658e-005 7.0558e+000 9.7055e-001
|
||||
125 1.7600e-003 1.4147e-003 3.3067e-004 6.2464e-005 7.0547e+000 9.7055e-001
|
||||
126 1.7655e-003 1.4184e-003 3.0971e-004 6.2290e-005 7.0537e+000 9.7055e-001
|
||||
127 1.7705e-003 1.4216e-003 2.9083e-004 6.2135e-005 7.0529e+000 9.7055e-001
|
||||
128 1.7751e-003 1.4245e-003 2.7382e-004 6.1996e-005 7.0521e+000 9.7055e-001
|
||||
129 1.7793e-003 1.4271e-003 2.5850e-004 6.1872e-005 7.0514e+000 9.7055e-001
|
||||
130 1.7831e-003 1.4293e-003 2.4471e-004 6.1760e-005 7.0508e+000 9.7055e-001
|
||||
131 1.7866e-003 1.4313e-003 2.3230e-004 6.1661e-005 7.0502e+000 9.7055e-001
|
||||
132 1.7897e-003 1.4330e-003 2.2113e-004 6.1572e-005 7.0497e+000 9.7055e-001
|
||||
133 1.7927e-003 1.4345e-003 2.1110e-004 6.1493e-005 7.0492e+000 9.7055e-001
|
||||
134 1.7953e-003 1.4358e-003 2.0207e-004 6.1422e-005 7.0488e+000 9.7055e-001
|
||||
135 1.7978e-003 1.4370e-003 1.9396e-004 6.1358e-005 7.0485e+000 9.7055e-001
|
||||
136 1.8000e-003 1.4379e-003 1.8667e-004 6.1301e-005 7.0481e+000 9.7055e-001
|
||||
137 1.8021e-003 1.4388e-003 1.8012e-004 6.1251e-005 7.0479e+000 9.7055e-001
|
||||
138 1.8040e-003 1.4395e-003 1.7424e-004 6.1206e-005 7.0476e+000 9.7055e-001
|
||||
139 1.8057e-003 1.4400e-003 1.6896e-004 6.1165e-005 7.0474e+000 9.7055e-001
|
||||
140 1.8074e-003 1.4405e-003 1.6421e-004 6.1129e-005 7.0472e+000 9.7055e-001
|
||||
141 1.8089e-003 1.4409e-003 1.5995e-004 6.1097e-005 7.0470e+000 9.7055e-001
|
||||
142 1.8103e-003 1.4412e-003 1.5613e-004 6.1069e-005 7.0468e+000 9.7055e-001
|
||||
143 1.8116e-003 1.4414e-003 1.5269e-004 6.1043e-005 7.0467e+000 9.7055e-001
|
||||
144 1.8128e-003 1.4416e-003 1.4961e-004 6.1021e-005 7.0465e+000 9.7055e-001
|
||||
145 1.8139e-003 1.4417e-003 1.4685e-004 6.1001e-005 7.0464e+000 9.7055e-001
|
||||
146 1.8150e-003 1.4417e-003 1.4436e-004 6.0983e-005 7.0463e+000 9.7055e-001
|
||||
147 1.8160e-003 1.4417e-003 1.4214e-004 6.0967e-005 7.0462e+000 9.7055e-001
|
||||
148 1.8169e-003 1.4417e-003 1.4014e-004 6.0953e-005 7.0461e+000 9.7055e-001
|
||||
149 1.8178e-003 1.4416e-003 1.3834e-004 6.0941e-005 7.0461e+000 9.7055e-001
|
||||
150 1.8186e-003 1.4415e-003 1.3673e-004 6.0930e-005 7.0460e+000 9.7055e-001
|
||||
151 1.8194e-003 1.4413e-003 1.3529e-004 6.0920e-005 7.0459e+000 9.7055e-001
|
||||
152 1.8202e-003 1.4412e-003 1.3399e-004 6.0912e-005 7.0459e+000 9.7055e-001
|
||||
153 1.8209e-003 1.4410e-003 1.3283e-004 6.0904e-005 7.0458e+000 9.7055e-001
|
||||
154 1.8216e-003 1.4408e-003 1.3179e-004 6.0898e-005 7.0458e+000 9.7055e-001
|
||||
155 1.8223e-003 1.4405e-003 1.3085e-004 6.0892e-005 7.0458e+000 9.7055e-001
|
||||
156 1.8229e-003 1.4403e-003 1.3001e-004 6.0888e-005 7.0457e+000 9.7055e-001
|
||||
157 1.8235e-003 1.4400e-003 1.2926e-004 6.0884e-005 7.0457e+000 9.7055e-001
|
||||
158 1.8241e-003 1.4397e-003 1.2858e-004 6.0880e-005 7.0457e+000 9.7055e-001
|
||||
159 1.8247e-003 1.4394e-003 1.2798e-004 6.0877e-005 7.0457e+000 9.7055e-001
|
||||
160 1.8252e-003 1.4391e-003 1.2743e-004 6.0874e-005 7.0457e+000 9.7055e-001
|
||||
161 1.8258e-003 1.4388e-003 1.2695e-004 6.0872e-005 7.0456e+000 9.7055e-001
|
||||
162 1.8263e-003 1.4385e-003 1.2651e-004 6.0871e-005 7.0456e+000 9.7055e-001
|
||||
163 1.8268e-003 1.4382e-003 1.2612e-004 6.0869e-005 7.0456e+000 9.7055e-001
|
||||
164 1.8273e-003 1.4379e-003 1.2577e-004 6.0868e-005 7.0456e+000 9.7055e-001
|
||||
165 1.8278e-003 1.4376e-003 1.2545e-004 6.0868e-005 7.0456e+000 9.7055e-001
|
||||
166 1.8283e-003 1.4372e-003 1.2517e-004 6.0867e-005 7.0456e+000 9.7055e-001
|
||||
167 1.8287e-003 1.4369e-003 1.2491e-004 6.0867e-005 7.0456e+000 9.7055e-001
|
||||
168 1.8292e-003 1.4366e-003 1.2468e-004 6.0867e-005 7.0456e+000 9.7055e-001
|
||||
169 1.8296e-003 1.4362e-003 1.2448e-004 6.0867e-005 7.0456e+000 9.7055e-001
|
||||
170 1.8301e-003 1.4359e-003 1.2430e-004 6.0867e-005 7.0456e+000 9.7055e-001
|
||||
171 1.8305e-003 1.4355e-003 1.2413e-004 6.0868e-005 7.0456e+000 9.7055e-001
|
||||
172 1.8309e-003 1.4352e-003 1.2399e-004 6.0868e-005 7.0456e+000 9.7055e-001
|
||||
173 1.8313e-003 1.4348e-003 1.2385e-004 6.0869e-005 7.0456e+000 9.7055e-001
|
||||
174 1.8317e-003 1.4345e-003 1.2373e-004 6.0869e-005 7.0456e+000 9.7055e-001
|
||||
175 1.8321e-003 1.4342e-003 1.2363e-004 6.0870e-005 7.0456e+000 9.7055e-001
|
||||
176 1.8325e-003 1.4338e-003 1.2353e-004 6.0871e-005 7.0456e+000 9.7055e-001
|
||||
177 1.8329e-003 1.4335e-003 1.2345e-004 6.0872e-005 7.0456e+000 9.7055e-001
|
||||
178 1.8333e-003 1.4331e-003 1.2337e-004 6.0873e-005 7.0456e+000 9.7055e-001
|
||||
179 1.8337e-003 1.4328e-003 1.2330e-004 6.0874e-005 7.0456e+000 9.7054e-001
|
||||
180 1.8341e-003 1.4325e-003 1.2324e-004 6.0875e-005 7.0456e+000 9.7054e-001
|
||||
181 1.8345e-003 1.4321e-003 1.2318e-004 6.0876e-005 7.0456e+000 9.7054e-001
|
||||
182 1.8348e-003 1.4318e-003 1.2313e-004 6.0878e-005 7.0457e+000 9.7054e-001
|
||||
183 1.8352e-003 1.4315e-003 1.2309e-004 6.0879e-005 7.0457e+000 9.7054e-001
|
||||
184 1.8356e-003 1.4311e-003 1.2305e-004 6.0880e-005 7.0457e+000 9.7054e-001
|
||||
185 1.8359e-003 1.4308e-003 1.2301e-004 6.0881e-005 7.0457e+000 9.7054e-001
|
||||
186 1.8363e-003 1.4305e-003 1.2298e-004 6.0883e-005 7.0457e+000 9.7054e-001
|
||||
187 1.8367e-003 1.4301e-003 1.2295e-004 6.0884e-005 7.0457e+000 9.7054e-001
|
||||
188 1.8370e-003 1.4298e-003 1.2293e-004 6.0885e-005 7.0457e+000 9.7054e-001
|
||||
189 1.8374e-003 1.4295e-003 1.2290e-004 6.0887e-005 7.0457e+000 9.7054e-001
|
||||
190 1.8377e-003 1.4292e-003 1.2288e-004 6.0888e-005 7.0457e+000 9.7054e-001
|
||||
191 1.8381e-003 1.4288e-003 1.2286e-004 6.0890e-005 7.0457e+000 9.7054e-001
|
||||
192 1.8384e-003 1.4285e-003 1.2285e-004 6.0891e-005 7.0457e+000 9.7054e-001
|
||||
193 1.8387e-003 1.4282e-003 1.2283e-004 6.0892e-005 7.0457e+000 9.7054e-001
|
||||
194 1.8391e-003 1.4279e-003 1.2282e-004 6.0894e-005 7.0457e+000 9.7054e-001
|
||||
195 1.8394e-003 1.4276e-003 1.2281e-004 6.0895e-005 7.0457e+000 9.7054e-001
|
||||
196 1.8397e-003 1.4273e-003 1.2279e-004 6.0897e-005 7.0457e+000 9.7054e-001
|
||||
197 1.8401e-003 1.4270e-003 1.2278e-004 6.0898e-005 7.0458e+000 9.7054e-001
|
||||
198 1.8404e-003 1.4266e-003 1.2278e-004 6.0899e-005 7.0458e+000 9.7054e-001
|
||||
199 1.8407e-003 1.4263e-003 1.2277e-004 6.0901e-005 7.0458e+000 9.7054e-001
|
||||
200 1.8410e-003 1.4260e-003 1.2276e-004 6.0902e-005 7.0458e+000 9.7054e-001
|
||||
|
||||
139
ex15
139
ex15
@ -1,7 +1,11 @@
|
||||
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
|
||||
SOLUTION 0 Pulse solution with NTA and cobalt
|
||||
units umol/L
|
||||
pH 6
|
||||
@ -11,14 +15,15 @@ SOLUTION 0 Pulse solution with NTA and cobalt
|
||||
Co 5.23
|
||||
Na 1000
|
||||
Cl 1000
|
||||
END
|
||||
SOLUTION 1-10 Background solution initially filling column # 1-20
|
||||
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
|
||||
#
|
||||
@ -67,7 +72,7 @@ RATES Rate expressions for the four kinetic reactions
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
KINETICS 1-10 Four kinetic reactions for all cells # 1-20
|
||||
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
|
||||
@ -81,44 +86,114 @@ KINETICS 1-10 Four kinetic reactions for all cells # 1-20
|
||||
-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
|
||||
-heading hours Co_sorb CoNta_sorb Biomass
|
||||
-headings hours Co_sorb CoNta_sorb Biomass
|
||||
-start
|
||||
10 punch TOTAL_TIME/3600 + 1800/3600 # TOTAL_TIME/3600 + 900/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
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 # 20
|
||||
-length 1 # 0.5
|
||||
-shifts 20 # 40
|
||||
-time_step 3600 # 1800
|
||||
-cells 10
|
||||
-lengths 1
|
||||
-shifts 20
|
||||
-time_step 3600
|
||||
-flow_direction forward
|
||||
-boundary_condition flux flux
|
||||
-dispersivity .05
|
||||
-boundary_conditions flux flux
|
||||
-dispersivities .05
|
||||
-correct_disp true
|
||||
-diffusion_coef 0.0e-9
|
||||
-punch_cells 10 # 20
|
||||
-punch_frequency 1 # 2
|
||||
-print_cells 10 # 20
|
||||
-print_frequency 5 # 10
|
||||
-diffusion_coefficient 0.0e-9
|
||||
-punch_cells 10
|
||||
-punch_frequency 1
|
||||
-print_cells 10
|
||||
-print_frequency 5
|
||||
|
||||
COPY solution 101 0 # initial column solution becomes influent
|
||||
END
|
||||
PRINT
|
||||
-selected_out false
|
||||
SOLUTION 0 New infilling solution, same as background solution
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Na 1000
|
||||
Cl 1000
|
||||
END
|
||||
PRINT
|
||||
-selected_out true
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
-shifts 55 # 110
|
||||
-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 0.0e-9
|
||||
-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
|
||||
|
||||
231
ex15.sel
231
ex15.sel
@ -1,78 +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 4.8355e-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
|
||||
1 transp 10 9.5 0 0 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 5.0000e-001 0.0000e+000 0.0000e+000 0.0000e+000
|
||||
1 transp 10 9.5 3600 1 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 1.5000e+000 0.0000e+000 0.0000e+000 1.3572e-004
|
||||
1 transp 10 9.5 7200 2 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.5000e+000 0.0000e+000 0.0000e+000 1.3544e-004
|
||||
1 transp 10 9.5 10800 3 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.5000e+000 0.0000e+000 0.0000e+000 1.3515e-004
|
||||
1 transp 10 9.5 14400 4 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 4.5000e+000 0.0000e+000 0.0000e+000 1.3487e-004
|
||||
1 transp 10 9.5 18000 5 6 14.3937 4.1637e-017 4.8355e-019 8.3076e-013 2.3172e-014 5.5000e+000 6.1781e-018 1.4377e-022 1.3459e-004
|
||||
1 transp 10 9.5 21600 6 6.00019 14.3935 5.3587e-015 7.6672e-015 1.0687e-010 2.8548e-012 6.5000e+000 1.0994e-015 2.6066e-018 1.3431e-004
|
||||
1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-013 3.4338e-012 2.1803e-009 6.2065e-011 7.5000e+000 2.2731e-014 9.7754e-016 1.3406e-004
|
||||
1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-013 1.8088e-010 1.6028e-008 4.1366e-010 8.5000e+000 1.5703e-013 4.8045e-014 1.3399e-004
|
||||
1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-012 1.9561e-009 5.6030e-008 1.0331e-009 9.5000e+000 4.8525e-013 5.5433e-013 1.3445e-004
|
||||
1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-012 8.0004e-009 1.1153e-007 1.6551e-009 1.0500e+001 9.8421e-013 2.4608e-012 1.3556e-004
|
||||
1 transp 10 9.5 39600 11 6.30614 14.0851 1.5152e-011 2.0272e-008 1.4940e-007 2.6695e-009 1.1500e+001 1.7623e-012 6.7849e-012 1.3707e-004
|
||||
1 transp 10 9.5 43200 12 6.35376 14.0371 1.9799e-011 4.1065e-008 1.7494e-007 4.1384e-009 1.2500e+001 2.9364e-012 1.4662e-011 1.3886e-004
|
||||
1 transp 10 9.5 46800 13 6.3909 13.9998 2.3996e-011 7.2616e-008 1.9464e-007 6.0380e-009 1.3500e+001 4.6059e-012 2.7261e-011 1.4085e-004
|
||||
1 transp 10 9.5 50400 14 6.4217 13.9688 2.7923e-011 1.1683e-007 2.1099e-007 8.3484e-009 1.4500e+001 6.8561e-012 4.5675e-011 1.4301e-004
|
||||
1 transp 10 9.5 54000 15 6.44804 13.9423 3.1619e-011 1.7515e-007 2.2486e-007 1.1052e-008 1.5500e+001 9.7615e-012 7.0827e-011 1.4533e-004
|
||||
1 transp 10 9.5 57600 16 6.47097 13.9193 3.5087e-011 2.4844e-007 2.3669e-007 1.4128e-008 1.6500e+001 1.3385e-011 1.0340e-010 1.4778e-004
|
||||
1 transp 10 9.5 61200 17 6.49117 13.8989 3.8321e-011 3.3699e-007 2.4675e-007 1.7546e-008 1.7500e+001 1.7779e-011 1.4381e-010 1.5036e-004
|
||||
1 transp 10 9.5 64800 18 6.50914 13.8808 4.1316e-011 4.4051e-007 2.5526e-007 2.1274e-008 1.8500e+001 2.2982e-011 1.9215e-010 1.5306e-004
|
||||
1 transp 10 9.5 68400 19 6.52519 13.8647 4.4065e-011 5.5820e-007 2.6236e-007 2.5276e-008 1.9500e+001 2.9022e-011 2.4826e-010 1.5586e-004
|
||||
1 transp 10 9.5 72000 20 6.53959 13.8502 4.6562e-011 6.8880e-007 2.6819e-007 2.9517e-008 2.0500e+001 3.5915e-011 3.1170e-010 1.5876e-004
|
||||
2 transp 10 9.5 72000 0 6.53959 13.8502 4.6562e-011 6.8880e-007 2.6819e-007 2.9517e-008 2.0500e+001 0.0000e+000 0.0000e+000 0.0000e+000
|
||||
2 transp 10 9.5 75600 1 6.55254 13.8371 4.8804e-011 8.3068e-007 2.7284e-007 3.3961e-008 2.1500e+001 4.3669e-011 3.8179e-010 1.6174e-004
|
||||
2 transp 10 9.5 79200 2 6.56419 13.8254 5.0791e-011 9.8198e-007 2.7644e-007 3.8576e-008 2.2500e+001 5.2280e-011 4.5769e-010 1.6481e-004
|
||||
2 transp 10 9.5 82800 3 6.57469 13.8148 5.2526e-011 1.1406e-006 2.7905e-007 4.3329e-008 2.3500e+001 6.1739e-011 5.3842e-010 1.6796e-004
|
||||
2 transp 10 9.5 86400 4 6.58413 13.8053 5.4012e-011 1.3046e-006 2.8077e-007 4.8193e-008 2.4500e+001 7.2027e-011 6.2293e-010 1.7117e-004
|
||||
2 transp 10 9.5 90000 5 6.59263 13.7967 5.5256e-011 1.4717e-006 2.8168e-007 5.3142e-008 2.5500e+001 8.3123e-011 7.1013e-010 1.7444e-004
|
||||
2 transp 10 9.5 93600 6 6.60028 13.789 5.6269e-011 1.6400e-006 2.8183e-007 5.8153e-008 2.6500e+001 9.4998e-011 7.9893e-010 1.7778e-004
|
||||
2 transp 10 9.5 97200 7 6.60754 13.7817 5.7056e-011 1.8075e-006 2.8103e-007 6.3208e-008 2.7500e+001 1.0762e-010 8.8826e-010 1.8116e-004
|
||||
2 transp 10 9.5 100800 8 6.61795 13.7713 5.7637e-011 1.9718e-006 2.7717e-007 6.8258e-008 2.8500e+001 1.2096e-010 9.7697e-010 1.8457e-004
|
||||
2 transp 10 9.5 104400 9 6.64212 13.7473 5.8212e-011 2.1299e-006 2.6478e-007 7.3002e-008 2.9500e+001 1.3490e-010 1.0636e-009 1.8791e-004
|
||||
2 transp 10 9.5 108000 10 6.6795 13.7103 5.8949e-011 2.2783e-006 2.4602e-007 7.7114e-008 3.0500e+001 1.4924e-010 1.1465e-009 1.9109e-004
|
||||
2 transp 10 9.5 111600 11 6.69156 13.6985 5.8746e-011 2.4117e-006 2.3846e-007 8.1911e-008 3.1500e+001 1.6415e-010 1.2236e-009 1.9424e-004
|
||||
2 transp 10 9.5 115200 12 6.68638 13.7039 5.7684e-011 2.5260e-006 2.3696e-007 8.7374e-008 3.2500e+001 1.7978e-010 1.2925e-009 1.9741e-004
|
||||
2 transp 10 9.5 118800 13 6.67462 13.7157 5.6097e-011 2.6183e-006 2.3676e-007 9.3127e-008 3.3500e+001 1.9616e-010 1.3514e-009 2.0062e-004
|
||||
2 transp 10 9.5 122400 14 6.66009 13.7304 5.4144e-011 2.6860e-006 2.3630e-007 9.8982e-008 3.4500e+001 2.1330e-010 1.3987e-009 2.0387e-004
|
||||
2 transp 10 9.5 126000 15 6.64373 13.7469 5.1900e-011 2.7276e-006 2.3520e-007 1.0486e-007 3.5500e+001 2.3114e-010 1.4332e-009 2.0716e-004
|
||||
2 transp 10 9.5 129600 16 6.62579 13.7649 4.9419e-011 2.7424e-006 2.3341e-007 1.1072e-007 3.6500e+001 2.4964e-010 1.4540e-009 2.1047e-004
|
||||
2 transp 10 9.5 133200 17 6.60638 13.7845 4.6754e-011 2.7304e-006 2.3091e-007 1.1652e-007 3.7500e+001 2.6875e-010 1.4608e-009 2.1379e-004
|
||||
2 transp 10 9.5 136800 18 6.58562 13.8054 4.3956e-011 2.6927e-006 2.2772e-007 1.2223e-007 3.8500e+001 2.8841e-010 1.4537e-009 2.1712e-004
|
||||
2 transp 10 9.5 140400 19 6.56361 13.8275 4.1075e-011 2.6309e-006 2.2386e-007 1.2780e-007 3.9500e+001 3.0854e-010 1.4333e-009 2.2044e-004
|
||||
2 transp 10 9.5 144000 20 6.54047 13.8508 3.8158e-011 2.5474e-006 2.1934e-007 1.3320e-007 4.0500e+001 3.2906e-010 1.4004e-009 2.2375e-004
|
||||
2 transp 10 9.5 147600 21 6.51631 13.8751 3.5247e-011 2.4449e-006 2.1419e-007 1.3841e-007 4.1500e+001 3.4990e-010 1.3562e-009 2.2702e-004
|
||||
2 transp 10 9.5 151200 22 6.49127 13.9003 3.2379e-011 2.3266e-006 2.0845e-007 1.4337e-007 4.2500e+001 3.7097e-010 1.3021e-009 2.3026e-004
|
||||
2 transp 10 9.5 154800 23 6.46547 13.9262 2.9588e-011 2.1956e-006 2.0213e-007 1.4806e-007 4.3500e+001 3.9217e-010 1.2398e-009 2.3344e-004
|
||||
2 transp 10 9.5 158400 24 6.43907 13.9527 2.6899e-011 2.0552e-006 1.9529e-007 1.5245e-007 4.4500e+001 4.1340e-010 1.1710e-009 2.3656e-004
|
||||
2 transp 10 9.5 162000 25 6.41223 13.9797 2.4336e-011 1.9087e-006 1.8794e-007 1.5649e-007 4.5500e+001 4.3456e-010 1.0972e-009 2.3959e-004
|
||||
2 transp 10 9.5 165600 26 6.38512 14.0069 2.1913e-011 1.7589e-006 1.8013e-007 1.6016e-007 4.6500e+001 4.5554e-010 1.0202e-009 2.4253e-004
|
||||
2 transp 10 9.5 169200 27 6.35794 14.0343 1.9643e-011 1.6088e-006 1.7189e-007 1.6342e-007 4.7500e+001 4.7623e-010 9.4150e-010 2.4537e-004
|
||||
2 transp 10 9.5 172800 28 6.33089 14.0614 1.7532e-011 1.4607e-006 1.6329e-007 1.6624e-007 4.8500e+001 4.9652e-010 8.6254e-010 2.4809e-004
|
||||
2 transp 10 9.5 176400 29 6.30416 14.0883 1.5584e-011 1.3168e-006 1.5436e-007 1.6859e-007 4.9500e+001 5.1630e-010 7.8460e-010 2.5068e-004
|
||||
2 transp 10 9.5 180000 30 6.27797 14.1146 1.3798e-011 1.1788e-006 1.4516e-007 1.7047e-007 5.0500e+001 5.3545e-010 7.0877e-010 2.5312e-004
|
||||
2 transp 10 9.5 183600 31 6.25252 14.1402 1.2170e-011 1.0482e-006 1.3576e-007 1.7185e-007 5.1500e+001 5.5388e-010 6.3597e-010 2.5541e-004
|
||||
2 transp 10 9.5 187200 32 6.228 14.1648 1.0695e-011 9.2591e-007 1.2623e-007 1.7274e-007 5.2500e+001 5.7148e-010 5.6693e-010 2.5754e-004
|
||||
2 transp 10 9.5 190800 33 6.20459 14.1883 9.3648e-012 8.1273e-007 1.1666e-007 1.7316e-007 5.3500e+001 5.8818e-010 5.0219e-010 2.5949e-004
|
||||
2 transp 10 9.5 194400 34 6.18244 14.2105 8.1717e-012 7.0904e-007 1.0712e-007 1.7312e-007 5.4500e+001 6.0391e-010 4.4212e-010 2.6127e-004
|
||||
2 transp 10 9.5 198000 35 6.16167 14.2314 7.1059e-012 6.1497e-007 9.7713e-008 1.7268e-007 5.5500e+001 6.1861e-010 3.8695e-010 2.6286e-004
|
||||
2 transp 10 9.5 201600 36 6.14237 14.2508 6.1578e-012 5.3042e-007 8.8524e-008 1.7187e-007 5.6500e+001 6.3226e-010 3.3676e-010 2.6427e-004
|
||||
2 transp 10 9.5 205200 37 6.12459 14.2686 5.3178e-012 4.5509e-007 7.9641e-008 1.7075e-007 5.7500e+001 6.4483e-010 2.9149e-010 2.6550e-004
|
||||
2 transp 10 9.5 208800 38 6.10837 14.2849 4.5763e-012 3.8853e-007 7.1145e-008 1.6940e-007 5.8500e+001 6.5634e-010 2.5101e-010 2.6655e-004
|
||||
2 transp 10 9.5 212400 39 6.09369 14.2996 3.9244e-012 3.3017e-007 6.3107e-008 1.6787e-007 5.9500e+001 6.6679e-010 2.1511e-010 2.6742e-004
|
||||
2 transp 10 9.5 216000 40 6.08053 14.3129 3.3534e-012 2.7937e-007 5.5584e-008 1.6623e-007 6.0500e+001 6.7624e-010 1.8349e-010 2.6813e-004
|
||||
2 transp 10 9.5 219600 41 6.06883 14.3246 2.8552e-012 2.3545e-007 4.8619e-008 1.6454e-007 6.1500e+001 6.8474e-010 1.5585e-010 2.6869e-004
|
||||
2 transp 10 9.5 223200 42 6.05851 14.335 2.4224e-012 1.9772e-007 4.2241e-008 1.6286e-007 6.2500e+001 6.9233e-010 1.3184e-010 2.6910e-004
|
||||
2 transp 10 9.5 226800 43 6.04948 14.3441 2.0479e-012 1.6548e-007 3.6461e-008 1.6123e-007 6.3500e+001 6.9911e-010 1.1112e-010 2.6938e-004
|
||||
2 transp 10 9.5 230400 44 6.04163 14.3519 1.7253e-012 1.3809e-007 3.1277e-008 1.5969e-007 6.4500e+001 7.0513e-010 9.3326e-011 2.6955e-004
|
||||
2 transp 10 9.5 234000 45 6.03487 14.3587 1.4485e-012 1.1491e-007 2.6672e-008 1.5827e-007 6.5500e+001 7.1047e-010 7.8132e-011 2.6960e-004
|
||||
2 transp 10 9.5 237600 46 6.02908 14.3645 1.2122e-012 9.5378e-008 2.2620e-008 1.5699e-007 6.6500e+001 7.1521e-010 6.5220e-011 2.6957e-004
|
||||
2 transp 10 9.5 241200 47 6.02415 14.3695 1.0113e-012 7.8988e-008 1.9086e-008 1.5585e-007 6.7500e+001 7.1941e-010 5.4292e-011 2.6945e-004
|
||||
2 transp 10 9.5 244800 48 6.01999 14.3737 8.4110e-013 6.5277e-008 1.6027e-008 1.5485e-007 6.8500e+001 7.2315e-010 4.5082e-011 2.6926e-004
|
||||
2 transp 10 9.5 248400 49 6.01648 14.3772 6.9760e-013 5.3842e-008 1.3400e-008 1.5400e-007 6.9500e+001 7.2648e-010 3.7348e-011 2.6901e-004
|
||||
2 transp 10 9.5 252000 50 6.01355 14.3801 5.7705e-013 4.4330e-008 1.1160e-008 1.5328e-007 7.0500e+001 7.2947e-010 3.0873e-011 2.6870e-004
|
||||
2 transp 10 9.5 255600 51 6.01111 14.3826 4.7615e-013 3.6437e-008 9.2604e-009 1.5268e-007 7.1500e+001 7.3215e-010 2.5469e-011 2.6836e-004
|
||||
2 transp 10 9.5 259200 52 6.00908 14.3846 3.9198e-013 2.9901e-008 7.6592e-009 1.5220e-007 7.2500e+001 7.3458e-010 2.0972e-011 2.6798e-004
|
||||
2 transp 10 9.5 262800 53 6.00741 14.3863 3.2200e-013 2.4501e-008 6.3161e-009 1.5182e-007 7.3500e+001 7.3678e-010 1.7238e-011 2.6756e-004
|
||||
2 transp 10 9.5 266400 54 6.00603 14.3877 2.6398e-013 2.0046e-008 5.1944e-009 1.5152e-007 7.4500e+001 7.3880e-010 1.4145e-011 2.6713e-004
|
||||
2 transp 10 9.5 270000 55 6.0049 14.3888 2.1600e-013 1.6379e-008 4.2615e-009 1.5130e-007 7.5500e+001 7.4066e-010 1.1589e-011 2.6667e-004
|
||||
3 transp 20 9.75 0 0 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.5000e-001 0.0000e+000 0.0000e+000 0.0000e+000
|
||||
3 transp 20 9.75 3600 2 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 1.2500e+000 0.0000e+000 0.0000e+000 1.3572e-004
|
||||
3 transp 20 9.75 7200 4 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.2500e+000 0.0000e+000 0.0000e+000 1.3544e-004
|
||||
3 transp 20 9.75 10800 6 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.2500e+000 0.0000e+000 0.0000e+000 1.3515e-004
|
||||
3 transp 20 9.75 14400 8 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 4.2500e+000 0.0000e+000 0.0000e+000 1.3487e-004
|
||||
3 transp 20 9.75 18000 10 6 14.3937 1.5238e-020 5.3049e-026 3.0403e-016 6.9464e-018 5.2500e+000 6.1742e-022 4.9718e-030 1.3459e-004
|
||||
3 transp 20 9.75 21600 12 6.00001 14.3937 1.5975e-016 4.1405e-018 3.1874e-012 5.1715e-014 6.2500e+000 6.9697e-018 4.6156e-022 1.3431e-004
|
||||
3 transp 20 9.75 25200 14 6.00099 14.3927 2.2502e-014 7.4018e-014 4.4795e-010 6.5633e-012 7.2500e+000 1.1424e-015 1.0363e-017 1.3404e-004
|
||||
3 transp 20 9.75 28800 16 6.0195 14.3741 4.3142e-013 2.8750e-011 8.2301e-009 1.3296e-010 8.2500e+000 2.6874e-014 4.0925e-015 1.3383e-004
|
||||
3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-012 6.9410e-010 4.1215e-008 5.3477e-010 9.2500e+000 1.5046e-013 1.1367e-013 1.3395e-004
|
||||
3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-012 3.8106e-009 9.2952e-008 1.0126e-009 1.0250e+001 4.0151e-013 7.6561e-013 1.3465e-004
|
||||
3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-011 1.1318e-008 1.3563e-007 1.7217e-009 1.1250e+001 8.1923e-013 2.6789e-012 1.3586e-004
|
||||
3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-011 2.5308e-008 1.6402e-007 2.8233e-009 1.2250e+001 1.4964e-012 6.7447e-012 1.3740e-004
|
||||
3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-011 4.8085e-008 1.8503e-007 4.3370e-009 1.3250e+001 2.5327e-012 1.4004e-011 1.3918e-004
|
||||
3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-011 8.1880e-008 2.0233e-007 6.2593e-009 1.4250e+001 4.0203e-012 2.5577e-011 1.4114e-004
|
||||
3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-011 1.2863e-007 2.1712e-007 8.5892e-009 1.5250e+001 6.0449e-012 4.2563e-011 1.4326e-004
|
||||
3 transp 20 9.75 57600 32 6.46311 13.9271 3.3464e-011 1.8983e-007 2.2986e-007 1.1319e-008 1.6250e+001 8.6853e-012 6.5952e-011 1.4553e-004
|
||||
3 transp 20 9.75 61200 34 6.48462 13.9055 3.6842e-011 2.6645e-007 2.4084e-007 1.4430e-008 1.7250e+001 1.2011e-011 9.6546e-011 1.4793e-004
|
||||
3 transp 20 9.75 64800 36 6.50373 13.8863 4.0006e-011 3.5884e-007 2.5026e-007 1.7897e-008 1.8250e+001 1.6082e-011 1.3490e-010 1.5046e-004
|
||||
3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-011 4.6679e-007 2.5828e-007 2.1688e-008 1.9250e+001 2.0945e-011 1.8130e-010 1.5310e-004
|
||||
3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-011 5.8950e-007 2.6500e-007 2.5768e-008 2.0250e+001 2.6637e-011 2.3572e-010 1.5584e-004
|
||||
4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-011 5.8950e-007 2.6500e-007 2.5768e-008 2.0250e+001 0.0000e+000 0.0000e+000 0.0000e+000
|
||||
4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-011 7.2569e-007 2.7053e-007 3.0100e-008 2.1250e+001 3.3181e-011 2.9788e-010 1.5869e-004
|
||||
4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-011 8.7369e-007 2.7496e-007 3.4649e-008 2.2250e+001 4.0590e-011 3.6721e-010 1.6162e-004
|
||||
4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-011 1.0315e-006 2.7837e-007 3.9378e-008 2.3250e+001 4.8869e-011 4.4295e-010 1.6463e-004
|
||||
4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-011 1.1969e-006 2.8083e-007 4.4255e-008 2.4250e+001 5.8011e-011 5.2415e-010 1.6773e-004
|
||||
4 transp 20 9.75 90000 10 6.5927 13.7967 5.5412e-011 1.3677e-006 2.8242e-007 4.9249e-008 2.5250e+001 6.8003e-011 6.0975e-010 1.7089e-004
|
||||
4 transp 20 9.75 93600 12 6.60083 13.7885 5.6614e-011 1.5416e-006 2.8320e-007 5.4332e-008 2.6250e+001 7.8824e-011 6.9861e-010 1.7412e-004
|
||||
4 transp 20 9.75 97200 14 6.60819 13.7811 5.7579e-011 1.7164e-006 2.8319e-007 5.9478e-008 2.7250e+001 9.0448e-011 7.8957e-010 1.7741e-004
|
||||
4 transp 20 9.75 100800 16 6.61729 13.7719 5.8329e-011 1.8898e-006 2.8092e-007 6.4646e-008 2.8250e+001 1.0284e-010 8.8146e-010 1.8074e-004
|
||||
4 transp 20 9.75 104400 18 6.63937 13.75 5.9056e-011 2.0592e-006 2.7033e-007 6.9572e-008 2.9250e+001 1.1593e-010 9.7301e-010 1.8406e-004
|
||||
4 transp 20 9.75 108000 20 6.67423 13.7155 5.9914e-011 2.2213e-006 2.5310e-007 7.3975e-008 3.0250e+001 1.2955e-010 1.0628e-009 1.8727e-004
|
||||
4 transp 20 9.75 111600 22 6.69436 13.6956 6.0179e-011 2.3715e-006 2.4271e-007 7.8630e-008 3.1250e+001 1.4366e-010 1.1489e-009 1.9039e-004
|
||||
4 transp 20 9.75 115200 24 6.69321 13.697 5.9460e-011 2.5051e-006 2.4044e-007 8.4061e-008 3.2250e+001 1.5844e-010 1.2293e-009 1.9351e-004
|
||||
4 transp 20 9.75 118800 26 6.68242 13.7079 5.8084e-011 2.6182e-006 2.4079e-007 8.9940e-008 3.3250e+001 1.7400e-010 1.3019e-009 1.9668e-004
|
||||
4 transp 20 9.75 122400 28 6.6682 13.7222 5.6285e-011 2.7080e-006 2.4110e-007 9.5995e-008 3.4250e+001 1.9036e-010 1.3646e-009 1.9991e-004
|
||||
4 transp 20 9.75 126000 30 6.65201 13.7385 5.4150e-011 2.7717e-006 2.4076e-007 1.0213e-007 3.5250e+001 2.0749e-010 1.4157e-009 2.0318e-004
|
||||
4 transp 20 9.75 129600 32 6.63414 13.7565 5.1734e-011 2.8078e-006 2.3968e-007 1.0829e-007 3.6250e+001 2.2538e-010 1.4540e-009 2.0649e-004
|
||||
4 transp 20 9.75 133200 34 6.6147 13.7761 4.9089e-011 2.8156e-006 2.3784e-007 1.1444e-007 3.7250e+001 2.4397e-010 1.4782e-009 2.0984e-004
|
||||
4 transp 20 9.75 136800 36 6.59379 13.7972 4.6268e-011 2.7951e-006 2.3522e-007 1.2054e-007 3.8250e+001 2.6322e-010 1.4881e-009 2.1320e-004
|
||||
4 transp 20 9.75 140400 38 6.57153 13.8196 4.3324e-011 2.7475e-006 2.3185e-007 1.2653e-007 3.9250e+001 2.8306e-010 1.4833e-009 2.1658e-004
|
||||
4 transp 20 9.75 144000 40 6.54802 13.8432 4.0310e-011 2.6746e-006 2.2771e-007 1.3239e-007 4.0250e+001 3.0343e-010 1.4644e-009 2.1995e-004
|
||||
4 transp 20 9.75 147600 42 6.52337 13.868 3.7273e-011 2.5790e-006 2.2285e-007 1.3806e-007 4.1250e+001 3.2424e-010 1.4320e-009 2.2331e-004
|
||||
4 transp 20 9.75 151200 44 6.49771 13.8938 3.4256e-011 2.4638e-006 2.1728e-007 1.4350e-007 4.2250e+001 3.4543e-010 1.3874e-009 2.2665e-004
|
||||
4 transp 20 9.75 154800 46 6.47118 13.9205 3.1300e-011 2.3322e-006 2.1104e-007 1.4867e-007 4.3250e+001 3.6688e-010 1.3320e-009 2.2994e-004
|
||||
4 transp 20 9.75 158400 48 6.44394 13.9479 2.8437e-011 2.1880e-006 2.0415e-007 1.5352e-007 4.4250e+001 3.8850e-010 1.2674e-009 2.3319e-004
|
||||
4 transp 20 9.75 162000 50 6.41614 13.9758 2.5695e-011 2.0348e-006 1.9666e-007 1.5801e-007 4.5250e+001 4.1019e-010 1.1955e-009 2.3636e-004
|
||||
4 transp 20 9.75 165600 52 6.38799 14.0041 2.3095e-011 1.8760e-006 1.8860e-007 1.6208e-007 4.6250e+001 4.3182e-010 1.1179e-009 2.3946e-004
|
||||
4 transp 20 9.75 169200 54 6.35969 14.0325 2.0653e-011 1.7151e-006 1.8001e-007 1.6570e-007 4.7250e+001 4.5328e-010 1.0367e-009 2.4246e-004
|
||||
4 transp 20 9.75 172800 56 6.33146 14.0609 1.8380e-011 1.5551e-006 1.7095e-007 1.6882e-007 4.8250e+001 4.7444e-010 9.5339e-010 2.4534e-004
|
||||
4 transp 20 9.75 176400 58 6.30355 14.0889 1.6280e-011 1.3985e-006 1.6148e-007 1.7140e-007 4.9250e+001 4.9517e-010 8.6976e-010 2.4810e-004
|
||||
4 transp 20 9.75 180000 60 6.27619 14.1164 1.4356e-011 1.2478e-006 1.5165e-007 1.7343e-007 5.0250e+001 5.1535e-010 7.8721e-010 2.5073e-004
|
||||
4 transp 20 9.75 183600 62 6.24962 14.1431 1.2605e-011 1.1048e-006 1.4156e-007 1.7487e-007 5.1250e+001 5.3485e-010 7.0701e-010 2.5319e-004
|
||||
4 transp 20 9.75 187200 64 6.22407 14.1687 1.1022e-011 9.7077e-007 1.3127e-007 1.7574e-007 5.2250e+001 5.5355e-010 6.3021e-010 2.5549e-004
|
||||
4 transp 20 9.75 190800 66 6.19973 14.1932 9.5976e-012 8.4680e-007 1.2090e-007 1.7604e-007 5.3250e+001 5.7134e-010 5.5765e-010 2.5761e-004
|
||||
4 transp 20 9.75 194400 68 6.17678 14.2162 8.3242e-012 7.3347e-007 1.1055e-007 1.7581e-007 5.4250e+001 5.8813e-010 4.8993e-010 2.5955e-004
|
||||
4 transp 20 9.75 198000 70 6.15536 14.2377 7.1909e-012 6.3103e-007 1.0033e-007 1.7509e-007 5.5250e+001 6.0384e-010 4.2747e-010 2.6129e-004
|
||||
4 transp 20 9.75 201600 72 6.13556 14.2576 6.1871e-012 5.3940e-007 9.0349e-008 1.7395e-007 5.6250e+001 6.1843e-010 3.7051e-010 2.6284e-004
|
||||
4 transp 20 9.75 205200 74 6.11746 14.2758 5.3019e-012 4.5826e-007 8.0718e-008 1.7246e-007 5.7250e+001 6.3185e-010 3.1909e-010 2.6418e-004
|
||||
4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-012 3.8709e-007 7.1536e-008 1.7070e-007 5.8250e+001 6.4410e-010 2.7315e-010 2.6534e-004
|
||||
4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-012 3.2523e-007 6.2889e-008 1.6875e-007 5.9250e+001 6.5521e-010 2.3247e-010 2.6630e-004
|
||||
4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-012 2.7189e-007 5.4844e-008 1.6671e-007 6.0250e+001 6.6519e-010 1.9677e-010 2.6709e-004
|
||||
4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-012 2.2626e-007 4.7452e-008 1.6463e-007 6.1250e+001 6.7412e-010 1.6570e-010 2.6770e-004
|
||||
4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-012 1.8750e-007 4.0743e-008 1.6260e-007 6.2250e+001 6.8205e-010 1.3887e-010 2.6816e-004
|
||||
4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-012 1.5479e-007 3.4723e-008 1.6067e-007 6.3250e+001 6.8906e-010 1.1587e-010 2.6847e-004
|
||||
4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-012 1.2734e-007 2.9385e-008 1.5887e-007 6.4250e+001 6.9524e-010 9.6273e-011 2.6865e-004
|
||||
4 transp 20 9.75 234000 90 6.02949 14.3641 1.3251e-012 1.0442e-007 2.4703e-008 1.5724e-007 6.5250e+001 7.0068e-010 7.9687e-011 2.6872e-004
|
||||
4 transp 20 9.75 237600 92 6.02419 14.3694 1.0936e-012 8.5385e-008 2.0638e-008 1.5578e-007 6.6250e+001 7.0546e-010 6.5726e-011 2.6869e-004
|
||||
4 transp 20 9.75 241200 94 6.01975 14.3739 8.9916e-013 6.9632e-008 1.7143e-008 1.5452e-007 6.7250e+001 7.0967e-010 5.4034e-011 2.6856e-004
|
||||
4 transp 20 9.75 244800 96 6.01606 14.3776 7.3665e-013 5.6647e-008 1.4164e-008 1.5343e-007 6.8250e+001 7.1338e-010 4.4288e-011 2.6837e-004
|
||||
4 transp 20 9.75 248400 98 6.01301 14.3807 6.0148e-013 4.5978e-008 1.1647e-008 1.5252e-007 6.9250e+001 7.1667e-010 3.6198e-011 2.6811e-004
|
||||
4 transp 20 9.75 252000 100 6.0105 14.3832 4.8955e-013 3.7239e-008 9.5346e-009 1.5177e-007 7.0250e+001 7.1959e-010 2.9508e-011 2.6779e-004
|
||||
4 transp 20 9.75 255600 102 6.00844 14.3853 3.9728e-013 3.0100e-008 7.7742e-009 1.5117e-007 7.1250e+001 7.2221e-010 2.3996e-011 2.6744e-004
|
||||
4 transp 20 9.75 259200 104 6.00677 14.3869 3.2151e-013 2.4282e-008 6.3157e-009 1.5069e-007 7.2250e+001 7.2457e-010 1.9469e-011 2.6704e-004
|
||||
4 transp 20 9.75 262800 106 6.00542 14.3883 2.5952e-013 1.9553e-008 5.1139e-009 1.5033e-007 7.3250e+001 7.2672e-010 1.5761e-011 2.6662e-004
|
||||
4 transp 20 9.75 266400 108 6.00432 14.3894 2.0897e-013 1.5716e-008 4.1282e-009 1.5006e-007 7.4250e+001 7.2869e-010 1.2733e-011 2.6617e-004
|
||||
4 transp 20 9.75 270000 110 6.00344 14.3903 1.6789e-013 1.2610e-008 3.3234e-009 1.4987e-007 7.5250e+001 7.3050e-010 1.0267e-011 2.6570e-004
|
||||
|
||||
448
ex16.out
448
ex16.out
@ -65,14 +65,14 @@ Initial solution 1.
|
||||
|
||||
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
|
||||
Alkalinity 3.280e-004 3.280e-004
|
||||
Ca 7.800e-005 7.800e-005
|
||||
Cl 1.400e-005 1.400e-005
|
||||
K 2.800e-005 2.800e-005
|
||||
Mg 2.900e-005 2.900e-005
|
||||
Na 1.340e-004 1.340e-004
|
||||
S(6) 1.000e-005 1.000e-005
|
||||
Si 2.730e-004 2.730e-004
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -81,76 +81,76 @@ Initial solution 1.
|
||||
Specific Conductance (uS/cm, 25 oC) = 37
|
||||
Density (g/cm3) = 0.99707
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 4.851e-04
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total carbon (mol/kg) = 7.825e-04
|
||||
Total CO2 (mol/kg) = 7.825e-04
|
||||
Ionic strength = 4.851e-004
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total carbon (mol/kg) = 7.825e-004
|
||||
Total CO2 (mol/kg) = 7.825e-004
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = 1.400e-05
|
||||
Electrical balance (eq) = 1.400e-005
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90
|
||||
Iterations = 7
|
||||
Total H = 1.110139e+02
|
||||
Total O = 5.550924e+01
|
||||
Total H = 1.110139e+002
|
||||
Total O = 5.550924e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
H+ 6.464e-07 6.310e-07 -6.189 -6.200 -0.011
|
||||
OH- 1.627e-08 1.587e-08 -7.789 -7.800 -0.011
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
|
||||
C(4) 7.825e-04
|
||||
CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000
|
||||
HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011
|
||||
CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011
|
||||
MgHCO3+ 1.003e-07 9.783e-08 -6.999 -7.010 -0.011
|
||||
CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043
|
||||
NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000
|
||||
CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000
|
||||
MgCO3 5.929e-10 5.930e-10 -9.227 -9.227 0.000
|
||||
NaCO3- 5.935e-11 5.788e-11 -10.227 -10.237 -0.011
|
||||
Ca 7.800e-05
|
||||
Ca+2 7.758e-05 7.023e-05 -4.110 -4.153 -0.043
|
||||
CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011
|
||||
CaSO4 1.244e-07 1.245e-07 -6.905 -6.905 0.000
|
||||
CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000
|
||||
CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011
|
||||
CaHSO4+ 4.717e-13 4.600e-13 -12.326 -12.337 -0.011
|
||||
Cl 1.400e-05
|
||||
Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011
|
||||
H(0) 5.636e-24
|
||||
H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000
|
||||
K 2.800e-05
|
||||
K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011
|
||||
KSO4- 1.747e-09 1.704e-09 -8.758 -8.769 -0.011
|
||||
KOH 1.500e-13 1.500e-13 -12.824 -12.824 0.000
|
||||
Mg 2.900e-05
|
||||
Mg+2 2.885e-05 2.612e-05 -4.540 -4.583 -0.043
|
||||
MgHCO3+ 1.003e-07 9.783e-08 -6.999 -7.010 -0.011
|
||||
MgSO4 5.438e-08 5.439e-08 -7.265 -7.264 0.000
|
||||
MgCO3 5.929e-10 5.930e-10 -9.227 -9.227 0.000
|
||||
MgOH+ 1.541e-10 1.503e-10 -9.812 -9.823 -0.011
|
||||
Na 1.340e-04
|
||||
Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011
|
||||
NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000
|
||||
NaSO4- 5.964e-09 5.816e-09 -8.224 -8.235 -0.011
|
||||
NaCO3- 5.935e-11 5.788e-11 -10.227 -10.237 -0.011
|
||||
NaOH 1.368e-12 1.368e-12 -11.864 -11.864 0.000
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000
|
||||
S(6) 1.000e-05
|
||||
SO4-2 9.813e-06 8.882e-06 -5.008 -5.052 -0.043
|
||||
CaSO4 1.244e-07 1.245e-07 -6.905 -6.905 0.000
|
||||
MgSO4 5.438e-08 5.439e-08 -7.265 -7.264 0.000
|
||||
NaSO4- 5.964e-09 5.816e-09 -8.224 -8.235 -0.011
|
||||
KSO4- 1.747e-09 1.704e-09 -8.758 -8.769 -0.011
|
||||
HSO4- 5.587e-10 5.448e-10 -9.253 -9.264 -0.011
|
||||
CaHSO4+ 4.717e-13 4.600e-13 -12.326 -12.337 -0.011
|
||||
Si 2.730e-04
|
||||
H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000
|
||||
H3SiO4- 6.541e-08 6.379e-08 -7.184 -7.195 -0.011
|
||||
H2SiO4-2 7.604e-15 6.877e-15 -14.119 -14.163 -0.044
|
||||
H+ 6.464e-007 6.310e-007 -6.189 -6.200 -0.011
|
||||
OH- 1.627e-008 1.587e-008 -7.789 -7.800 -0.011
|
||||
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
|
||||
C(4) 7.825e-004
|
||||
CO2 4.540e-004 4.540e-004 -3.343 -3.343 0.000
|
||||
HCO3- 3.281e-004 3.200e-004 -3.484 -3.495 -0.011
|
||||
CaHCO3+ 2.940e-007 2.868e-007 -6.532 -6.542 -0.011
|
||||
MgHCO3+ 1.003e-007 9.783e-008 -6.999 -7.010 -0.011
|
||||
CO3-2 2.628e-008 2.379e-008 -7.580 -7.624 -0.043
|
||||
NaHCO3 2.351e-008 2.352e-008 -7.629 -7.629 0.000
|
||||
CaCO3 2.806e-009 2.807e-009 -8.552 -8.552 0.000
|
||||
MgCO3 5.929e-010 5.930e-010 -9.227 -9.227 0.000
|
||||
NaCO3- 5.935e-011 5.788e-011 -10.227 -10.237 -0.011
|
||||
Ca 7.800e-005
|
||||
Ca+2 7.758e-005 7.023e-005 -4.110 -4.153 -0.043
|
||||
CaHCO3+ 2.940e-007 2.868e-007 -6.532 -6.542 -0.011
|
||||
CaSO4 1.244e-007 1.245e-007 -6.905 -6.905 0.000
|
||||
CaCO3 2.806e-009 2.807e-009 -8.552 -8.552 0.000
|
||||
CaOH+ 1.894e-011 1.847e-011 -10.723 -10.733 -0.011
|
||||
CaHSO4+ 4.717e-013 4.600e-013 -12.326 -12.337 -0.011
|
||||
Cl 1.400e-005
|
||||
Cl- 1.400e-005 1.365e-005 -4.854 -4.865 -0.011
|
||||
H(0) 5.636e-024
|
||||
H2 2.818e-024 2.818e-024 -23.550 -23.550 0.000
|
||||
K 2.800e-005
|
||||
K+ 2.800e-005 2.730e-005 -4.553 -4.564 -0.011
|
||||
KSO4- 1.747e-009 1.704e-009 -8.758 -8.769 -0.011
|
||||
KOH 1.500e-013 1.500e-013 -12.824 -12.824 0.000
|
||||
Mg 2.900e-005
|
||||
Mg+2 2.885e-005 2.612e-005 -4.540 -4.583 -0.043
|
||||
MgHCO3+ 1.003e-007 9.783e-008 -6.999 -7.010 -0.011
|
||||
MgSO4 5.438e-008 5.439e-008 -7.265 -7.264 0.000
|
||||
MgCO3 5.929e-010 5.930e-010 -9.227 -9.227 0.000
|
||||
MgOH+ 1.541e-010 1.503e-010 -9.812 -9.823 -0.011
|
||||
Na 1.340e-004
|
||||
Na+ 1.340e-004 1.307e-004 -3.873 -3.884 -0.011
|
||||
NaHCO3 2.351e-008 2.352e-008 -7.629 -7.629 0.000
|
||||
NaSO4- 5.964e-009 5.816e-009 -8.224 -8.235 -0.011
|
||||
NaCO3- 5.935e-011 5.788e-011 -10.227 -10.237 -0.011
|
||||
NaOH 1.368e-012 1.368e-012 -11.864 -11.864 0.000
|
||||
O(0) 0.000e+000
|
||||
O2 0.000e+000 0.000e+000 -45.280 -45.280 0.000
|
||||
S(6) 1.000e-005
|
||||
SO4-2 9.813e-006 8.882e-006 -5.008 -5.052 -0.043
|
||||
CaSO4 1.244e-007 1.245e-007 -6.905 -6.905 0.000
|
||||
MgSO4 5.438e-008 5.439e-008 -7.265 -7.264 0.000
|
||||
NaSO4- 5.964e-009 5.816e-009 -8.224 -8.235 -0.011
|
||||
KSO4- 1.747e-009 1.704e-009 -8.758 -8.769 -0.011
|
||||
HSO4- 5.587e-010 5.448e-010 -9.253 -9.264 -0.011
|
||||
CaHSO4+ 4.717e-013 4.600e-013 -12.326 -12.337 -0.011
|
||||
Si 2.730e-004
|
||||
H4SiO4 2.729e-004 2.730e-004 -3.564 -3.564 0.000
|
||||
H3SiO4- 6.541e-008 6.379e-008 -7.184 -7.195 -0.011
|
||||
H2SiO4-2 7.604e-015 6.877e-015 -14.119 -14.163 -0.044
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -181,14 +181,14 @@ Initial solution 2.
|
||||
|
||||
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
|
||||
Alkalinity 8.951e-004 8.951e-004
|
||||
Ca 2.600e-004 2.600e-004
|
||||
Cl 3.000e-005 3.000e-005
|
||||
K 4.000e-005 4.000e-005
|
||||
Mg 7.101e-005 7.101e-005
|
||||
Na 2.590e-004 2.590e-004
|
||||
S(6) 2.500e-005 2.500e-005
|
||||
Si 4.100e-004 4.100e-004
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -197,76 +197,76 @@ Initial solution 2.
|
||||
Specific Conductance (uS/cm, 25 oC) = 95
|
||||
Density (g/cm3) = 0.99711
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.313e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total carbon (mol/kg) = 1.199e-03
|
||||
Total CO2 (mol/kg) = 1.199e-03
|
||||
Ionic strength = 1.313e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total carbon (mol/kg) = 1.199e-003
|
||||
Total CO2 (mol/kg) = 1.199e-003
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -1.400e-05
|
||||
Electrical balance (eq) = -1.400e-005
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73
|
||||
Iterations = 6
|
||||
Total H = 1.110150e+02
|
||||
Total O = 5.551125e+01
|
||||
Total H = 1.110150e+002
|
||||
Total O = 5.551125e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017
|
||||
OH- 6.579e-08 6.316e-08 -7.182 -7.200 -0.018
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
|
||||
C(4) 1.199e-03
|
||||
HCO3- 8.907e-04 8.559e-04 -3.050 -3.068 -0.017
|
||||
CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000
|
||||
CaHCO3+ 2.485e-06 2.387e-06 -5.605 -5.622 -0.017
|
||||
MgHCO3+ 6.235e-07 5.987e-07 -6.205 -6.223 -0.018
|
||||
CO3-2 2.971e-07 2.533e-07 -6.527 -6.596 -0.069
|
||||
NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000
|
||||
CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000
|
||||
MgCO3 1.444e-08 1.445e-08 -7.840 -7.840 0.000
|
||||
NaCO3- 1.221e-09 1.173e-09 -8.913 -8.931 -0.018
|
||||
Ca 2.600e-04
|
||||
Ca+2 2.566e-04 2.186e-04 -3.591 -3.660 -0.069
|
||||
CaHCO3+ 2.485e-06 2.387e-06 -5.605 -5.622 -0.017
|
||||
CaSO4 8.841e-07 8.843e-07 -6.054 -6.053 0.000
|
||||
CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000
|
||||
CaOH+ 2.384e-10 2.289e-10 -9.623 -9.640 -0.018
|
||||
CaHSO4+ 8.551e-13 8.211e-13 -12.068 -12.086 -0.018
|
||||
Cl 3.000e-05
|
||||
Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018
|
||||
H(0) 3.555e-25
|
||||
H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000
|
||||
K 4.000e-05
|
||||
K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018
|
||||
KSO4- 5.696e-09 5.470e-09 -8.244 -8.262 -0.018
|
||||
KOH 8.398e-13 8.401e-13 -12.076 -12.076 0.000
|
||||
Mg 7.101e-05
|
||||
Mg+2 7.008e-05 5.978e-05 -4.154 -4.223 -0.069
|
||||
MgHCO3+ 6.235e-07 5.987e-07 -6.205 -6.223 -0.018
|
||||
MgSO4 2.840e-07 2.841e-07 -6.547 -6.547 0.000
|
||||
MgCO3 1.444e-08 1.445e-08 -7.840 -7.840 0.000
|
||||
MgOH+ 1.426e-09 1.370e-09 -8.846 -8.863 -0.018
|
||||
Na 2.590e-04
|
||||
Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018
|
||||
NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000
|
||||
NaSO4- 2.631e-08 2.526e-08 -7.580 -7.598 -0.018
|
||||
NaCO3- 1.221e-09 1.173e-09 -8.913 -8.931 -0.018
|
||||
NaOH 1.036e-11 1.036e-11 -10.985 -10.984 0.000
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000
|
||||
S(6) 2.500e-05
|
||||
SO4-2 2.380e-05 2.027e-05 -4.623 -4.693 -0.070
|
||||
CaSO4 8.841e-07 8.843e-07 -6.054 -6.053 0.000
|
||||
MgSO4 2.840e-07 2.841e-07 -6.547 -6.547 0.000
|
||||
NaSO4- 2.631e-08 2.526e-08 -7.580 -7.598 -0.018
|
||||
KSO4- 5.696e-09 5.470e-09 -8.244 -8.262 -0.018
|
||||
HSO4- 3.253e-10 3.124e-10 -9.488 -9.505 -0.018
|
||||
CaHSO4+ 8.551e-13 8.211e-13 -12.068 -12.086 -0.018
|
||||
Si 4.100e-04
|
||||
H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000
|
||||
H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018
|
||||
H2SiO4-2 1.924e-13 1.636e-13 -12.716 -12.786 -0.070
|
||||
H+ 1.647e-007 1.585e-007 -6.783 -6.800 -0.017
|
||||
OH- 6.579e-008 6.316e-008 -7.182 -7.200 -0.018
|
||||
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
|
||||
C(4) 1.199e-003
|
||||
HCO3- 8.907e-004 8.559e-004 -3.050 -3.068 -0.017
|
||||
CO2 3.049e-004 3.050e-004 -3.516 -3.516 0.000
|
||||
CaHCO3+ 2.485e-006 2.387e-006 -5.605 -5.622 -0.017
|
||||
MgHCO3+ 6.235e-007 5.987e-007 -6.205 -6.223 -0.018
|
||||
CO3-2 2.971e-007 2.533e-007 -6.527 -6.596 -0.069
|
||||
NaHCO3 1.196e-007 1.197e-007 -6.922 -6.922 0.000
|
||||
CaCO3 9.299e-008 9.302e-008 -7.032 -7.031 0.000
|
||||
MgCO3 1.444e-008 1.445e-008 -7.840 -7.840 0.000
|
||||
NaCO3- 1.221e-009 1.173e-009 -8.913 -8.931 -0.018
|
||||
Ca 2.600e-004
|
||||
Ca+2 2.566e-004 2.186e-004 -3.591 -3.660 -0.069
|
||||
CaHCO3+ 2.485e-006 2.387e-006 -5.605 -5.622 -0.017
|
||||
CaSO4 8.841e-007 8.843e-007 -6.054 -6.053 0.000
|
||||
CaCO3 9.299e-008 9.302e-008 -7.032 -7.031 0.000
|
||||
CaOH+ 2.384e-010 2.289e-010 -9.623 -9.640 -0.018
|
||||
CaHSO4+ 8.551e-013 8.211e-013 -12.068 -12.086 -0.018
|
||||
Cl 3.000e-005
|
||||
Cl- 3.000e-005 2.880e-005 -4.523 -4.541 -0.018
|
||||
H(0) 3.555e-025
|
||||
H2 1.778e-025 1.778e-025 -24.750 -24.750 0.000
|
||||
K 4.000e-005
|
||||
K+ 4.000e-005 3.840e-005 -4.398 -4.416 -0.018
|
||||
KSO4- 5.696e-009 5.470e-009 -8.244 -8.262 -0.018
|
||||
KOH 8.398e-013 8.401e-013 -12.076 -12.076 0.000
|
||||
Mg 7.101e-005
|
||||
Mg+2 7.008e-005 5.978e-005 -4.154 -4.223 -0.069
|
||||
MgHCO3+ 6.235e-007 5.987e-007 -6.205 -6.223 -0.018
|
||||
MgSO4 2.840e-007 2.841e-007 -6.547 -6.547 0.000
|
||||
MgCO3 1.444e-008 1.445e-008 -7.840 -7.840 0.000
|
||||
MgOH+ 1.426e-009 1.370e-009 -8.846 -8.863 -0.018
|
||||
Na 2.590e-004
|
||||
Na+ 2.589e-004 2.486e-004 -3.587 -3.604 -0.018
|
||||
NaHCO3 1.196e-007 1.197e-007 -6.922 -6.922 0.000
|
||||
NaSO4- 2.631e-008 2.526e-008 -7.580 -7.598 -0.018
|
||||
NaCO3- 1.221e-009 1.173e-009 -8.913 -8.931 -0.018
|
||||
NaOH 1.036e-011 1.036e-011 -10.985 -10.984 0.000
|
||||
O(0) 0.000e+000
|
||||
O2 0.000e+000 0.000e+000 -42.880 -42.880 0.000
|
||||
S(6) 2.500e-005
|
||||
SO4-2 2.380e-005 2.027e-005 -4.623 -4.693 -0.070
|
||||
CaSO4 8.841e-007 8.843e-007 -6.054 -6.053 0.000
|
||||
MgSO4 2.840e-007 2.841e-007 -6.547 -6.547 0.000
|
||||
NaSO4- 2.631e-008 2.526e-008 -7.580 -7.598 -0.018
|
||||
KSO4- 5.696e-009 5.470e-009 -8.244 -8.262 -0.018
|
||||
HSO4- 3.253e-010 3.124e-010 -9.488 -9.505 -0.018
|
||||
CaHSO4+ 8.551e-013 8.211e-013 -12.068 -12.086 -0.018
|
||||
Si 4.100e-004
|
||||
H4SiO4 4.096e-004 4.098e-004 -3.388 -3.387 0.000
|
||||
H3SiO4- 3.970e-007 3.812e-007 -6.401 -6.419 -0.018
|
||||
H2SiO4-2 1.924e-013 1.636e-013 -12.716 -12.786 -0.070
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -300,60 +300,60 @@ Using Cl1 standard precision optimization routine.
|
||||
Solution 1:
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 6.200e+00 + 1.246e-02 = 6.212e+00
|
||||
Al 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
Alkalinity 3.280e-04 + 5.500e-06 = 3.335e-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 + -3.900e-06 = 7.410e-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
|
||||
pH 6.200e+000 + 1.246e-002 = 6.212e+000
|
||||
Al 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
Alkalinity 3.280e-004 + 5.500e-006 = 3.335e-004
|
||||
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
C(4) 7.825e-004 + 0.000e+000 = 7.825e-004
|
||||
Ca 7.800e-005 + -3.900e-006 = 7.410e-005
|
||||
Cl 1.400e-005 + 0.000e+000 = 1.400e-005
|
||||
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
K 2.800e-005 + -7.000e-007 = 2.730e-005
|
||||
Mg 2.900e-005 + 0.000e+000 = 2.900e-005
|
||||
Na 1.340e-004 + 0.000e+000 = 1.340e-004
|
||||
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
S(6) 1.000e-005 + 0.000e+000 = 1.000e-005
|
||||
Si 2.730e-004 + 0.000e+000 = 2.730e-004
|
||||
|
||||
Solution 2:
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 6.800e+00 + -3.407e-03 = 6.797e+00
|
||||
Al 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
Alkalinity 8.951e-04 + -1.796e-06 = 8.933e-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 + 6.501e-06 = 2.665e-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
|
||||
pH 6.800e+000 + -3.407e-003 = 6.797e+000
|
||||
Al 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
Alkalinity 8.951e-004 + -1.796e-006 = 8.933e-004
|
||||
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
C(4) 1.199e-003 + 0.000e+000 = 1.199e-003
|
||||
Ca 2.600e-004 + 6.501e-006 = 2.665e-004
|
||||
Cl 3.000e-005 + 0.000e+000 = 3.000e-005
|
||||
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
K 4.000e-005 + 1.000e-006 = 4.100e-005
|
||||
Mg 7.101e-005 + -8.979e-007 = 7.011e-005
|
||||
Na 2.590e-004 + 0.000e+000 = 2.590e-004
|
||||
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
S(6) 2.500e-005 + 0.000e+000 = 2.500e-005
|
||||
Si 4.100e-004 + 0.000e+000 = 4.100e-004
|
||||
|
||||
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
|
||||
Solution 1 1.000e+000 1.000e+000 1.000e+000
|
||||
Solution 2 1.000e+000 1.000e+000 1.000e+000
|
||||
|
||||
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) 2.928e-04 2.363e-04 3.563e-04 CO2
|
||||
Calcite 1.240e-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
|
||||
Halite 1.600e-005 1.490e-005 1.710e-005 NaCl
|
||||
Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O
|
||||
Kaolinite -3.392e-005 -5.587e-005 -1.224e-005 Al2Si2O5(OH)4
|
||||
Ca-Montmorillon -8.090e-005 -1.100e-004 -5.154e-005 Ca0.165Al2.33Si3.67O10(OH)2
|
||||
CO2(g) 2.928e-004 2.363e-004 3.563e-004 CO2
|
||||
Calcite 1.240e-004 1.007e-004 1.309e-004 CaCO3
|
||||
Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2
|
||||
Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8
|
||||
|
||||
Redox mole transfers:
|
||||
|
||||
Sum of residuals (epsilons in documentation): 5.574e+00
|
||||
Sum of delta/uncertainty limit: 5.574e+00
|
||||
Maximum fractional error in element concentration: 5.000e-02
|
||||
Sum of residuals (epsilons in documentation): 5.574e+000
|
||||
Sum of delta/uncertainty limit: 5.574e+000
|
||||
Maximum fractional error in element concentration: 5.000e-002
|
||||
|
||||
Model contains minimum number of phases.
|
||||
===============================================================================
|
||||
@ -362,60 +362,60 @@ Model contains minimum number of phases.
|
||||
Solution 1:
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 6.200e+00 + 1.246e-02 = 6.212e+00
|
||||
Al 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
Alkalinity 3.280e-04 + 5.500e-06 = 3.335e-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 + -3.900e-06 = 7.410e-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
|
||||
pH 6.200e+000 + 1.246e-002 = 6.212e+000
|
||||
Al 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
Alkalinity 3.280e-004 + 5.500e-006 = 3.335e-004
|
||||
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
C(4) 7.825e-004 + 0.000e+000 = 7.825e-004
|
||||
Ca 7.800e-005 + -3.900e-006 = 7.410e-005
|
||||
Cl 1.400e-005 + 0.000e+000 = 1.400e-005
|
||||
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
K 2.800e-005 + -7.000e-007 = 2.730e-005
|
||||
Mg 2.900e-005 + 0.000e+000 = 2.900e-005
|
||||
Na 1.340e-004 + 0.000e+000 = 1.340e-004
|
||||
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
S(6) 1.000e-005 + 0.000e+000 = 1.000e-005
|
||||
Si 2.730e-004 + 0.000e+000 = 2.730e-004
|
||||
|
||||
Solution 2:
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 6.800e+00 + -3.407e-03 = 6.797e+00
|
||||
Al 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
Alkalinity 8.951e-04 + -1.796e-06 = 8.933e-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 + 6.501e-06 = 2.665e-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
|
||||
pH 6.800e+000 + -3.407e-003 = 6.797e+000
|
||||
Al 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
Alkalinity 8.951e-004 + -1.796e-006 = 8.933e-004
|
||||
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
C(4) 1.199e-003 + 0.000e+000 = 1.199e-003
|
||||
Ca 2.600e-004 + 6.501e-006 = 2.665e-004
|
||||
Cl 3.000e-005 + 0.000e+000 = 3.000e-005
|
||||
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
K 4.000e-005 + 1.000e-006 = 4.100e-005
|
||||
Mg 7.101e-005 + -8.980e-007 = 7.011e-005
|
||||
Na 2.590e-004 + 0.000e+000 = 2.590e-004
|
||||
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
S(6) 2.500e-005 + 0.000e+000 = 2.500e-005
|
||||
Si 4.100e-004 + 0.000e+000 = 4.100e-004
|
||||
|
||||
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
|
||||
Solution 1 1.000e+000 1.000e+000 1.000e+000
|
||||
Solution 2 1.000e+000 1.000e+000 1.000e+000
|
||||
|
||||
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) 3.061e-04 2.490e-04 3.703e-04 CO2
|
||||
Calcite 1.106e-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
|
||||
Halite 1.600e-005 1.490e-005 1.710e-005 NaCl
|
||||
Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O
|
||||
Kaolinite -1.282e-004 -1.403e-004 -1.159e-004 Al2Si2O5(OH)4
|
||||
CO2(g) 3.061e-004 2.490e-004 3.703e-004 CO2
|
||||
Calcite 1.106e-004 8.680e-005 1.182e-004 CaCO3
|
||||
Chalcedony -1.084e-004 -1.473e-004 -6.906e-005 SiO2
|
||||
Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2
|
||||
Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8
|
||||
|
||||
Redox mole transfers:
|
||||
|
||||
Sum of residuals (epsilons in documentation): 5.574e+00
|
||||
Sum of delta/uncertainty limit: 5.574e+00
|
||||
Maximum fractional error in element concentration: 5.000e-02
|
||||
Sum of residuals (epsilons in documentation): 5.574e+000
|
||||
Sum of delta/uncertainty limit: 5.574e+000
|
||||
Maximum fractional error in element concentration: 5.000e-002
|
||||
|
||||
Model contains minimum number of phases.
|
||||
===============================================================================
|
||||
|
||||
3
ex17
3
ex17
@ -1,3 +1,4 @@
|
||||
DATABASE ../database/pitzer.dat
|
||||
TITLE Example 17.--Inverse modeling of Black Sea water evaporation
|
||||
SOLUTION 1 Black Sea water
|
||||
units mg/L
|
||||
@ -37,4 +38,6 @@ INVERSE_MODELING
|
||||
CO2(g) pre
|
||||
Gypsum pre
|
||||
Halite pre
|
||||
Glauberite pre
|
||||
Polyhalite pre
|
||||
END
|
||||
|
||||
389
ex17.out
389
ex17.out
@ -1,6 +1,6 @@
|
||||
Input file: ../examples/ex17
|
||||
Output file: ex17.out
|
||||
Database file: ../database/phreeqc.dat
|
||||
Database file: ../database/pitzer.dat
|
||||
|
||||
------------------
|
||||
Reading data base.
|
||||
@ -9,16 +9,17 @@ Reading data base.
|
||||
SOLUTION_MASTER_SPECIES
|
||||
SOLUTION_SPECIES
|
||||
PHASES
|
||||
PITZER
|
||||
EXCHANGE_MASTER_SPECIES
|
||||
EXCHANGE_SPECIES
|
||||
SURFACE_MASTER_SPECIES
|
||||
SURFACE_SPECIES
|
||||
RATES
|
||||
END
|
||||
------------------------------------
|
||||
Reading input data for simulation 1.
|
||||
------------------------------------
|
||||
|
||||
DATABASE ../database/pitzer.dat
|
||||
TITLE Example 17.--Inverse modeling of Black Sea water evaporation
|
||||
SOLUTION 1 Black Sea water
|
||||
units mg/L
|
||||
@ -58,6 +59,8 @@ Reading input data for simulation 1.
|
||||
CO2(g) pre
|
||||
Gypsum pre
|
||||
Halite pre
|
||||
Glauberite pre
|
||||
Polyhalite pre
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
@ -75,108 +78,113 @@ Initial solution 1. Black Sea water
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
Br 4.401e-04 4.401e-04
|
||||
C 8.284e-04 8.284e-04 Equilibrium with CO2(g)
|
||||
Ca 5.841e-03 5.841e-03
|
||||
Cl 2.930e-01 2.930e-01
|
||||
K 4.959e-03 4.959e-03
|
||||
Mg 2.806e-02 2.806e-02
|
||||
Na 2.544e-01 2.544e-01
|
||||
S(6) 1.527e-02 1.527e-02
|
||||
Br 4.401e-004 4.401e-004
|
||||
C 8.426e-004 8.426e-004 Equilibrium with CO2(g)
|
||||
Ca 5.841e-003 5.841e-003
|
||||
Cl 2.930e-001 2.930e-001
|
||||
K 4.960e-003 4.960e-003
|
||||
Mg 2.807e-002 2.807e-002
|
||||
Na 2.544e-001 2.544e-001
|
||||
S(6) 1.527e-002 1.527e-002
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.000
|
||||
pe = 4.000
|
||||
Specific Conductance (uS/cm, 25 oC) = 31007
|
||||
Specific Conductance (uS/cm, 25 oC) = 31361
|
||||
Density (g/cm3) = 1.01093
|
||||
Activity of water = 0.990
|
||||
Ionic strength = 3.540e-01
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 8.625e-04
|
||||
Total CO2 (mol/kg) = 8.284e-04
|
||||
Ionic strength = 3.752e-001
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 8.703e-004
|
||||
Total CO2 (mol/kg) = 8.426e-004
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = 2.240e-03
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36
|
||||
Iterations = 5
|
||||
Total H = 1.110132e+02
|
||||
Total O = 5.556978e+01
|
||||
Electrical balance (eq) = 2.248e-003
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.34
|
||||
Iterations = 9
|
||||
Gamma iterations = 3
|
||||
Osmotic coefficient = 0.89852
|
||||
Density of water = 0.99706
|
||||
Total H = 1.110132e+002
|
||||
Total O = 5.556982e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
MacInnes MacInnes
|
||||
MacInnes Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.500e-06 9.909e-07 -5.824 -6.004 -0.180
|
||||
H+ 1.288e-08 1.000e-08 -7.890 -8.000 -0.110
|
||||
H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000
|
||||
Br 4.401e-04
|
||||
Br- 4.401e-04 2.835e-04 -3.356 -3.547 -0.191
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -76.604 -76.569 0.035
|
||||
C(4) 8.284e-04
|
||||
HCO3- 6.657e-04 4.740e-04 -3.177 -3.324 -0.147
|
||||
MgHCO3+ 5.725e-05 4.187e-05 -4.242 -4.378 -0.136
|
||||
NaHCO3 4.444e-05 4.822e-05 -4.352 -4.317 0.035
|
||||
MgCO3 1.476e-05 1.601e-05 -4.831 -4.796 0.035
|
||||
CaHCO3+ 1.247e-05 8.879e-06 -4.904 -5.052 -0.147
|
||||
NaCO3- 1.024e-05 7.488e-06 -4.990 -5.126 -0.136
|
||||
CO2 9.923e-06 1.077e-05 -5.003 -4.968 0.035
|
||||
CO3-2 8.646e-06 2.223e-06 -5.063 -5.653 -0.590
|
||||
CaCO3 5.053e-06 5.483e-06 -5.296 -5.261 0.035
|
||||
Ca 5.841e-03
|
||||
Ca+2 5.267e-03 1.468e-03 -2.278 -2.833 -0.555
|
||||
CaSO4 5.563e-04 6.035e-04 -3.255 -3.219 0.035
|
||||
CaHCO3+ 1.247e-05 8.879e-06 -4.904 -5.052 -0.147
|
||||
CaCO3 5.053e-06 5.483e-06 -5.296 -5.261 0.035
|
||||
CaOH+ 3.298e-08 2.412e-08 -7.482 -7.618 -0.136
|
||||
CaHSO4+ 4.835e-11 3.536e-11 -10.316 -10.452 -0.136
|
||||
Cl 2.930e-01
|
||||
Cl- 2.930e-01 1.960e-01 -0.533 -0.708 -0.175
|
||||
H(0) 1.305e-27
|
||||
H2 6.525e-28 7.079e-28 -27.185 -27.150 0.035
|
||||
K 4.959e-03
|
||||
K+ 4.895e-03 3.274e-03 -2.310 -2.485 -0.175
|
||||
KSO4- 6.480e-05 4.739e-05 -4.188 -4.324 -0.136
|
||||
KOH 1.036e-09 1.124e-09 -8.985 -8.949 0.035
|
||||
Mg 2.806e-02
|
||||
Mg+2 2.463e-02 7.549e-03 -1.609 -2.122 -0.514
|
||||
MgSO4 3.360e-03 3.646e-03 -2.474 -2.438 0.035
|
||||
MgHCO3+ 5.725e-05 4.187e-05 -4.242 -4.378 -0.136
|
||||
MgCO3 1.476e-05 1.601e-05 -4.831 -4.796 0.035
|
||||
MgOH+ 3.710e-06 2.713e-06 -5.431 -5.567 -0.136
|
||||
Na 2.544e-01
|
||||
Na+ 2.518e-01 1.809e-01 -0.599 -0.743 -0.144
|
||||
NaSO4- 2.554e-03 1.868e-03 -2.593 -2.729 -0.136
|
||||
NaHCO3 4.444e-05 4.822e-05 -4.352 -4.317 0.035
|
||||
NaCO3- 1.024e-05 7.488e-06 -4.990 -5.126 -0.136
|
||||
NaOH 1.090e-07 1.183e-07 -6.962 -6.927 0.035
|
||||
O(0) 1.502e-38
|
||||
O2 7.512e-39 8.150e-39 -38.124 -38.089 0.035
|
||||
S(6) 1.527e-02
|
||||
SO4-2 8.735e-03 2.060e-03 -2.059 -2.686 -0.627
|
||||
MgSO4 3.360e-03 3.646e-03 -2.474 -2.438 0.035
|
||||
NaSO4- 2.554e-03 1.868e-03 -2.593 -2.729 -0.136
|
||||
CaSO4 5.563e-04 6.035e-04 -3.255 -3.219 0.035
|
||||
KSO4- 6.480e-05 4.739e-05 -4.188 -4.324 -0.136
|
||||
HSO4- 2.739e-09 2.003e-09 -8.562 -8.698 -0.136
|
||||
CaHSO4+ 4.835e-11 3.536e-11 -10.316 -10.452 -0.136
|
||||
OH- 1.658e-006 9.949e-007 -5.780 -6.002 -0.222
|
||||
H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111
|
||||
H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000
|
||||
Br 4.401e-004
|
||||
Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166
|
||||
C(4) 8.426e-004
|
||||
HCO3- 7.975e-004 4.902e-004 -3.098 -3.310 -0.211
|
||||
CO3-2 1.598e-005 2.244e-006 -4.796 -5.649 -0.853
|
||||
MgCO3 1.429e-005 1.429e-005 -4.845 -4.845 0.000
|
||||
CO2 1.010e-005 1.077e-005 -4.996 -4.968 0.028
|
||||
CaCO3 4.680e-006 4.680e-006 -5.330 -5.330 0.000
|
||||
Ca 5.841e-003
|
||||
Ca+2 5.837e-003 1.472e-003 -2.234 -2.832 -0.598
|
||||
CaCO3 4.680e-006 4.680e-006 -5.330 -5.330 0.000
|
||||
Cl 2.930e-001
|
||||
Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175
|
||||
K 4.960e-003
|
||||
K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162
|
||||
Mg 2.807e-002
|
||||
Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572
|
||||
MgCO3 1.429e-005 1.429e-005 -4.845 -4.845 0.000
|
||||
MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032
|
||||
Na 2.544e-001
|
||||
Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142
|
||||
S(6) 1.527e-002
|
||||
SO4-2 1.527e-002 2.118e-003 -1.816 -2.674 -0.858
|
||||
HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log K(298 K, 1 atm)
|
||||
|
||||
Anhydrite -1.16 -5.52 -4.36 CaSO4
|
||||
Aragonite -0.15 -8.49 -8.34 CaCO3
|
||||
Calcite -0.01 -8.49 -8.48 CaCO3
|
||||
CH4(g) -73.71 -76.57 -2.86 CH4
|
||||
Anhydrite -1.14 -5.51 -4.36 CaSO4
|
||||
Aragonite -0.26 -8.48 -8.22 CaCO3
|
||||
Arcanite -5.83 -7.61 -1.78 K2SO4
|
||||
Bischofite -8.02 -3.57 4.46 MgCl2:6H2O
|
||||
Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O
|
||||
Brucite -3.25 -14.13 -10.88 Mg(OH)2
|
||||
Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2
|
||||
Calcite -0.07 -8.48 -8.41 CaCO3
|
||||
Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O
|
||||
CO2(g) -3.50 -4.97 -1.47 CO2
|
||||
Dolomite 0.83 -16.26 -17.09 CaMg(CO3)2
|
||||
Gypsum -0.95 -5.53 -4.58 CaSO4:2H2O
|
||||
H2(g) -24.00 -27.15 -3.15 H2
|
||||
Dolomite 0.83 -16.25 -17.08 CaMg(CO3)2
|
||||
Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O
|
||||
Gaylussite -6.20 -15.62 -9.42 CaNa2(CO3)2:5H2O
|
||||
Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2
|
||||
Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2
|
||||
Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
Halite -3.03 -1.45 1.58 NaCl
|
||||
O2(g) -35.20 -38.09 -2.89 O2
|
||||
Halite -3.01 -1.44 1.57 NaCl
|
||||
Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O
|
||||
Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O
|
||||
Kalicinite -6.06 -16.12 -10.06 KHCO3
|
||||
Kieserite -4.68 -4.80 -0.12 MgSO4:H2O
|
||||
Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O
|
||||
Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O
|
||||
Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O
|
||||
Magnesite 0.06 -7.77 -7.83 MgCO3
|
||||
Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O
|
||||
Misenite -75.64 -86.45 -10.81 K8H6(SO4)7
|
||||
Nahcolite -3.64 -14.39 -10.74 NaHCO3
|
||||
Natron -6.34 -7.16 -0.82 Na2CO3:10H2O
|
||||
Nesquehonite -2.62 -7.79 -5.17 MgCO3:3H2O
|
||||
Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O
|
||||
Pirssonite -6.38 -15.61 -9.23 Na2Ca(CO3)2:2H2O
|
||||
Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O
|
||||
Portlandite -9.65 -14.84 -5.19 Ca(OH)2
|
||||
Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O
|
||||
Sylvite -4.07 -3.17 0.90 KCl
|
||||
Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O
|
||||
Trona -10.13 -21.51 -11.38 Na3H(CO3)2:2H2O
|
||||
|
||||
|
||||
Initial solution 2. Composition during halite precipitation
|
||||
@ -185,91 +193,96 @@ Initial solution 2. Composition during halite precipitation
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
Br 3.785e-02 3.785e-02
|
||||
C 7.019e-06 7.019e-06 Equilibrium with CO2(g)
|
||||
Cl 6.004e+00 6.004e+00
|
||||
K 4.578e-01 4.578e-01
|
||||
Mg 2.353e+00 2.353e+00
|
||||
Na 2.720e+00 2.720e+00
|
||||
S(6) 8.986e-01 8.986e-01
|
||||
Br 3.785e-002 3.785e-002
|
||||
C 6.839e-006 6.839e-006 Equilibrium with CO2(g)
|
||||
Cl 6.004e+000 6.004e+000
|
||||
K 4.578e-001 4.578e-001
|
||||
Mg 2.354e+000 2.354e+000
|
||||
Na 2.720e+000 2.720e+000
|
||||
S(6) 8.986e-001 8.986e-001
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 5.000
|
||||
pe = 4.000
|
||||
Specific Conductance (uS/cm, 25 oC) = 417811
|
||||
Density (g/cm3) = 1.29843
|
||||
Activity of water = 0.802
|
||||
Ionic strength = 7.827e+00
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = -9.195e-06
|
||||
Total CO2 (mol/kg) = 7.019e-06
|
||||
Specific Conductance (uS/cm, 25 oC) = 598313
|
||||
Density (g/cm3) = 1.29844
|
||||
Activity of water = 0.681
|
||||
Ionic strength = 1.111e+001
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 7.718e-006
|
||||
Total CO2 (mol/kg) = 6.839e-006
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = 4.491e-02
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36
|
||||
Iterations = 10
|
||||
Total H = 1.110125e+02
|
||||
Total O = 5.910064e+01
|
||||
Electrical balance (eq) = 4.629e-002
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29
|
||||
Iterations = 17
|
||||
Gamma iterations = 7
|
||||
Osmotic coefficient = 1.71249
|
||||
Density of water = 0.99706
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.910065e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
MacInnes MacInnes
|
||||
MacInnes Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
H+ 1.425e-05 1.000e-05 -4.846 -5.000 -0.154
|
||||
OH- 1.749e-09 8.029e-10 -8.757 -9.095 -0.338
|
||||
H2O 5.551e+01 8.021e-01 1.744 -0.096 0.000
|
||||
Br 3.785e-02
|
||||
Br- 3.785e-02 1.580e-02 -1.422 -1.801 -0.379
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -53.169 -52.386 0.783
|
||||
C(4) 7.019e-06
|
||||
MgHCO3+ 4.391e-06 2.905e-05 -5.357 -4.537 0.821
|
||||
CO2 1.776e-06 1.077e-05 -5.751 -4.968 0.783
|
||||
HCO3- 6.660e-07 3.841e-07 -6.177 -6.416 -0.239
|
||||
NaHCO3 1.847e-07 1.120e-06 -6.734 -5.951 0.783
|
||||
MgCO3 1.833e-09 1.111e-08 -8.737 -7.954 0.783
|
||||
NaCO3- 2.628e-11 1.739e-10 -10.580 -9.760 0.821
|
||||
CO3-2 1.629e-11 1.801e-12 -10.788 -11.744 -0.956
|
||||
Cl 6.004e+00
|
||||
Cl- 6.004e+00 3.612e+00 0.778 0.558 -0.221
|
||||
H(0) 2.335e-22
|
||||
H2 1.168e-22 7.079e-22 -21.933 -21.150 0.783
|
||||
K 4.578e-01
|
||||
K+ 4.568e-01 2.748e-01 -0.340 -0.561 -0.221
|
||||
KSO4- 9.513e-04 6.294e-03 -3.022 -2.201 0.821
|
||||
KOH 1.261e-11 7.643e-11 -10.899 -10.117 0.783
|
||||
Mg 2.353e+00
|
||||
Mg+2 1.538e+00 6.465e+00 0.187 0.811 0.624
|
||||
MgSO4 8.148e-01 4.940e+00 -0.089 0.694 0.783
|
||||
MgHCO3+ 4.391e-06 2.905e-05 -5.357 -4.537 0.821
|
||||
MgOH+ 2.845e-07 1.883e-06 -6.546 -5.725 0.821
|
||||
MgCO3 1.833e-09 1.111e-08 -8.737 -7.954 0.783
|
||||
Na 2.720e+00
|
||||
Na+ 2.707e+00 5.184e+00 0.433 0.715 0.282
|
||||
NaSO4- 1.280e-02 8.469e-02 -1.893 -1.072 0.821
|
||||
NaHCO3 1.847e-07 1.120e-06 -6.734 -5.951 0.783
|
||||
NaOH 4.531e-10 2.747e-09 -9.344 -8.561 0.783
|
||||
NaCO3- 2.628e-11 1.739e-10 -10.580 -9.760 0.821
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -51.054 -50.272 0.783
|
||||
S(6) 8.986e-01
|
||||
MgSO4 8.148e-01 4.940e+00 -0.089 0.694 0.783
|
||||
SO4-2 7.004e-02 3.259e-03 -1.155 -2.487 -1.332
|
||||
NaSO4- 1.280e-02 8.469e-02 -1.893 -1.072 0.821
|
||||
KSO4- 9.513e-04 6.294e-03 -3.022 -2.201 0.821
|
||||
HSO4- 4.789e-07 3.169e-06 -6.320 -5.499 0.821
|
||||
H+ 5.602e-007 1.000e-005 -6.252 -5.000 1.252
|
||||
OH- 1.202e-008 6.837e-010 -7.920 -9.165 -1.245
|
||||
H2O 5.551e+001 6.806e-001 1.744 -0.167 0.000
|
||||
Br 3.785e-002
|
||||
Br- 3.785e-002 4.950e-002 -1.422 -1.305 0.116
|
||||
C(4) 6.839e-006
|
||||
HCO3- 4.519e-006 3.369e-007 -5.345 -6.473 -1.128
|
||||
CO2 2.248e-006 1.077e-005 -5.648 -4.968 0.680
|
||||
MgCO3 6.655e-008 6.655e-008 -7.177 -7.177 0.000
|
||||
CO3-2 5.827e-009 1.543e-012 -8.235 -11.812 -3.577
|
||||
Cl 6.004e+000
|
||||
Cl- 6.004e+000 4.512e+000 0.778 0.654 -0.124
|
||||
K 4.578e-001
|
||||
K+ 4.578e-001 4.785e-001 -0.339 -0.320 0.019
|
||||
Mg 2.354e+000
|
||||
Mg+2 2.354e+000 5.091e+001 0.372 1.707 1.335
|
||||
MgOH+ 6.271e-006 5.379e-006 -5.203 -5.269 -0.067
|
||||
MgCO3 6.655e-008 6.655e-008 -7.177 -7.177 0.000
|
||||
Na 2.720e+000
|
||||
Na+ 2.720e+000 8.671e+000 0.435 0.938 0.503
|
||||
S(6) 8.986e-001
|
||||
SO4-2 8.986e-001 2.260e-003 -0.046 -2.646 -2.599
|
||||
HSO4- 2.669e-006 2.153e-006 -5.574 -5.667 -0.093
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log K(298 K, 1 atm)
|
||||
|
||||
CH4(g) -49.53 -52.39 -2.86 CH4
|
||||
Arcanite -1.51 -3.29 -1.78 K2SO4
|
||||
Bischofite -2.44 2.01 4.46 MgCl2:6H2O
|
||||
Bloedite -0.03 -2.38 -2.35 Na2Mg(SO4)2:4H2O
|
||||
Brucite -5.74 -16.62 -10.88 Mg(OH)2
|
||||
Burkeite -10.70 -11.48 -0.77 Na6CO3(SO4)2
|
||||
Carnallite -1.98 2.35 4.33 KMgCl3:6H2O
|
||||
CO2(g) -3.50 -4.97 -1.47 CO2
|
||||
H2(g) -18.00 -21.15 -3.15 H2
|
||||
H2O(g) -1.61 -0.10 1.51 H2O
|
||||
Halite -0.31 1.27 1.58 NaCl
|
||||
O2(g) -47.38 -50.27 -2.89 O2
|
||||
Epsomite -0.23 -2.11 -1.88 MgSO4:7H2O
|
||||
Glaserite -1.51 -5.31 -3.80 NaK3(SO4)2
|
||||
H2O(g) -1.68 -0.17 1.51 H2O
|
||||
Halite 0.02 1.59 1.57 NaCl
|
||||
Hexahydrite -0.31 -1.94 -1.63 MgSO4:6H2O
|
||||
Kainite -0.91 -1.11 -0.19 KMgClSO4:3H2O
|
||||
Kalicinite -7.07 -17.13 -10.06 KHCO3
|
||||
Kieserite -0.98 -1.11 -0.12 MgSO4:H2O
|
||||
Leonhardite -0.72 -1.61 -0.89 MgSO4:4H2O
|
||||
Leonite -0.91 -4.89 -3.98 K2Mg(SO4)2:4H2O
|
||||
Magnesite -2.27 -10.10 -7.83 MgCO3
|
||||
Mirabilite -1.23 -2.44 -1.21 Na2SO4:10H2O
|
||||
Misenite -40.28 -51.08 -10.81 K8H6(SO4)7
|
||||
Nahcolite -5.13 -15.87 -10.74 NaHCO3
|
||||
Natron -10.78 -11.61 -0.82 Na2CO3:10H2O
|
||||
Nesquehonite -5.44 -10.61 -5.17 MgCO3:3H2O
|
||||
Pentahydrite -0.49 -1.77 -1.28 MgSO4:5H2O
|
||||
Schoenite -0.90 -5.23 -4.33 K2Mg(SO4)2:6H2O
|
||||
Sylvite -0.57 0.33 0.90 KCl
|
||||
Trona -14.76 -26.14 -11.38 Na3H(CO3)2:2H2O
|
||||
|
||||
|
||||
---------------------------------------------
|
||||
@ -281,55 +294,47 @@ 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 8.625e-04 + 0.000e+00 = 8.625e-04
|
||||
Br 4.401e-04 + 0.000e+00 = 4.401e-04
|
||||
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
C(4) 8.284e-04 + 0.000e+00 = 8.284e-04
|
||||
Ca 5.841e-03 + 0.000e+00 = 5.841e-03
|
||||
Cl 2.930e-01 + 7.845e-04 = 2.938e-01
|
||||
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
K 4.959e-03 + 1.034e-04 = 5.063e-03
|
||||
Mg 2.806e-02 + -7.016e-04 = 2.736e-02
|
||||
Na 2.544e-01 + 0.000e+00 = 2.544e-01
|
||||
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(6) 1.527e-02 + 7.768e-05 = 1.535e-02
|
||||
pH 8.000e+000 + 0.000e+000 = 8.000e+000
|
||||
Alkalinity 8.703e-004 + 0.000e+000 = 8.703e-004
|
||||
Br 4.401e-004 + 0.000e+000 = 4.401e-004
|
||||
C(4) 8.426e-004 + 0.000e+000 = 8.426e-004
|
||||
Ca 5.841e-003 + 0.000e+000 = 5.841e-003
|
||||
Cl 2.930e-001 + 8.006e-004 = 2.938e-001
|
||||
K 4.960e-003 + 1.034e-004 = 5.063e-003
|
||||
Mg 2.807e-002 + -7.018e-004 = 2.737e-002
|
||||
Na 2.544e-001 + 0.000e+000 = 2.544e-001
|
||||
S(6) 1.527e-002 + 7.390e-005 = 1.534e-002
|
||||
|
||||
Solution 2: Composition during halite precipitation
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 5.000e+00 + 3.478e-03 = 5.003e+00
|
||||
Alkalinity -9.195e-06 + 0.000e+00 = -9.195e-06
|
||||
Br 3.785e-02 + 9.440e-04 = 3.880e-02
|
||||
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
C(4) 7.019e-06 + -1.755e-07 = 6.844e-06
|
||||
Ca 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
Cl 6.004e+00 + 1.501e-01 = 6.154e+00
|
||||
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
K 4.578e-01 + -1.144e-02 = 4.463e-01
|
||||
Mg 2.353e+00 + 5.883e-02 = 2.412e+00
|
||||
Na 2.720e+00 + -4.500e-02 = 2.675e+00
|
||||
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
S(6) 8.986e-01 + -2.247e-02 = 8.761e-01
|
||||
pH 5.000e+000 + 1.177e-011 = 5.000e+000
|
||||
Alkalinity 7.718e-006 + 0.000e+000 = 7.718e-006
|
||||
Br 3.785e-002 + 9.440e-004 = 3.880e-002
|
||||
C(4) 6.839e-006 + 0.000e+000 = 6.839e-006
|
||||
Ca 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
Cl 6.004e+000 + 1.501e-001 = 6.154e+000
|
||||
K 4.578e-001 + -1.144e-002 = 4.464e-001
|
||||
Mg 2.354e+000 + 5.884e-002 = 2.413e+000
|
||||
Na 2.720e+000 + -4.642e-002 = 2.674e+000
|
||||
S(6) 8.986e-001 + -2.247e-002 = 8.761e-001
|
||||
|
||||
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
|
||||
Solution 1 8.815e+001 8.780e+001 8.815e+001
|
||||
Solution 2 1.000e+000 1.000e+000 1.000e+000
|
||||
|
||||
Phase mole transfers: Minimum Maximum
|
||||
H2O(g) -4.837e+03 -4.817e+03 -4.817e+03 H2O
|
||||
Calcite -3.802e-02 -3.897e-02 -3.692e-02 CaCO3
|
||||
CO2(g) -3.500e-02 -3.615e-02 -3.371e-02 CO2
|
||||
Gypsum -4.769e-01 -4.907e-01 -4.612e-01 CaSO4:2H2O
|
||||
Halite -1.975e+01 -2.033e+01 -1.901e+01 NaCl
|
||||
H2O(g) -4.837e+003 -4.817e+003 -4.817e+003 H2O
|
||||
Calcite -3.836e-002 -3.932e-002 -3.725e-002 CaCO3
|
||||
CO2(g) -3.591e-002 -3.705e-002 -3.463e-002 CO2
|
||||
Gypsum -4.766e-001 -4.904e-001 -4.609e-001 CaSO4:2H2O
|
||||
Halite -1.975e+001 -2.033e+001 -1.901e+001 NaCl
|
||||
|
||||
Redox mole transfers:
|
||||
|
||||
Sum of residuals (epsilons in documentation): 1.937e+02
|
||||
Sum of delta/uncertainty limit: 8.874e+00
|
||||
Maximum fractional error in element concentration: 2.500e-02
|
||||
Sum of residuals (epsilons in documentation): 1.941e+002
|
||||
Sum of delta/uncertainty limit: 7.817e+000
|
||||
Maximum fractional error in element concentration: 2.500e-002
|
||||
|
||||
Model contains minimum number of phases.
|
||||
===============================================================================
|
||||
@ -339,8 +344,8 @@ Summary of inverse modeling:
|
||||
|
||||
Number of models found: 1
|
||||
Number of minimal models found: 1
|
||||
Number of infeasible sets of phases saved: 6
|
||||
Number of calls to cl1: 22
|
||||
Number of infeasible sets of phases saved: 11
|
||||
Number of calls to cl1: 29
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
48
ex17b
Normal file
48
ex17b
Normal file
@ -0,0 +1,48 @@
|
||||
DATABASE ../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
|
||||
530
ex18.out
530
ex18.out
@ -104,14 +104,14 @@ Initial solution 1. Recharge number 3
|
||||
|
||||
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
|
||||
C(4) 4.300e-003 4.300e-003
|
||||
Ca 1.200e-003 1.200e-003
|
||||
Cl 2.000e-005 2.000e-005
|
||||
Fe(2) 1.000e-006 1.000e-006
|
||||
K 2.000e-005 2.000e-005
|
||||
Mg 1.010e-003 1.010e-003
|
||||
Na 2.000e-005 2.000e-005
|
||||
S(6) 1.600e-004 1.600e-004
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -120,85 +120,85 @@ Initial solution 1. Recharge number 3
|
||||
Specific Conductance (uS/cm, 9 oC) = 272
|
||||
Density (g/cm3) = 1.00000
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 6.543e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 4.016e-03
|
||||
Total CO2 (mol/kg) = 4.300e-03
|
||||
Ionic strength = 6.543e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 4.016e-003
|
||||
Total CO2 (mol/kg) = 4.300e-003
|
||||
Temperature (deg C) = 9.90
|
||||
Electrical balance (eq) = 1.061e-04
|
||||
Electrical balance (eq) = 1.061e-004
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24
|
||||
Iterations = 8
|
||||
Total H = 1.110164e+02
|
||||
Total O = 5.551946e+01
|
||||
Total H = 1.110164e+002
|
||||
Total O = 5.551946e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.120e-07 1.029e-07 -6.951 -6.988 -0.037
|
||||
H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033
|
||||
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
|
||||
C(4) 4.300e-03
|
||||
HCO3- 3.929e-03 3.623e-03 -2.406 -2.441 -0.035
|
||||
CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001
|
||||
MgHCO3+ 3.098e-05 2.850e-05 -4.509 -4.545 -0.036
|
||||
CaHCO3+ 3.027e-05 2.792e-05 -4.519 -4.554 -0.035
|
||||
CO3-2 5.765e-06 4.168e-06 -5.239 -5.380 -0.141
|
||||
CaCO3 4.727e-06 4.734e-06 -5.325 -5.325 0.001
|
||||
MgCO3 2.208e-06 2.211e-06 -5.656 -5.655 0.001
|
||||
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036
|
||||
FeCO3 5.289e-08 5.297e-08 -7.277 -7.276 0.001
|
||||
NaHCO3 3.737e-08 3.742e-08 -7.428 -7.427 0.001
|
||||
NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036
|
||||
Ca 1.200e-03
|
||||
Ca+2 1.151e-03 8.317e-04 -2.939 -3.080 -0.141
|
||||
CaHCO3+ 3.027e-05 2.792e-05 -4.519 -4.554 -0.035
|
||||
CaSO4 1.393e-05 1.395e-05 -4.856 -4.855 0.001
|
||||
CaCO3 4.727e-06 4.734e-06 -5.325 -5.325 0.001
|
||||
CaOH+ 5.323e-09 4.897e-09 -8.274 -8.310 -0.036
|
||||
CaHSO4+ 2.136e-12 1.965e-12 -11.670 -11.707 -0.036
|
||||
Cl 2.000e-05
|
||||
Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037
|
||||
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036
|
||||
Fe(2) 1.000e-06
|
||||
Fe+2 7.296e-07 5.298e-07 -6.137 -6.276 -0.139
|
||||
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036
|
||||
FeCO3 5.289e-08 5.297e-08 -7.277 -7.276 0.001
|
||||
FeSO4 6.861e-09 6.871e-09 -8.164 -8.163 0.001
|
||||
FeOH+ 1.969e-09 1.811e-09 -8.706 -8.742 -0.036
|
||||
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036
|
||||
FeHSO4+ 1.361e-15 1.252e-15 -14.866 -14.903 -0.036
|
||||
H(0) 1.316e-18
|
||||
H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001
|
||||
K 2.000e-05
|
||||
K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037
|
||||
KSO4- 1.037e-08 9.538e-09 -7.984 -8.021 -0.036
|
||||
KOH 2.256e-12 2.260e-12 -11.647 -11.646 0.001
|
||||
Mg 1.010e-03
|
||||
Mg+2 9.662e-04 7.011e-04 -3.015 -3.154 -0.139
|
||||
MgHCO3+ 3.098e-05 2.850e-05 -4.509 -4.545 -0.036
|
||||
MgSO4 1.063e-05 1.064e-05 -4.974 -4.973 0.001
|
||||
MgCO3 2.208e-06 2.211e-06 -5.656 -5.655 0.001
|
||||
MgOH+ 2.335e-08 2.148e-08 -7.632 -7.668 -0.036
|
||||
Na 2.000e-05
|
||||
Na+ 1.995e-05 1.837e-05 -4.700 -4.736 -0.036
|
||||
NaHCO3 3.737e-08 3.742e-08 -7.428 -7.427 0.001
|
||||
NaSO4- 8.826e-09 8.119e-09 -8.054 -8.090 -0.036
|
||||
NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036
|
||||
NaOH 4.299e-12 4.306e-12 -11.367 -11.366 0.001
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001
|
||||
S(6) 1.600e-04
|
||||
SO4-2 1.354e-04 9.754e-05 -3.868 -4.011 -0.142
|
||||
CaSO4 1.393e-05 1.395e-05 -4.856 -4.855 0.001
|
||||
MgSO4 1.063e-05 1.064e-05 -4.974 -4.973 0.001
|
||||
KSO4- 1.037e-08 9.538e-09 -7.984 -8.021 -0.036
|
||||
NaSO4- 8.826e-09 8.119e-09 -8.054 -8.090 -0.036
|
||||
FeSO4 6.861e-09 6.871e-09 -8.164 -8.163 0.001
|
||||
HSO4- 2.136e-10 1.965e-10 -9.670 -9.707 -0.036
|
||||
CaHSO4+ 2.136e-12 1.965e-12 -11.670 -11.707 -0.036
|
||||
FeHSO4+ 1.361e-15 1.252e-15 -14.866 -14.903 -0.036
|
||||
OH- 1.120e-007 1.029e-007 -6.951 -6.988 -0.037
|
||||
H+ 3.038e-008 2.818e-008 -7.517 -7.550 -0.033
|
||||
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
|
||||
C(4) 4.300e-003
|
||||
HCO3- 3.929e-003 3.623e-003 -2.406 -2.441 -0.035
|
||||
CO2 2.970e-004 2.974e-004 -3.527 -3.527 0.001
|
||||
MgHCO3+ 3.098e-005 2.850e-005 -4.509 -4.545 -0.036
|
||||
CaHCO3+ 3.027e-005 2.792e-005 -4.519 -4.554 -0.035
|
||||
CO3-2 5.765e-006 4.168e-006 -5.239 -5.380 -0.141
|
||||
CaCO3 4.727e-006 4.734e-006 -5.325 -5.325 0.001
|
||||
MgCO3 2.208e-006 2.211e-006 -5.656 -5.655 0.001
|
||||
FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036
|
||||
FeCO3 5.289e-008 5.297e-008 -7.277 -7.276 0.001
|
||||
NaHCO3 3.737e-008 3.742e-008 -7.428 -7.427 0.001
|
||||
NaCO3- 6.948e-010 6.391e-010 -9.158 -9.194 -0.036
|
||||
Ca 1.200e-003
|
||||
Ca+2 1.151e-003 8.317e-004 -2.939 -3.080 -0.141
|
||||
CaHCO3+ 3.027e-005 2.792e-005 -4.519 -4.554 -0.035
|
||||
CaSO4 1.393e-005 1.395e-005 -4.856 -4.855 0.001
|
||||
CaCO3 4.727e-006 4.734e-006 -5.325 -5.325 0.001
|
||||
CaOH+ 5.323e-009 4.897e-009 -8.274 -8.310 -0.036
|
||||
CaHSO4+ 2.136e-012 1.965e-012 -11.670 -11.707 -0.036
|
||||
Cl 2.000e-005
|
||||
Cl- 2.000e-005 1.838e-005 -4.699 -4.736 -0.037
|
||||
FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036
|
||||
Fe(2) 1.000e-006
|
||||
Fe+2 7.296e-007 5.298e-007 -6.137 -6.276 -0.139
|
||||
FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036
|
||||
FeCO3 5.289e-008 5.297e-008 -7.277 -7.276 0.001
|
||||
FeSO4 6.861e-009 6.871e-009 -8.164 -8.163 0.001
|
||||
FeOH+ 1.969e-009 1.811e-009 -8.706 -8.742 -0.036
|
||||
FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036
|
||||
FeHSO4+ 1.361e-015 1.252e-015 -14.866 -14.903 -0.036
|
||||
H(0) 1.316e-018
|
||||
H2 6.579e-019 6.588e-019 -18.182 -18.181 0.001
|
||||
K 2.000e-005
|
||||
K+ 1.999e-005 1.837e-005 -4.699 -4.736 -0.037
|
||||
KSO4- 1.037e-008 9.538e-009 -7.984 -8.021 -0.036
|
||||
KOH 2.256e-012 2.260e-012 -11.647 -11.646 0.001
|
||||
Mg 1.010e-003
|
||||
Mg+2 9.662e-004 7.011e-004 -3.015 -3.154 -0.139
|
||||
MgHCO3+ 3.098e-005 2.850e-005 -4.509 -4.545 -0.036
|
||||
MgSO4 1.063e-005 1.064e-005 -4.974 -4.973 0.001
|
||||
MgCO3 2.208e-006 2.211e-006 -5.656 -5.655 0.001
|
||||
MgOH+ 2.335e-008 2.148e-008 -7.632 -7.668 -0.036
|
||||
Na 2.000e-005
|
||||
Na+ 1.995e-005 1.837e-005 -4.700 -4.736 -0.036
|
||||
NaHCO3 3.737e-008 3.742e-008 -7.428 -7.427 0.001
|
||||
NaSO4- 8.826e-009 8.119e-009 -8.054 -8.090 -0.036
|
||||
NaCO3- 6.948e-010 6.391e-010 -9.158 -9.194 -0.036
|
||||
NaOH 4.299e-012 4.306e-012 -11.367 -11.366 0.001
|
||||
O(0) 0.000e+000
|
||||
O2 0.000e+000 0.000e+000 -61.151 -61.151 0.001
|
||||
S(6) 1.600e-004
|
||||
SO4-2 1.354e-004 9.754e-005 -3.868 -4.011 -0.142
|
||||
CaSO4 1.393e-005 1.395e-005 -4.856 -4.855 0.001
|
||||
MgSO4 1.063e-005 1.064e-005 -4.974 -4.973 0.001
|
||||
KSO4- 1.037e-008 9.538e-009 -7.984 -8.021 -0.036
|
||||
NaSO4- 8.826e-009 8.119e-009 -8.054 -8.090 -0.036
|
||||
FeSO4 6.861e-009 6.871e-009 -8.164 -8.163 0.001
|
||||
HSO4- 2.136e-010 1.965e-010 -9.670 -9.707 -0.036
|
||||
CaHSO4+ 2.136e-012 1.965e-012 -11.670 -11.707 -0.036
|
||||
FeHSO4+ 1.361e-015 1.252e-015 -14.866 -14.903 -0.036
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -226,15 +226,15 @@ Initial solution 2. Mysse
|
||||
|
||||
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
|
||||
C(4) 6.870e-003 6.870e-003
|
||||
Ca 1.128e-002 1.128e-002
|
||||
Cl 1.785e-002 1.785e-002
|
||||
Fe(2) 4.000e-007 4.000e-007
|
||||
K 2.540e-003 2.540e-003
|
||||
Mg 4.540e-003 4.540e-003
|
||||
Na 3.189e-002 3.189e-002
|
||||
S(-2) 2.600e-004 2.600e-004
|
||||
S(6) 1.986e-002 1.986e-002
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -243,16 +243,16 @@ Initial solution 2. Mysse
|
||||
Specific Conductance (uS/cm, 63 oC) = 9972
|
||||
Density (g/cm3) = 0.98563
|
||||
Activity of water = 0.999
|
||||
Ionic strength = 7.256e-02
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 5.258e-03
|
||||
Total CO2 (mol/kg) = 6.870e-03
|
||||
Ionic strength = 7.256e-002
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 5.258e-003
|
||||
Total CO2 (mol/kg) = 6.870e-003
|
||||
Temperature (deg C) = 63.00
|
||||
Electrical balance (eq) = 3.242e-03
|
||||
Electrical balance (eq) = 3.242e-003
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.20
|
||||
Iterations = 8
|
||||
Total H = 1.110179e+02
|
||||
Total O = 5.560448e+01
|
||||
Total H = 1.110179e+002
|
||||
Total O = 5.560448e+001
|
||||
|
||||
---------------------------------Redox couples---------------------------------
|
||||
|
||||
@ -265,77 +265,77 @@ Initial solution 2. Mysse
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 5.726e-07 4.419e-07 -6.242 -6.355 -0.112
|
||||
H+ 2.963e-07 2.455e-07 -6.528 -6.610 -0.082
|
||||
H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000
|
||||
C(4) 6.870e-03
|
||||
HCO3- 4.711e-03 3.746e-03 -2.327 -2.426 -0.100
|
||||
CO2 1.784e-03 1.814e-03 -2.749 -2.741 0.007
|
||||
CaHCO3+ 2.347e-04 1.867e-04 -3.629 -3.729 -0.100
|
||||
MgHCO3+ 6.578e-05 5.169e-05 -4.182 -4.287 -0.105
|
||||
NaHCO3 5.046e-05 5.131e-05 -4.297 -4.290 0.007
|
||||
CaCO3 1.560e-05 1.586e-05 -4.807 -4.800 0.007
|
||||
NaCO3- 3.512e-06 2.760e-06 -5.454 -5.559 -0.105
|
||||
CO3-2 2.780e-06 1.112e-06 -5.556 -5.954 -0.398
|
||||
MgCO3 1.642e-06 1.670e-06 -5.784 -5.777 0.007
|
||||
FeHCO3+ 1.177e-08 9.248e-09 -7.929 -8.034 -0.105
|
||||
FeCO3 6.474e-10 6.583e-10 -9.189 -9.182 0.007
|
||||
Ca 1.128e-02
|
||||
Ca+2 7.217e-03 2.899e-03 -2.142 -2.538 -0.396
|
||||
CaSO4 3.813e-03 3.877e-03 -2.419 -2.411 0.007
|
||||
CaHCO3+ 2.347e-04 1.867e-04 -3.629 -3.729 -0.100
|
||||
CaCO3 1.560e-05 1.586e-05 -4.807 -4.800 0.007
|
||||
CaHSO4+ 1.322e-08 1.039e-08 -7.879 -7.983 -0.105
|
||||
CaOH+ 2.491e-09 1.957e-09 -8.604 -8.708 -0.105
|
||||
Cl 1.785e-02
|
||||
Cl- 1.785e-02 1.381e-02 -1.748 -1.860 -0.111
|
||||
FeCl+ 5.988e-10 4.706e-10 -9.223 -9.327 -0.105
|
||||
Fe(2) 4.000e-07
|
||||
Fe(HS)2 2.830e-07 2.878e-07 -6.548 -6.541 0.007
|
||||
Fe+2 5.978e-08 2.468e-08 -7.223 -7.608 -0.384
|
||||
FeSO4 3.911e-08 3.977e-08 -7.408 -7.400 0.007
|
||||
FeHCO3+ 1.177e-08 9.248e-09 -7.929 -8.034 -0.105
|
||||
Fe(HS)3- 4.561e-09 3.585e-09 -8.341 -8.446 -0.105
|
||||
FeCO3 6.474e-10 6.583e-10 -9.189 -9.182 0.007
|
||||
FeCl+ 5.988e-10 4.706e-10 -9.223 -9.327 -0.105
|
||||
FeOH+ 5.014e-10 3.940e-10 -9.300 -9.404 -0.105
|
||||
FeHSO4+ 1.125e-13 8.843e-14 -12.949 -13.053 -0.105
|
||||
H(0) 1.190e-09
|
||||
H2 5.948e-10 6.048e-10 -9.226 -9.218 0.007
|
||||
K 2.540e-03
|
||||
K+ 2.394e-03 1.852e-03 -2.621 -2.732 -0.111
|
||||
KSO4- 1.459e-04 1.146e-04 -3.836 -3.941 -0.105
|
||||
KOH 2.569e-11 2.613e-11 -10.590 -10.583 0.007
|
||||
Mg 4.540e-03
|
||||
MgSO4 2.360e-03 2.399e-03 -2.627 -2.620 0.007
|
||||
Mg+2 2.113e-03 8.783e-04 -2.675 -3.056 -0.381
|
||||
MgHCO3+ 6.578e-05 5.169e-05 -4.182 -4.287 -0.105
|
||||
MgCO3 1.642e-06 1.670e-06 -5.784 -5.777 0.007
|
||||
MgOH+ 3.463e-07 2.721e-07 -6.461 -6.565 -0.105
|
||||
Na 3.189e-02
|
||||
Na+ 3.090e-02 2.435e-02 -1.510 -1.613 -0.103
|
||||
NaSO4- 9.408e-04 7.393e-04 -3.027 -3.131 -0.105
|
||||
NaHCO3 5.046e-05 5.131e-05 -4.297 -4.290 0.007
|
||||
NaCO3- 3.512e-06 2.760e-06 -5.454 -5.559 -0.105
|
||||
NaOH 6.437e-10 6.545e-10 -9.191 -9.184 0.007
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -63.075 -63.067 0.007
|
||||
S(-2) 2.600e-04
|
||||
HS- 1.482e-04 1.144e-04 -3.829 -3.942 -0.112
|
||||
H2S 1.112e-04 1.131e-04 -3.954 -3.947 0.007
|
||||
Fe(HS)2 2.830e-07 2.878e-07 -6.548 -6.541 0.007
|
||||
Fe(HS)3- 4.561e-09 3.585e-09 -8.341 -8.446 -0.105
|
||||
S-2 1.449e-09 5.662e-10 -8.839 -9.247 -0.408
|
||||
S(6) 1.986e-02
|
||||
SO4-2 1.260e-02 4.892e-03 -1.900 -2.311 -0.411
|
||||
CaSO4 3.813e-03 3.877e-03 -2.419 -2.411 0.007
|
||||
MgSO4 2.360e-03 2.399e-03 -2.627 -2.620 0.007
|
||||
NaSO4- 9.408e-04 7.393e-04 -3.027 -3.131 -0.105
|
||||
KSO4- 1.459e-04 1.146e-04 -3.836 -3.941 -0.105
|
||||
HSO4- 3.792e-07 2.980e-07 -6.421 -6.526 -0.105
|
||||
FeSO4 3.911e-08 3.977e-08 -7.408 -7.400 0.007
|
||||
CaHSO4+ 1.322e-08 1.039e-08 -7.879 -7.983 -0.105
|
||||
FeHSO4+ 1.125e-13 8.843e-14 -12.949 -13.053 -0.105
|
||||
OH- 5.726e-007 4.419e-007 -6.242 -6.355 -0.112
|
||||
H+ 2.963e-007 2.455e-007 -6.528 -6.610 -0.082
|
||||
H2O 5.551e+001 9.985e-001 1.744 -0.001 0.000
|
||||
C(4) 6.870e-003
|
||||
HCO3- 4.711e-003 3.746e-003 -2.327 -2.426 -0.100
|
||||
CO2 1.784e-003 1.814e-003 -2.749 -2.741 0.007
|
||||
CaHCO3+ 2.347e-004 1.867e-004 -3.629 -3.729 -0.100
|
||||
MgHCO3+ 6.578e-005 5.169e-005 -4.182 -4.287 -0.105
|
||||
NaHCO3 5.046e-005 5.131e-005 -4.297 -4.290 0.007
|
||||
CaCO3 1.560e-005 1.586e-005 -4.807 -4.800 0.007
|
||||
NaCO3- 3.512e-006 2.760e-006 -5.454 -5.559 -0.105
|
||||
CO3-2 2.780e-006 1.112e-006 -5.556 -5.954 -0.398
|
||||
MgCO3 1.642e-006 1.670e-006 -5.784 -5.777 0.007
|
||||
FeHCO3+ 1.177e-008 9.248e-009 -7.929 -8.034 -0.105
|
||||
FeCO3 6.474e-010 6.583e-010 -9.189 -9.182 0.007
|
||||
Ca 1.128e-002
|
||||
Ca+2 7.217e-003 2.899e-003 -2.142 -2.538 -0.396
|
||||
CaSO4 3.813e-003 3.877e-003 -2.419 -2.411 0.007
|
||||
CaHCO3+ 2.347e-004 1.867e-004 -3.629 -3.729 -0.100
|
||||
CaCO3 1.560e-005 1.586e-005 -4.807 -4.800 0.007
|
||||
CaHSO4+ 1.322e-008 1.039e-008 -7.879 -7.983 -0.105
|
||||
CaOH+ 2.491e-009 1.957e-009 -8.604 -8.708 -0.105
|
||||
Cl 1.785e-002
|
||||
Cl- 1.785e-002 1.381e-002 -1.748 -1.860 -0.111
|
||||
FeCl+ 5.988e-010 4.706e-010 -9.223 -9.327 -0.105
|
||||
Fe(2) 4.000e-007
|
||||
Fe(HS)2 2.830e-007 2.878e-007 -6.548 -6.541 0.007
|
||||
Fe+2 5.978e-008 2.468e-008 -7.223 -7.608 -0.384
|
||||
FeSO4 3.911e-008 3.977e-008 -7.408 -7.400 0.007
|
||||
FeHCO3+ 1.177e-008 9.248e-009 -7.929 -8.034 -0.105
|
||||
Fe(HS)3- 4.561e-009 3.585e-009 -8.341 -8.446 -0.105
|
||||
FeCO3 6.474e-010 6.583e-010 -9.189 -9.182 0.007
|
||||
FeCl+ 5.988e-010 4.706e-010 -9.223 -9.327 -0.105
|
||||
FeOH+ 5.014e-010 3.940e-010 -9.300 -9.404 -0.105
|
||||
FeHSO4+ 1.125e-013 8.843e-014 -12.949 -13.053 -0.105
|
||||
H(0) 1.190e-009
|
||||
H2 5.948e-010 6.048e-010 -9.226 -9.218 0.007
|
||||
K 2.540e-003
|
||||
K+ 2.394e-003 1.852e-003 -2.621 -2.732 -0.111
|
||||
KSO4- 1.459e-004 1.146e-004 -3.836 -3.941 -0.105
|
||||
KOH 2.569e-011 2.613e-011 -10.590 -10.583 0.007
|
||||
Mg 4.540e-003
|
||||
MgSO4 2.360e-003 2.399e-003 -2.627 -2.620 0.007
|
||||
Mg+2 2.113e-003 8.783e-004 -2.675 -3.056 -0.381
|
||||
MgHCO3+ 6.578e-005 5.169e-005 -4.182 -4.287 -0.105
|
||||
MgCO3 1.642e-006 1.670e-006 -5.784 -5.777 0.007
|
||||
MgOH+ 3.463e-007 2.721e-007 -6.461 -6.565 -0.105
|
||||
Na 3.189e-002
|
||||
Na+ 3.090e-002 2.435e-002 -1.510 -1.613 -0.103
|
||||
NaSO4- 9.408e-004 7.393e-004 -3.027 -3.131 -0.105
|
||||
NaHCO3 5.046e-005 5.131e-005 -4.297 -4.290 0.007
|
||||
NaCO3- 3.512e-006 2.760e-006 -5.454 -5.559 -0.105
|
||||
NaOH 6.437e-010 6.545e-010 -9.191 -9.184 0.007
|
||||
O(0) 0.000e+000
|
||||
O2 0.000e+000 0.000e+000 -63.075 -63.067 0.007
|
||||
S(-2) 2.600e-004
|
||||
HS- 1.482e-004 1.144e-004 -3.829 -3.942 -0.112
|
||||
H2S 1.112e-004 1.131e-004 -3.954 -3.947 0.007
|
||||
Fe(HS)2 2.830e-007 2.878e-007 -6.548 -6.541 0.007
|
||||
Fe(HS)3- 4.561e-009 3.585e-009 -8.341 -8.446 -0.105
|
||||
S-2 1.449e-009 5.662e-010 -8.839 -9.247 -0.408
|
||||
S(6) 1.986e-002
|
||||
SO4-2 1.260e-002 4.892e-003 -1.900 -2.311 -0.411
|
||||
CaSO4 3.813e-003 3.877e-003 -2.419 -2.411 0.007
|
||||
MgSO4 2.360e-003 2.399e-003 -2.627 -2.620 0.007
|
||||
NaSO4- 9.408e-004 7.393e-004 -3.027 -3.131 -0.105
|
||||
KSO4- 1.459e-004 1.146e-004 -3.836 -3.941 -0.105
|
||||
HSO4- 3.792e-007 2.980e-007 -6.421 -6.526 -0.105
|
||||
FeSO4 3.911e-008 3.977e-008 -7.408 -7.400 0.007
|
||||
CaHSO4+ 1.322e-008 1.039e-008 -7.879 -7.983 -0.105
|
||||
FeHSO4+ 1.125e-013 8.843e-014 -12.949 -13.053 -0.105
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -371,22 +371,22 @@ 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 + 0.000e+00 = 4.016e-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 + -5.306e-05 = 1.147e-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
|
||||
pH 7.550e+000 + 0.000e+000 = 7.550e+000
|
||||
Alkalinity 4.016e-003 + 0.000e+000 = 4.016e-003
|
||||
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
C(4) 4.300e-003 + 0.000e+000 = 4.300e-003
|
||||
Ca 1.200e-003 + -5.306e-005 = 1.147e-003
|
||||
Cl 2.000e-005 + 0.000e+000 = 2.000e-005
|
||||
Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006
|
||||
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
K 2.000e-005 + 0.000e+000 = 2.000e-005
|
||||
Mg 1.010e-003 + 0.000e+000 = 1.010e-003
|
||||
Na 2.000e-005 + 0.000e+000 = 2.000e-005
|
||||
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
S(6) 1.600e-004 + 0.000e+000 = 1.600e-004
|
||||
X 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
13C(-4) -7 + 0 = -7
|
||||
13C(4) -7 + 0 = -7
|
||||
34S(-2) 9.7 + 0 = 9.7
|
||||
@ -395,22 +395,22 @@ Solution 1: Recharge number 3
|
||||
Solution 2: Mysse
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 6.610e+00 + 0.000e+00 = 6.610e+00
|
||||
Alkalinity 5.258e-03 + 0.000e+00 = 5.258e-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) 1.190e-09 + 0.000e+00 = 1.190e-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 + -1.256e-03 = 3.063e-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
|
||||
pH 6.610e+000 + 0.000e+000 = 6.610e+000
|
||||
Alkalinity 5.258e-003 + 0.000e+000 = 5.258e-003
|
||||
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
C(4) 6.870e-003 + 0.000e+000 = 6.870e-003
|
||||
Ca 1.128e-002 + 0.000e+000 = 1.128e-002
|
||||
Cl 1.785e-002 + 0.000e+000 = 1.785e-002
|
||||
Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007
|
||||
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
H(0) 1.190e-009 + 0.000e+000 = 1.190e-009
|
||||
K 2.540e-003 + 0.000e+000 = 2.540e-003
|
||||
Mg 4.540e-003 + 0.000e+000 = 4.540e-003
|
||||
Na 3.189e-002 + -1.256e-003 = 3.063e-002
|
||||
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004
|
||||
S(6) 1.986e-002 + 9.930e-004 = 2.085e-002
|
||||
X 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
13C(-4) -2.3 + 0 = -2.3
|
||||
13C(4) -2.3 + 0 = -2.3
|
||||
34S(-2) -22.1 + 0 = -22.1
|
||||
@ -424,29 +424,29 @@ Isotopic composition of phases:
|
||||
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
|
||||
Solution 1 1.000e+000 9.999e-001 1.000e+000
|
||||
Solution 2 1.000e+000 1.000e+000 1.000e+000
|
||||
|
||||
Phase mole transfers: Minimum Maximum
|
||||
Dolomite 1.118e-02 1.022e-02 1.193e-02 CaMg(CO3)2
|
||||
Calcite -2.393e-02 -2.567e-02 -2.144e-02 CaCO3
|
||||
Anhydrite 2.288e-02 2.076e-02 2.348e-02 CaSO4
|
||||
CH2O 4.138e-03 3.003e-03 5.273e-03 CH2O
|
||||
Goethite 9.642e-04 6.533e-04 1.275e-03 FeOOH
|
||||
Pyrite -9.648e-04 -1.274e-03 -6.553e-04 FeS2
|
||||
MgX2 -7.652e-03 -8.576e-03 -6.972e-03 MgX2
|
||||
NaX 1.530e-02 1.394e-02 1.715e-02 NaX
|
||||
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl
|
||||
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl
|
||||
Dolomite 1.118e-002 1.022e-002 1.193e-002 CaMg(CO3)2
|
||||
Calcite -2.393e-002 -2.567e-002 -2.144e-002 CaCO3
|
||||
Anhydrite 2.288e-002 2.076e-002 2.348e-002 CaSO4
|
||||
CH2O 4.138e-003 3.003e-003 5.273e-003 CH2O
|
||||
Goethite 9.642e-004 6.533e-004 1.275e-003 FeOOH
|
||||
Pyrite -9.648e-004 -1.274e-003 -6.553e-004 FeS2
|
||||
MgX2 -7.652e-003 -8.576e-003 -6.972e-003 MgX2
|
||||
NaX 1.530e-002 1.394e-002 1.715e-002 NaX
|
||||
Halite 1.531e-002 1.429e-002 1.633e-002 NaCl
|
||||
Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl
|
||||
|
||||
Redox mole transfers:
|
||||
Fe(3) 9.642e-04
|
||||
H(0) -1.190e-09
|
||||
S(-2) -2.190e-03
|
||||
Fe(3) 9.642e-004
|
||||
H(0) -1.190e-009
|
||||
S(-2) -2.190e-003
|
||||
|
||||
Sum of residuals (epsilons in documentation): 2.684e+00
|
||||
Sum of delta/uncertainty limit: 4.711e+00
|
||||
Maximum fractional error in element concentration: 5.000e-02
|
||||
Sum of residuals (epsilons in documentation): 2.684e+000
|
||||
Sum of delta/uncertainty limit: 4.711e+000
|
||||
Maximum fractional error in element concentration: 5.000e-002
|
||||
|
||||
Model contains minimum number of phases.
|
||||
===============================================================================
|
||||
@ -455,22 +455,22 @@ 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 + 1.136e-04 = 4.414e-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
|
||||
pH 7.550e+000 + 0.000e+000 = 7.550e+000
|
||||
Alkalinity 4.016e-003 + 1.061e-004 = 4.122e-003
|
||||
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
C(4) 4.300e-003 + 1.136e-004 = 4.414e-003
|
||||
Ca 1.200e-003 + 0.000e+000 = 1.200e-003
|
||||
Cl 2.000e-005 + 0.000e+000 = 2.000e-005
|
||||
Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006
|
||||
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
K 2.000e-005 + 0.000e+000 = 2.000e-005
|
||||
Mg 1.010e-003 + 0.000e+000 = 1.010e-003
|
||||
Na 2.000e-005 + 0.000e+000 = 2.000e-005
|
||||
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
S(6) 1.600e-004 + 0.000e+000 = 1.600e-004
|
||||
X 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
13C(-4) -7 + 0 = -7
|
||||
13C(4) -7 + 0 = -7
|
||||
34S(-2) 9.7 + 0 = 9.7
|
||||
@ -479,22 +479,22 @@ Solution 1: Recharge number 3
|
||||
Solution 2: Mysse
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 6.610e+00 + 5.872e-02 = 6.669e+00
|
||||
Alkalinity 5.258e-03 + 0.000e+00 = 5.258e-03
|
||||
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
C(4) 6.870e-03 + -2.581e-04 = 6.612e-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) 1.190e-09 + 0.000e+00 = 1.190e-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 + -1.256e-03 = 3.063e-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
|
||||
pH 6.610e+000 + 5.872e-002 = 6.669e+000
|
||||
Alkalinity 5.258e-003 + 0.000e+000 = 5.258e-003
|
||||
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
C(4) 6.870e-003 + -2.581e-004 = 6.612e-003
|
||||
Ca 1.128e-002 + 0.000e+000 = 1.128e-002
|
||||
Cl 1.785e-002 + 0.000e+000 = 1.785e-002
|
||||
Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007
|
||||
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
H(0) 1.190e-009 + 0.000e+000 = 1.190e-009
|
||||
K 2.540e-003 + 0.000e+000 = 2.540e-003
|
||||
Mg 4.540e-003 + 0.000e+000 = 4.540e-003
|
||||
Na 3.189e-002 + -1.256e-003 = 3.063e-002
|
||||
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004
|
||||
S(6) 1.986e-002 + 9.930e-004 = 2.085e-002
|
||||
X 0.000e+000 + 0.000e+000 = 0.000e+000
|
||||
13C(-4) -2.3 + 0 = -2.3
|
||||
13C(4) -2.3 + 0 = -2.3
|
||||
34S(-2) -22.1 + 0 = -22.1
|
||||
@ -508,29 +508,29 @@ Isotopic composition of phases:
|
||||
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
|
||||
Solution 1 1.000e+000 1.000e+000 1.000e+000
|
||||
Solution 2 1.000e+000 1.000e+000 1.000e+000
|
||||
|
||||
Phase mole transfers: Minimum Maximum
|
||||
Dolomite 5.443e-03 4.995e-03 5.838e-03 CaMg(CO3)2
|
||||
Calcite -1.214e-02 -1.333e-02 -1.098e-02 CaCO3
|
||||
Anhydrite 2.252e-02 2.076e-02 2.297e-02 CaSO4
|
||||
CH2O 3.455e-03 3.003e-03 4.297e-03 CH2O
|
||||
Goethite 7.821e-04 6.533e-04 1.015e-03 FeOOH
|
||||
Pyrite -7.827e-04 -1.014e-03 -6.553e-04 FeS2
|
||||
Ca.75Mg.25X2 -7.652e-03 -8.576e-03 -6.972e-03 Ca.75Mg.25X2
|
||||
NaX 1.530e-02 1.394e-02 1.715e-02 NaX
|
||||
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl
|
||||
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl
|
||||
Dolomite 5.443e-003 4.995e-003 5.838e-003 CaMg(CO3)2
|
||||
Calcite -1.214e-002 -1.333e-002 -1.098e-002 CaCO3
|
||||
Anhydrite 2.252e-002 2.076e-002 2.297e-002 CaSO4
|
||||
CH2O 3.455e-003 3.003e-003 4.297e-003 CH2O
|
||||
Goethite 7.821e-004 6.533e-004 1.015e-003 FeOOH
|
||||
Pyrite -7.827e-004 -1.014e-003 -6.553e-004 FeS2
|
||||
Ca.75Mg.25X2 -7.652e-003 -8.576e-003 -6.972e-003 Ca.75Mg.25X2
|
||||
NaX 1.530e-002 1.394e-002 1.715e-002 NaX
|
||||
Halite 1.531e-002 1.429e-002 1.633e-002 NaCl
|
||||
Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl
|
||||
|
||||
Redox mole transfers:
|
||||
Fe(3) 7.821e-04
|
||||
H(0) -1.190e-09
|
||||
S(-2) -1.825e-03
|
||||
Fe(3) 7.821e-004
|
||||
H(0) -1.190e-009
|
||||
S(-2) -1.825e-003
|
||||
|
||||
Sum of residuals (epsilons in documentation): 4.207e+00
|
||||
Sum of delta/uncertainty limit: 8.243e+00
|
||||
Maximum fractional error in element concentration: 5.000e-02
|
||||
Sum of residuals (epsilons in documentation): 4.207e+000
|
||||
Sum of delta/uncertainty limit: 8.243e+000
|
||||
Maximum fractional error in element concentration: 5.000e-002
|
||||
|
||||
Model contains minimum number of phases.
|
||||
===============================================================================
|
||||
|
||||
51
ex19
Normal file
51
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_csv_file ex19_meas.txt
|
||||
-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
|
||||
70
ex19.out
Normal file
70
ex19.out
Normal file
@ -0,0 +1,70 @@
|
||||
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_csv_file ex19_meas.txt
|
||||
-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
|
||||
17
ex19_meas.txt
Normal file
17
ex19_meas.txt
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
|
||||
309
ex19b
309
ex19b
@ -1,154 +1,155 @@
|
||||
DATABASE C:\Programs\phreeqc-trunk\database\llnl.dat
|
||||
# Cd sorption on X, Hfo and OC in Christensen
|
||||
#
|
||||
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 = 0.35% Organic Carbon.
|
||||
# For Psi vs I (= ionic strength) dependence, adapt specific surface SS in PHRC:
|
||||
# SS = 159300 - 220800/(I)^0.09 + 91260/(I)^0.18
|
||||
# Example: SS = 34170 m2/g for I = 0.01 mol/l
|
||||
#
|
||||
# 1 mg HA
|
||||
H_a 7.10e-07 46.5e3 1.00E-03
|
||||
H_b 7.10e-7; H_c 7.10e-7; H_d 7.10e-7
|
||||
|
||||
H_e 3.55e-7; H_f 3.55e-7; H_g 3.55e-7; H_h 3.55e-7
|
||||
|
||||
H_ab 1.18e-07; H_ad 1.18e-07; H_af 1.18e-07; H_ah 1.18e-07
|
||||
H_bc 1.18e-07; H_be 1.18e-07; H_bg 1.18e-07; H_cd 1.18e-07
|
||||
H_cf 1.18e-07; H_ch 1.18e-07; H_de 1.18e-07; H_dg 1.18e-07
|
||||
-donnan
|
||||
Hfo_w 1e-6 600 4.45e-3
|
||||
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
|
||||
-headings Cd_HumicAcids CdX2 Cd_Hfo
|
||||
-chart_title "Example 19, Deterministic model"
|
||||
-axis_titles "Solute Cd / (ug/kgw)" "Sorbed Cd / (ug/g soil)"
|
||||
-plot_csv_file ex19_meas.txt
|
||||
-axis_scale x_axis 0 40
|
||||
-axis_scale y_axis 0 6
|
||||
-initial_solutions true
|
||||
-start
|
||||
10 H_Cd = mol("H_aCd+") + mol("H_bCd+") + mol("H_cCd+") + mol("H_dCd+")
|
||||
20 H_Cd = H_Cd + mol("H_eCd+") + mol("H_fCd+") + mol("H_gCd+") + mol("H_hCd+")
|
||||
30 H_Cd = H_Cd + mol("H_abCd") + mol("H_adCd") + mol("H_afCd") + mol("H_ahCd")
|
||||
40 H_Cd = H_Cd + mol("H_bcCd") + mol("H_beCd") + mol("H_bgCd") + mol("H_cdCd")
|
||||
50 H_Cd = H_Cd + mol("H_cfCd") + mol("H_chCd") + mol("H_deCd") + mol("H_dgCd")
|
||||
60 print " ug Cd/L =", tot("Cd")*112.4e6, " ug Cd/g = ", H_Cd*112.4e6*0.05 \
|
||||
," Kd (L/kg) = ", H_Cd * 1e3 / tot("Cd") / 20, " ug Cd/g in DL =", edl("Cd")*112.4e6*0.05
|
||||
70 print "Excess meq Ca in DL =", edl("Ca")*2 - edl("water")*tot("Ca")*2
|
||||
80 print "Excess meq Cl in DL =", edl("Cl") - edl("water")*tot("Cl")
|
||||
90 print "Surface charge =", edl("Charge")
|
||||
100 H_Ca = mol("H_aCa+") + mol("H_bCa+") + mol("H_cCa+") + mol("H_dCa+")
|
||||
120 H_Ca = H_Ca + mol("H_eCa+") + mol("H_fCa+") + mol("H_gCa+") + mol("H_hCa+")
|
||||
130 H_Ca = H_Ca + mol("H_abCa") + mol("H_adCa") + mol("H_afCa") + mol("H_ahCa")
|
||||
140 H_Ca = H_Ca + mol("H_bcCa") + mol("H_beCa") + mol("H_bgCa") + mol("H_cdCa")
|
||||
150 H_Ca = H_Ca + mol("H_cfCa") + mol("H_chCa") + mol("H_deCa") + mol("H_dgCa")
|
||||
160 print H_Ca*0.05
|
||||
180 x = TOT("Cd") * 112.4e6
|
||||
190 PLOT_XY x, H_Cd * 112.4e6, color = Red, line_width = 2, symbol = None
|
||||
200 PLOT_XY x, mol("CdX2") * 112.4e6, color = Brown, line_width = 2, symbol = None
|
||||
210 PLOT_XY x, (mol("Hfo_wOCd+") + mol("Hfo_sOCd+")) * 112.4e6, color = Black, line_width = 2, symbol = None
|
||||
-end
|
||||
END
|
||||
# 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_csv_file ex19_meas.txt
|
||||
-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
|
||||
167
ex19b.out
Normal file
167
ex19b.out
Normal file
@ -0,0 +1,167 @@
|
||||
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.
|
||||
------------------------------------
|
||||
|
||||
PRINT
|
||||
reset false
|
||||
|
||||
ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0
|
||||
Excess meq Ca in DL = 0
|
||||
Excess meq Cl in DL = 0
|
||||
Surface charge = 0
|
||||
Total Ca in/on organic matter = 0 CEC on OM = WARNING: Zero divide in BASIC line
|
||||
70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'.
|
||||
Value set to zero.
|
||||
0 %.
|
||||
|
||||
ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0
|
||||
Excess meq Ca in DL = 0
|
||||
Excess meq Cl in DL = 0
|
||||
Surface charge = 0
|
||||
Total Ca in/on organic matter = 0 CEC on OM = 0 %.
|
||||
|
||||
ug Cd/L = 1.1240e-001 ug Cd/g = 2.0656e-001 Kd (L/kg) = 1.8377e+003 ug Cd/g in DL = 8.5965e-004
|
||||
Excess meq Ca in DL = 1.3252e-005
|
||||
Excess meq Cl in DL = -1.8096e-006
|
||||
Surface charge = -1.5066e-005
|
||||
Total Ca in/on organic matter = 1.2742e-006 CEC on OM = WARNING: Zero divide in BASIC line
|
||||
70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'.
|
||||
Value set to zero.
|
||||
0 %.
|
||||
|
||||
ug Cd/L = 4.1729e+000 ug Cd/g = 7.2862e+000 Kd (L/kg) = 1.7461e+003 ug Cd/g in DL = 3.1881e-002
|
||||
Excess meq Ca in DL = 1.3235e-005
|
||||
Excess meq Cl in DL = -1.8090e-006
|
||||
Surface charge = -1.5049e-005
|
||||
Total Ca in/on organic matter = 1.2674e-006 CEC on OM = 4.5508e+000 %.
|
||||
|
||||
ug Cd/L = 8.4940e+000 ug Cd/g = 1.4099e+001 Kd (L/kg) = 1.6599e+003 ug Cd/g in DL = 6.4826e-002
|
||||
Excess meq Ca in DL = 1.3218e-005
|
||||
Excess meq Cl in DL = -1.8084e-006
|
||||
Surface charge = -1.5031e-005
|
||||
Total Ca in/on organic matter = 1.2609e-006 CEC on OM = 4.5275e+000 %.
|
||||
|
||||
ug Cd/L = 1.3075e+001 ug Cd/g = 2.0645e+001 Kd (L/kg) = 1.5790e+003 ug Cd/g in DL = 9.9680e-002
|
||||
Excess meq Ca in DL = 1.3201e-005
|
||||
Excess meq Cl in DL = -1.8077e-006
|
||||
Surface charge = -1.5014e-005
|
||||
Total Ca in/on organic matter = 1.2547e-006 CEC on OM = 4.5052e+000 %.
|
||||
|
||||
ug Cd/L = 1.7912e+001 ug Cd/g = 2.6929e+001 Kd (L/kg) = 1.5034e+003 ug Cd/g in DL = 1.3641e-001
|
||||
Excess meq Ca in DL = 1.3183e-005
|
||||
Excess meq Cl in DL = -1.8071e-006
|
||||
Surface charge = -1.4996e-005
|
||||
Total Ca in/on organic matter = 1.2487e-006 CEC on OM = 4.4838e+000 %.
|
||||
|
||||
ug Cd/L = 2.3001e+001 ug Cd/g = 3.2956e+001 Kd (L/kg) = 1.4328e+003 ug Cd/g in DL = 1.7497e-001
|
||||
Excess meq Ca in DL = 1.3165e-005
|
||||
Excess meq Cl in DL = -1.8064e-006
|
||||
Surface charge = -1.4978e-005
|
||||
Total Ca in/on organic matter = 1.2430e-006 CEC on OM = 4.4634e+000 %.
|
||||
|
||||
ug Cd/L = 2.8332e+001 ug Cd/g = 3.8733e+001 Kd (L/kg) = 1.3671e+003 ug Cd/g in DL = 2.1528e-001
|
||||
Excess meq Ca in DL = 1.3147e-005
|
||||
Excess meq Cl in DL = -1.8057e-006
|
||||
Surface charge = -1.4959e-005
|
||||
Total Ca in/on organic matter = 1.2376e-006 CEC on OM = 4.4438e+000 %.
|
||||
|
||||
ug Cd/L = 3.3897e+001 ug Cd/g = 4.4272e+001 Kd (L/kg) = 1.3061e+003 ug Cd/g in DL = 2.5728e-001
|
||||
Excess meq Ca in DL = 1.3129e-005
|
||||
Excess meq Cl in DL = -1.8051e-006
|
||||
Surface charge = -1.4941e-005
|
||||
Total Ca in/on organic matter = 1.2324e-006 CEC on OM = 4.4251e+000 %.
|
||||
|
||||
ug Cd/L = 3.9685e+001 ug Cd/g = 4.9582e+001 Kd (L/kg) = 1.2494e+003 ug Cd/g in DL = 3.0087e-001
|
||||
Excess meq Ca in DL = 1.3110e-005
|
||||
Excess meq Cl in DL = -1.8044e-006
|
||||
Surface charge = -1.4923e-005
|
||||
Total Ca in/on organic matter = 1.2274e-006 CEC on OM = 4.4072e+000 %.
|
||||
|
||||
ug Cd/L = 4.5685e+001 ug Cd/g = 5.4675e+001 Kd (L/kg) = 1.1968e+003 ug Cd/g in DL = 3.4597e-001
|
||||
Excess meq Ca in DL = 1.3092e-005
|
||||
Excess meq Cl in DL = -1.8037e-006
|
||||
Surface charge = -1.4904e-005
|
||||
Total Ca in/on organic matter = 1.2226e-006 CEC on OM = 4.3901e+000 %.
|
||||
|
||||
ug Cd/L = 5.1885e+001 ug Cd/g = 5.9563e+001 Kd (L/kg) = 1.1480e+003 ug Cd/g in DL = 3.9247e-001
|
||||
Excess meq Ca in DL = 1.3073e-005
|
||||
Excess meq Cl in DL = -1.8030e-006
|
||||
Surface charge = -1.4886e-005
|
||||
Total Ca in/on organic matter = 1.2181e-006 CEC on OM = 4.3737e+000 %.
|
||||
|
||||
ug Cd/L = 5.8272e+001 ug Cd/g = 6.4259e+001 Kd (L/kg) = 1.1027e+003 ug Cd/g in DL = 4.4029e-001
|
||||
Excess meq Ca in DL = 1.3055e-005
|
||||
Excess meq Cl in DL = -1.8023e-006
|
||||
Surface charge = -1.4867e-005
|
||||
Total Ca in/on organic matter = 1.2137e-006 CEC on OM = 4.3580e+000 %.
|
||||
|
||||
ug Cd/L = 6.4836e+001 ug Cd/g = 6.8775e+001 Kd (L/kg) = 1.0608e+003 ug Cd/g in DL = 4.8933e-001
|
||||
Excess meq Ca in DL = 1.3036e-005
|
||||
Excess meq Cl in DL = -1.8016e-006
|
||||
Surface charge = -1.4849e-005
|
||||
Total Ca in/on organic matter = 1.2095e-006 CEC on OM = 4.3429e+000 %.
|
||||
|
||||
ug Cd/L = 7.1564e+001 ug Cd/g = 7.3122e+001 Kd (L/kg) = 1.0218e+003 ug Cd/g in DL = 5.3950e-001
|
||||
Excess meq Ca in DL = 1.3018e-005
|
||||
Excess meq Cl in DL = -1.8009e-006
|
||||
Surface charge = -1.4830e-005
|
||||
Total Ca in/on organic matter = 1.2055e-006 CEC on OM = 4.3284e+000 %.
|
||||
|
||||
ug Cd/L = 7.8445e+001 ug Cd/g = 7.7312e+001 Kd (L/kg) = 9.8555e+002 ug Cd/g in DL = 5.9071e-001
|
||||
Excess meq Ca in DL = 1.3000e-005
|
||||
Excess meq Cl in DL = -1.8003e-006
|
||||
Surface charge = -1.4812e-005
|
||||
Total Ca in/on organic matter = 1.2016e-006 CEC on OM = 4.3145e+000 %.
|
||||
|
||||
ug Cd/L = 8.5470e+001 ug Cd/g = 8.1355e+001 Kd (L/kg) = 9.5185e+002 ug Cd/g in DL = 6.4289e-001
|
||||
Excess meq Ca in DL = 1.2981e-005
|
||||
Excess meq Cl in DL = -1.7996e-006
|
||||
Surface charge = -1.4794e-005
|
||||
Total Ca in/on organic matter = 1.1979e-006 CEC on OM = 4.3011e+000 %.
|
||||
|
||||
ug Cd/L = 9.2628e+001 ug Cd/g = 8.5262e+001 Kd (L/kg) = 9.2047e+002 ug Cd/g in DL = 6.9595e-001
|
||||
Excess meq Ca in DL = 1.2963e-005
|
||||
Excess meq Cl in DL = -1.7989e-006
|
||||
Surface charge = -1.4776e-005
|
||||
Total Ca in/on organic matter = 1.1943e-006 CEC on OM = 4.2882e+000 %.
|
||||
|
||||
ug Cd/L = 9.9910e+001 ug Cd/g = 8.9041e+001 Kd (L/kg) = 8.9121e+002 ug Cd/g in DL = 7.4983e-001
|
||||
Excess meq Ca in DL = 1.2945e-005
|
||||
Excess meq Cl in DL = -1.7982e-006
|
||||
Surface charge = -1.4758e-005
|
||||
Total Ca in/on organic matter = 1.1908e-006 CEC on OM = 4.2758e+000 %.
|
||||
|
||||
ug Cd/L = 1.0731e+002 ug Cd/g = 9.2702e+001 Kd (L/kg) = 8.6389e+002 ug Cd/g in DL = 8.0447e-001
|
||||
Excess meq Ca in DL = 1.2927e-005
|
||||
Excess meq Cl in DL = -1.7975e-006
|
||||
Surface charge = -1.4740e-005
|
||||
Total Ca in/on organic matter = 1.1875e-006 CEC on OM = 4.2637e+000 %.
|
||||
|
||||
ug Cd/L = 1.1481e+002 ug Cd/g = 9.6253e+001 Kd (L/kg) = 8.3833e+002 ug Cd/g in DL = 8.5979e-001
|
||||
Excess meq Ca in DL = 1.2909e-005
|
||||
Excess meq Cl in DL = -1.7969e-006
|
||||
Surface charge = -1.4722e-005
|
||||
Total Ca in/on organic matter = 1.1842e-006 CEC on OM = 4.2521e+000 %.
|
||||
|
||||
ug Cd/L = 1.2242e+002 ug Cd/g = 9.9700e+001 Kd (L/kg) = 8.1440e+002 ug Cd/g in DL = 9.1576e-001
|
||||
Excess meq Ca in DL = 1.2892e-005
|
||||
Excess meq Cl in DL = -1.7962e-006
|
||||
Surface charge = -1.4704e-005
|
||||
Total Ca in/on organic matter = 1.1811e-006 CEC on OM = 4.2408e+000 %.
|
||||
13
ex2
13
ex2
@ -10,6 +10,17 @@ REACTION_TEMPERATURE 1
|
||||
25.0 75.0 in 51 steps
|
||||
SELECTED_OUTPUT
|
||||
-file ex2.sel
|
||||
-temperature
|
||||
-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
|
||||
|
||||
102
ex2.sel
102
ex2.sel
@ -1,53 +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 7.06676 10.6858 25.000 -0.2197 0.0000
|
||||
1 react 1 -99 0 2 7.05329 10.6167 26.000 -0.2157 0.0000
|
||||
1 react 1 -99 0 3 7.03993 10.5472 27.000 -0.2115 0.0000
|
||||
1 react 1 -99 0 4 7.02667 10.4794 28.000 -0.2071 0.0000
|
||||
1 react 1 -99 0 5 7.01353 10.4117 29.000 -0.2025 -0.0000
|
||||
1 react 1 -99 0 6 7.00051 10.3533 30.000 -0.1977 0.0000
|
||||
1 react 1 -99 0 7 6.9876 10.2767 31.000 -0.1928 0.0000
|
||||
1 react 1 -99 0 8 6.97482 10.2106 32.000 -0.1877 -0.0000
|
||||
1 react 1 -99 0 9 6.96217 10.1506 33.000 -0.1824 0.0000
|
||||
1 react 1 -99 0 10 6.94965 10.0794 34.000 -0.1769 0.0000
|
||||
1 react 1 -99 0 11 6.93726 10.0126 35.000 -0.1713 -0.0000
|
||||
1 react 1 -99 0 12 6.925 9.94892 36.000 -0.1655 -0.0000
|
||||
1 react 1 -99 0 13 6.91288 9.88309 37.000 -0.1595 -0.0000
|
||||
1 react 1 -99 0 14 6.90089 9.81981 38.000 -0.1533 -0.0000
|
||||
1 react 1 -99 0 15 6.88905 9.76882 39.000 -0.1470 0.0000
|
||||
1 react 1 -99 0 16 6.87734 9.69217 40.000 -0.1406 0.0000
|
||||
1 react 1 -99 0 17 6.86578 9.62821 41.000 -0.1340 -0.0000
|
||||
1 react 1 -99 0 18 6.85435 9.56599 42.000 -0.1272 -0.0000
|
||||
1 react 1 -99 0 19 6.84307 9.50402 43.000 -0.1203 0.0000
|
||||
1 react 1 -99 0 20 6.83193 9.44218 44.000 -0.1132 0.0000
|
||||
1 react 1 -99 0 21 6.82093 9.37811 45.000 -0.1060 0.0000
|
||||
1 react 1 -99 0 22 6.81008 9.31601 46.000 -0.0986 0.0000
|
||||
1 react 1 -99 0 23 6.79936 9.25508 47.000 -0.0911 -0.0000
|
||||
1 react 1 -99 0 24 6.78879 9.19389 48.000 -0.0835 0.0000
|
||||
1 react 1 -99 0 25 6.77836 9.1336 49.000 -0.0757 0.0000
|
||||
1 react 1 -99 0 26 6.76807 9.07108 50.000 -0.0678 -0.0000
|
||||
1 react 1 -99 0 27 6.75793 9.01079 51.000 -0.0597 -0.0000
|
||||
1 react 1 -99 0 28 6.74792 8.95305 52.000 -0.0515 0.0000
|
||||
1 react 1 -99 0 29 6.73806 8.89279 53.000 -0.0432 -0.0000
|
||||
1 react 1 -99 0 30 6.72833 8.83192 54.000 -0.0347 0.0000
|
||||
1 react 1 -99 0 31 6.71874 8.77263 55.000 -0.0261 0.0000
|
||||
1 react 1 -99 0 32 6.7093 8.71757 56.000 -0.0174 0.0000
|
||||
1 react 1 -99 0 33 6.69999 8.70405 57.000 -0.0085 -0.0000
|
||||
1 react 1 -99 0 34 6.69076 8.58975 58.000 0.0000 -0.0004
|
||||
1 react 1 -99 0 35 6.68054 8.5322 59.000 0.0000 -0.0095
|
||||
1 react 1 -99 0 36 6.67043 8.47682 60.000 0.0000 -0.0187
|
||||
1 react 1 -99 0 37 6.66041 8.42234 61.000 0.0000 -0.0280
|
||||
1 react 1 -99 0 38 6.65049 8.36438 62.000 0.0000 -0.0375
|
||||
1 react 1 -99 0 39 6.64066 8.35744 63.000 0.0000 -0.0471
|
||||
1 react 1 -99 0 40 6.63093 8.254 64.000 0.0000 -0.0567
|
||||
1 react 1 -99 0 41 6.62129 8.20879 65.000 0.0000 -0.0665
|
||||
1 react 1 -99 0 42 6.61175 8.19253 66.000 0.0000 -0.0764
|
||||
1 react 1 -99 0 43 6.6023 8.09257 67.000 0.0000 -0.0864
|
||||
1 react 1 -99 0 44 6.59294 8.03756 68.000 0.0000 -0.0966
|
||||
1 react 1 -99 0 45 6.58367 7.98331 69.000 0.0000 -0.1068
|
||||
1 react 1 -99 0 46 6.57449 7.93069 70.000 0.0000 -0.1171
|
||||
1 react 1 -99 0 47 6.5654 7.87687 71.000 0.0000 -0.1276
|
||||
1 react 1 -99 0 48 6.55641 7.82424 72.000 0.0000 -0.1381
|
||||
1 react 1 -99 0 49 6.5475 7.76874 73.000 0.0000 -0.1488
|
||||
1 react 1 -99 0 50 6.53867 7.71721 74.000 0.0000 -0.1595
|
||||
1 react 1 -99 0 51 6.52994 7.66605 75.000 0.0000 -0.1704
|
||||
1 react 1 -99 0 1 7.06676 10.685 25.000 -0.2197 0.0000
|
||||
1 react 1 -99 0 2 7.05329 10.6165 26.000 -0.2157 0.0000
|
||||
1 react 1 -99 0 3 7.03993 10.5481 27.000 -0.2115 0.0000
|
||||
1 react 1 -99 0 4 7.02667 10.4786 28.000 -0.2071 0.0000
|
||||
1 react 1 -99 0 5 7.01353 10.4112 29.000 -0.2025 0.0000
|
||||
1 react 1 -99 0 6 7.00051 10.3447 30.000 -0.1977 0.0000
|
||||
1 react 1 -99 0 7 6.9876 10.278 31.000 -0.1928 0.0000
|
||||
1 react 1 -99 0 8 6.97482 10.2111 32.000 -0.1877 0.0000
|
||||
1 react 1 -99 0 9 6.96217 10.144 33.000 -0.1824 0.0000
|
||||
1 react 1 -99 0 10 6.94965 10.0778 34.000 -0.1769 0.0000
|
||||
1 react 1 -99 0 11 6.93726 10.013 35.000 -0.1713 0.0000
|
||||
1 react 1 -99 0 12 6.925 9.94838 36.000 -0.1655 0.0000
|
||||
1 react 1 -99 0 13 6.91288 9.88322 37.000 -0.1595 0.0000
|
||||
1 react 1 -99 0 14 6.90089 9.81904 38.000 -0.1533 0.0000
|
||||
1 react 1 -99 0 15 6.88905 9.75576 39.000 -0.1470 0.0000
|
||||
1 react 1 -99 0 16 6.87734 9.69402 40.000 -0.1406 0.0000
|
||||
1 react 1 -99 0 17 6.86578 9.63016 41.000 -0.1340 0.0000
|
||||
1 react 1 -99 0 18 6.85435 9.56453 42.000 -0.1272 0.0000
|
||||
1 react 1 -99 0 19 6.84307 9.50311 43.000 -0.1203 0.0000
|
||||
1 react 1 -99 0 20 6.83193 9.4401 44.000 -0.1132 0.0000
|
||||
1 react 1 -99 0 21 6.82093 9.37752 45.000 -0.1060 0.0000
|
||||
1 react 1 -99 0 22 6.81008 9.31656 46.000 -0.0986 0.0000
|
||||
1 react 1 -99 0 23 6.79936 9.25693 47.000 -0.0911 0.0000
|
||||
1 react 1 -99 0 24 6.78879 9.19396 48.000 -0.0835 0.0000
|
||||
1 react 1 -99 0 25 6.77836 9.14114 49.000 -0.0757 0.0000
|
||||
1 react 1 -99 0 26 6.76807 8.98281 50.000 -0.0678 0.0000
|
||||
1 react 1 -99 0 27 6.75793 9.05938 51.000 -0.0597 0.0000
|
||||
1 react 1 -99 0 28 6.74792 8.95351 52.000 -0.0515 0.0000
|
||||
1 react 1 -99 0 29 6.73806 8.89285 53.000 -0.0432 0.0000
|
||||
1 react 1 -99 0 30 6.72833 8.83349 54.000 -0.0347 0.0000
|
||||
1 react 1 -99 0 31 6.71874 8.77459 55.000 -0.0261 0.0000
|
||||
1 react 1 -99 0 32 6.7093 8.71629 56.000 -0.0174 0.0000
|
||||
1 react 1 -99 0 33 6.69999 8.6575 57.000 -0.0085 0.0000
|
||||
1 react 1 -99 0 34 6.69076 8.63801 58.000 0.0000 -0.0004
|
||||
1 react 1 -99 0 35 6.68054 8.53344 59.000 0.0000 -0.0095
|
||||
1 react 1 -99 0 36 6.67043 8.52512 60.000 0.0000 -0.0187
|
||||
1 react 1 -99 0 37 6.66041 8.42249 61.000 0.0000 -0.0280
|
||||
1 react 1 -99 0 38 6.65049 8.36439 62.000 0.0000 -0.0375
|
||||
1 react 1 -99 0 39 6.64066 8.32984 63.000 0.0000 -0.0471
|
||||
1 react 1 -99 0 40 6.63093 8.25431 64.000 0.0000 -0.0567
|
||||
1 react 1 -99 0 41 6.62129 8.19861 65.000 0.0000 -0.0665
|
||||
1 react 1 -99 0 42 6.61175 8.14458 66.000 0.0000 -0.0764
|
||||
1 react 1 -99 0 43 6.6023 8.09148 67.000 0.0000 -0.0864
|
||||
1 react 1 -99 0 44 6.59294 8.03889 68.000 0.0000 -0.0966
|
||||
1 react 1 -99 0 45 6.58367 7.98353 69.000 0.0000 -0.1068
|
||||
1 react 1 -99 0 46 6.57449 7.9304 70.000 0.0000 -0.1171
|
||||
1 react 1 -99 0 47 6.5654 7.87873 71.000 0.0000 -0.1276
|
||||
1 react 1 -99 0 48 6.55641 7.82401 72.000 0.0000 -0.1381
|
||||
1 react 1 -99 0 49 6.5475 7.81767 73.000 0.0000 -0.1488
|
||||
1 react 1 -99 0 50 6.53867 7.76571 74.000 0.0000 -0.1595
|
||||
1 react 1 -99 0 51 6.52994 7.66429 75.000 0.0000 -0.1704
|
||||
|
||||
8
ex20-c13.dat
Normal file
8
ex20-c13.dat
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
ex20-c14.dat
Normal file
8
ex20-c14.dat
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
ex20a
Normal file
36
ex20a
Normal file
@ -0,0 +1,36 @@
|
||||
DATABASE ../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
|
||||
453
ex20a.out
Normal file
453
ex20a.out
Normal file
@ -0,0 +1,453 @@
|
||||
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.
|
||||
------------------------------------
|
||||
|
||||
DATABASE ../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
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Example 20a.--Calculate carbonate solid solution
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 1.
|
||||
|
||||
-----------------------------------Isotopes------------------------------------
|
||||
|
||||
Isotope Molality Moles Ratio Units
|
||||
|
||||
H 1.10997e+002 1.10997e+002
|
||||
D 1.72889e-002 1.72889e-002 0.00000e+000 permil
|
||||
T 0.00000e+000 0.00000e+000 0.00000e+000 TU
|
||||
|
||||
C 1.97789e-003 1.97789e-003
|
||||
[13C] 2.21132e-005 2.21132e-005 0.00000e+000 permil
|
||||
[14C] 0.00000e+000 0.00000e+000 0.00000e+000 pmc
|
||||
|
||||
O 5.54011e+001 5.54011e+001
|
||||
[18O] 1.11090e-001 1.11090e-001 0.00000e+000 permil
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 2.000e-003 2.000e-003
|
||||
Ca 3.089e-004 3.089e-004 Equilibrium with Calcite
|
||||
Na 1.380e-003 1.380e-003 Charge balance
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.200
|
||||
pe = 4.000
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 2.294e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 1.998e-003
|
||||
Total CO2 (mol/kg) = 2.000e-003
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = 1.660e-013
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 8
|
||||
Total H = 1.109971e+002
|
||||
Total O = 5.540110e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.673e-006 1.586e-006 -5.776 -5.800 -0.023
|
||||
H3O+ 6.628e-009 6.310e-009 -8.179 -8.200 -0.021
|
||||
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
|
||||
C(-4) 0.000e+000
|
||||
CH4 0.000e+000 0.000e+000 -77.792 -77.792 0.000
|
||||
C(4) 2.000e-003
|
||||
HCO3- 1.944e-003 1.844e-003 -2.711 -2.734 -0.023
|
||||
CO2 2.615e-005 2.616e-005 -4.583 -4.582 0.000
|
||||
CO3-2 1.693e-005 1.371e-005 -4.771 -4.863 -0.092
|
||||
CaHCO3+ 5.989e-006 5.687e-006 -5.223 -5.245 -0.022
|
||||
CaCO3 5.562e-006 5.565e-006 -5.255 -5.255 0.000
|
||||
NaHCO3 1.356e-006 1.356e-006 -5.868 -5.868 0.000
|
||||
NaCO3- 3.520e-007 3.339e-007 -6.453 -6.476 -0.023
|
||||
Ca 3.089e-004
|
||||
Ca+2 2.974e-004 2.417e-004 -3.527 -3.617 -0.090
|
||||
CaHCO3+ 5.989e-006 5.687e-006 -5.223 -5.245 -0.022
|
||||
CaCO3 5.562e-006 5.565e-006 -5.255 -5.255 0.000
|
||||
H(0) 5.634e-028
|
||||
H2 2.817e-028 2.819e-028 -27.550 -27.550 0.000
|
||||
Na 1.380e-003
|
||||
Na+ 1.379e-003 1.308e-003 -2.861 -2.883 -0.023
|
||||
NaHCO3 1.356e-006 1.356e-006 -5.868 -5.868 0.000
|
||||
NaCO3- 3.520e-007 3.339e-007 -6.453 -6.476 -0.023
|
||||
O(0) 1.049e-037
|
||||
O2 5.243e-038 5.246e-038 -37.280 -37.280 0.000
|
||||
|
||||
------------------------------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
|
||||
|
||||
|
||||
------------------
|
||||
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-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
|
||||
|
||||
--------------------------------Solid solutions--------------------------------
|
||||
|
||||
|
||||
Solid solution Component Moles Delta moles Mole fract
|
||||
|
||||
Calcite 2.54e-007
|
||||
Calcite 2.49e-007 2.49e-007 9.83e-001
|
||||
CaCO2[18O](s) 1.54e-009 1.54e-009 6.08e-003
|
||||
CaCO[18O]2(s) 3.18e-012 3.18e-012 1.25e-005
|
||||
CaC[18O]3(s) 2.19e-015 2.19e-015 8.63e-009
|
||||
Ca[13C]O3(s) 2.79e-009 2.79e-009 1.10e-002
|
||||
Ca[13C]O2[18O](s) 1.73e-011 1.73e-011 6.81e-005
|
||||
Ca[13C]O[18O]2(s) 3.56e-014 3.56e-014 1.41e-007
|
||||
Ca[13C][18O]3(s) 2.45e-017 2.45e-017 9.67e-011
|
||||
|
||||
--------------------------------Isotope Ratios---------------------------------
|
||||
|
||||
Isotope Ratio Ratio Input Units
|
||||
|
||||
R(D) 1.55760e-004 4.4409e-013 permil
|
||||
R(18O) 2.00520e-003 -3.9446e-007 permil
|
||||
R(13C) 1.11802e-002 -0.00026756 permil
|
||||
R(D) H2O(l) 1.55760e-004 1.138e-005 permil
|
||||
R(18O) H2O(l) 2.00520e-003 -3.9135e-005 permil
|
||||
R(D) OH- 3.70888e-005 -761.88 permil
|
||||
R(18O) OH- 1.93086e-003 -37.072 permil
|
||||
R(D) H3O+ 1.62250e-004 41.665 permil
|
||||
R(18O) H3O+ 2.05157e-003 23.123 permil
|
||||
R(D) H2(aq) 1.55760e-004 1.138e-005 permil
|
||||
R(13C) CO2(aq) 1.10852e-002 -8.4965 permil
|
||||
R(18O) CO2(aq) 2.08959e-003 42.084 permil
|
||||
R(D) HCO3- 1.55760e-004 1.1382e-005 permil
|
||||
R(18O) HCO3- 2.00520e-003 -3.9135e-005 permil
|
||||
R(13C) HCO3- 1.11816e-002 0.12943 permil
|
||||
R(18O) CO3-2 2.00520e-003 -3.9137e-005 permil
|
||||
R(13C) CO3-2 1.11656e-002 -1.3058 permil
|
||||
R(D) CH4(aq) 1.55760e-004 1.138e-005 permil
|
||||
R(13C) CH4(aq) 1.10852e-002 -8.4965 permil
|
||||
R(18O) Calcite 2.06293e-003 28.79 permil
|
||||
R(13C) Calcite 1.12038e-002 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 4.4409e-013 0
|
||||
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
|
||||
Alpha D HCO3-/H2O(l) 1 2.258e-009 0
|
||||
Alpha 18O HCO3-/H2O(l) 1 3.1086e-012 0
|
||||
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
|
||||
Alpha 18O CO3-2/H2O(l) 1 -1.551e-009 0
|
||||
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
|
||||
Alpha D CH4(aq)/H2O(l) 1 3.7081e-011 0
|
||||
Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-011 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
|
||||
|
||||
[13C] 2.218e-005 2.211e-005
|
||||
[18O] 1.114e-001 1.111e-001
|
||||
C 1.984e-003 1.978e-003
|
||||
Ca 3.097e-004 3.087e-004
|
||||
D 1.734e-002 1.729e-002
|
||||
Na 1.385e-003 1.380e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.199 Charge balance
|
||||
pe = -2.896 Adjusted to redox equilibrium
|
||||
Activity of water = 0.998
|
||||
Ionic strength = 2.300e-003
|
||||
Mass of water (kg) = 9.968e-001
|
||||
Total alkalinity (eq/kg) = 2.004e-003
|
||||
Total CO2 (mol/kg) = 1.984e-003
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = 1.660e-013
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 33
|
||||
Total H = 1.109971e+002
|
||||
Total O = 5.540110e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.661e-006 1.575e-006 -5.780 -5.803 -0.023
|
||||
H3O+ 6.648e-009 6.328e-009 -8.177 -8.199 -0.021
|
||||
H2O 5.556e+001 9.977e-001 1.745 -0.001 0.000
|
||||
C(-4) 2.475e-023
|
||||
CH4 2.474e-023 2.475e-023 -22.607 -22.606 0.000
|
||||
CH3D 1.541e-026 1.542e-026 -25.812 -25.812 0.000
|
||||
C(4) 1.984e-003
|
||||
HCO3- 1.916e-003 1.818e-003 -2.718 -2.741 -0.023
|
||||
CO2 2.597e-005 2.598e-005 -4.586 -4.585 0.000
|
||||
CO3-2 1.661e-005 1.344e-005 -4.780 -4.872 -0.092
|
||||
CaHCO3+ 5.916e-006 5.618e-006 -5.228 -5.250 -0.023
|
||||
CaCO3 5.466e-006 5.469e-006 -5.262 -5.262 0.000
|
||||
HCO[18O]O- 3.842e-006 3.645e-006 -5.415 -5.438 -0.023
|
||||
HC[18O]O2- 3.842e-006 3.645e-006 -5.415 -5.438 -0.023
|
||||
HCO2[18O]- 3.842e-006 3.645e-006 -5.415 -5.438 -0.023
|
||||
NaHCO3 1.341e-006 1.341e-006 -5.873 -5.872 0.000
|
||||
NaCO3- 3.463e-007 3.285e-007 -6.460 -6.483 -0.023
|
||||
DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023
|
||||
CO[18O] 1.085e-007 1.086e-007 -6.964 -6.964 0.000
|
||||
CO2[18O]-2 9.991e-008 8.087e-008 -7.000 -7.092 -0.092
|
||||
CaCO2[18O] 3.288e-008 3.290e-008 -7.483 -7.483 0.000
|
||||
CaHCO2[18O]+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023
|
||||
CaHC[18O]O2+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023
|
||||
CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023
|
||||
HCO[18O]2- 7.705e-009 7.308e-009 -8.113 -8.136 -0.023
|
||||
HC[18O]2O- 7.705e-009 7.308e-009 -8.113 -8.136 -0.023
|
||||
HC[18O]O[18O]- 7.705e-009 7.308e-009 -8.113 -8.136 -0.023
|
||||
NaHC[18O]O2 2.688e-009 2.690e-009 -8.571 -8.570 0.000
|
||||
NaHCO2[18O] 2.688e-009 2.690e-009 -8.571 -8.570 0.000
|
||||
NaHCO[18O]O 2.688e-009 2.690e-009 -8.571 -8.570 0.000
|
||||
NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023
|
||||
Ca 3.097e-004
|
||||
Ca+2 2.981e-004 2.422e-004 -3.526 -3.616 -0.090
|
||||
CaHCO3+ 5.916e-006 5.618e-006 -5.228 -5.250 -0.023
|
||||
CaCO3 5.466e-006 5.469e-006 -5.262 -5.262 0.000
|
||||
CaH[13C]O3+ 6.616e-008 6.281e-008 -7.179 -7.202 -0.023
|
||||
Ca[13C]O3 6.104e-008 6.107e-008 -7.214 -7.214 0.000
|
||||
CaCO2[18O] 3.288e-008 3.290e-008 -7.483 -7.483 0.000
|
||||
CaHCO2[18O]+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023
|
||||
CaHC[18O]O2+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023
|
||||
CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023
|
||||
CaDCO3+ 9.216e-010 8.750e-010 -9.035 -9.058 -0.023
|
||||
Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000
|
||||
D(0) 5.495e-018
|
||||
HD 5.494e-018 5.497e-018 -17.260 -17.260 0.000
|
||||
D2 4.279e-022 4.281e-022 -21.369 -21.368 0.000
|
||||
D(1) 1.734e-002
|
||||
HDO 1.731e-002 3.108e-004 -1.762 -3.507 -1.746
|
||||
HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746
|
||||
D2O 1.348e-006 2.421e-008 -5.870 -7.616 -1.746
|
||||
DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023
|
||||
H(0) 3.529e-014
|
||||
H2 1.764e-014 1.765e-014 -13.754 -13.753 0.000
|
||||
HD 5.494e-018 5.497e-018 -17.260 -17.260 0.000
|
||||
Na 1.385e-003
|
||||
Na+ 1.383e-003 1.312e-003 -2.859 -2.882 -0.023
|
||||
NaHCO3 1.341e-006 1.341e-006 -5.873 -5.872 0.000
|
||||
NaCO3- 3.463e-007 3.285e-007 -6.460 -6.483 -0.023
|
||||
NaH[13C]O3 1.499e-008 1.500e-008 -7.824 -7.824 0.000
|
||||
Na[13C]O3- 3.867e-009 3.668e-009 -8.413 -8.436 -0.023
|
||||
NaHCO[18O]O 2.688e-009 2.690e-009 -8.571 -8.570 0.000
|
||||
NaHC[18O]O2 2.688e-009 2.690e-009 -8.571 -8.570 0.000
|
||||
NaHCO2[18O] 2.688e-009 2.690e-009 -8.571 -8.570 0.000
|
||||
NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023
|
||||
O(0) 0.000e+000
|
||||
O2 0.000e+000 0.000e+000 -64.875 -64.875 0.000
|
||||
O[18O] 0.000e+000 0.000e+000 -67.272 -67.272 0.000
|
||||
[13C](-4) 2.744e-025
|
||||
[13C]H4 2.742e-025 2.743e-025 -24.562 -24.562 0.000
|
||||
[13C]H3D 1.708e-028 1.709e-028 -27.767 -27.767 0.000
|
||||
[13C](4) 2.218e-005
|
||||
H[13C]O3- 2.143e-005 2.032e-005 -4.669 -4.692 -0.023
|
||||
[13C]O2 2.879e-007 2.880e-007 -6.541 -6.541 0.000
|
||||
[13C]O3-2 1.854e-007 1.501e-007 -6.732 -6.824 -0.092
|
||||
CaH[13C]O3+ 6.616e-008 6.281e-008 -7.179 -7.202 -0.023
|
||||
Ca[13C]O3 6.104e-008 6.107e-008 -7.214 -7.214 0.000
|
||||
H[13C]O2[18O]- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023
|
||||
H[13C][18O]O2- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023
|
||||
H[13C]O[18O]O- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023
|
||||
NaH[13C]O3 1.499e-008 1.500e-008 -7.824 -7.824 0.000
|
||||
Na[13C]O3- 3.867e-009 3.668e-009 -8.413 -8.436 -0.023
|
||||
D[13C]O3- 3.337e-009 3.166e-009 -8.477 -8.500 -0.023
|
||||
[13C]O[18O] 1.203e-009 1.204e-009 -8.920 -8.919 0.000
|
||||
[13C]O2[18O]-2 1.116e-009 9.029e-010 -8.953 -9.044 -0.092
|
||||
Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000
|
||||
CaH[13C][18O]O2+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023
|
||||
CaH[13C]O[18O]O+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023
|
||||
CaH[13C]O2[18O]+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023
|
||||
H[13C][18O]2O- 8.615e-011 8.172e-011 -10.065 -10.088 -0.023
|
||||
H[13C][18O]O[18O]- 8.615e-011 8.172e-011 -10.065 -10.088 -0.023
|
||||
H[13C]O[18O]2- 8.615e-011 8.172e-011 -10.065 -10.088 -0.023
|
||||
NaH[13C]O2[18O] 3.006e-011 3.008e-011 -10.522 -10.522 0.000
|
||||
NaH[13C]O[18O]O 3.006e-011 3.008e-011 -10.522 -10.522 0.000
|
||||
NaH[13C][18O]O2 3.006e-011 3.008e-011 -10.522 -10.522 0.000
|
||||
Na[13C]O2[18O]- 2.326e-011 2.207e-011 -10.633 -10.656 -0.023
|
||||
[18O](-2) 1.114e-001
|
||||
H2[18O] 1.114e-001 2.001e-003 -0.953 -2.699 -1.746
|
||||
HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746
|
||||
HCO2[18O]- 3.842e-006 3.645e-006 -5.415 -5.438 -0.023
|
||||
HC[18O]O2- 3.842e-006 3.645e-006 -5.415 -5.438 -0.023
|
||||
HCO[18O]O- 3.842e-006 3.645e-006 -5.415 -5.438 -0.023
|
||||
[18O](0) 0.000e+000
|
||||
O[18O] 0.000e+000 0.000e+000 -67.272 -67.272 0.000
|
||||
[18O]2 0.000e+000 0.000e+000 -70.271 -70.271 0.000
|
||||
|
||||
------------------------------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) -36.93 -39.79 -2.86 [13C]D4
|
||||
[13C]H2D2(g) -28.54 -32.18 -3.64 [13C]H2D2
|
||||
[13C]H3D(g) -24.91 -28.37 -3.46 [13C]H3D
|
||||
[13C]H4(g) -21.70 -24.56 -2.86 [13C]H4
|
||||
[13C]HD3(g) -32.52 -35.98 -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) -67.98 -70.27 -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) -34.98 -37.84 -2.86 CD4
|
||||
CH2D2(g) -26.58 -30.22 -3.64 CH2D2
|
||||
CH3D(g) -22.95 -26.41 -3.46 CH3D
|
||||
CH4(g) -19.75 -22.61 -2.86 CH4
|
||||
CHD3(g) -30.57 -34.03 -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) -18.22 -21.37 -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) -10.60 -13.75 -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) -14.11 -17.56 -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) -61.98 -64.88 -2.89 O2
|
||||
O[18O](g) -64.68 -67.57 -2.89 O[18O]
|
||||
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 4.
|
||||
------------------------------------
|
||||
|
||||
-----------
|
||||
End of run.
|
||||
-----------
|
||||
|
||||
158
ex20b
Normal file
158
ex20b
Normal file
@ -0,0 +1,158 @@
|
||||
DATABASE ../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, 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, MOLES" "PERMIL"
|
||||
-axis_scale x_axis 0 0.05 a a
|
||||
-axis_scale y_axis -25 5.0 a a
|
||||
-plot_csv ex20-c13.dat
|
||||
-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, MOLES" "PERCENT MODERN CARBON"
|
||||
-axis_scale x_axis 0 0.05 a a
|
||||
-axis_scale y_axis 0 100 a a
|
||||
-plot_csv ex20-c14.dat
|
||||
-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
|
||||
|
||||
|
||||
337
ex21_radial
Normal file
337
ex21_radial
Normal file
@ -0,0 +1,337 @@
|
||||
TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201
|
||||
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
|
||||
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
|
||||
|
||||
KNOBS; -iter 2000; -pe_step 5; -step 10; -diag true; -conv 1e-7
|
||||
|
||||
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-3; -water 0.2 # 1.14e-6 mM in the xpt
|
||||
# Cl_tr 2.505e-2; -water 0.502
|
||||
# Cs 1; Na_tr 1.87e-4; -water 1.02 # 1.87e-7 mM Na in the expt
|
||||
SELECTED_OUTPUT
|
||||
-file radial; -reset false
|
||||
USER_PUNCH
|
||||
# Define symbols and pi...
|
||||
1 nl$ = EOL$ # newline
|
||||
2 x$ = CHR$(35) # cross '#'
|
||||
3 sc$ = CHR$(59) # semicolon ';'
|
||||
4 pi = 2 * ARCTAN(1e10) # 3.14159...
|
||||
|
||||
# Define experimental parameters...
|
||||
10 height = 0.052 # length of the clay cylinder / m
|
||||
20 r_int = 6.58e-3 # inner radius of clay cylinder / m
|
||||
30 r_ext = 25.4e-3 # outer radius
|
||||
40 thickn_filter1 = 1.8e-3 # tracer-in filter thickness / m
|
||||
50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m
|
||||
60 por_filter1 = 0.418 # porosity
|
||||
70 por_filter2 = 0.367
|
||||
80 G_filter1 = 4.18 # geometrical factor. (for filters, por / G = 10)
|
||||
90 G_filter2 = 3.67
|
||||
100 V_end = 0.2 # volume of the tracer-out solution / L
|
||||
110 thickn_clay = r_ext - r_int # clay thickness / m
|
||||
120 por_clay = 0.159
|
||||
130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L)
|
||||
140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater)
|
||||
150 A_por = 37e3 * rho_b_eps # pore surface area / (m2/L porewater)
|
||||
|
||||
160 DIM tracer$(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)...
|
||||
230 DATA '1e-15', '1e-11', '1e-15', '1e-9'
|
||||
240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4)
|
||||
# scale y2-axis (mass)...
|
||||
260 DATA '1e-11', '1e-7', '1e-11', '1e-4'
|
||||
270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4)
|
||||
# scale max of the profile y axes...
|
||||
280 DATA 1.2e-6, 2.5e-5, 2e-7, 1.3e-4
|
||||
290 READ profile_y1(1), profile_y1(2), profile_y1(3), profile_y1(4)
|
||||
300 DATA 1.2e-6, 2.5e-5, 6e-7, 3e-2
|
||||
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 = 750 # 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$ + ' 0.04 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_csv_file ' + tracer$(tracer + i) + '_rad.csv'
|
||||
2220 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24)))
|
||||
2230 punch nl$ + ' -axis_titles "TIME, IN DAYS" "FLUX, IN ' + scale_y1$(tracer + i) + ' MOL/M2/S" "ACCUMULATED MASS, IN ' + scale_y2$(tracer + i) + ' MOL"'
|
||||
2240 punch nl$ + ' -plot_concentration_vs time'
|
||||
2250 punch nl$ + ' 10 days = total_time / (3600 * 24)'
|
||||
2260 punch nl$ + ' 20 IF INSTR("' + tracer$(tracer + i) + '", "C") THEN mm = 1 ELSE mm = 1e-3'
|
||||
2270 punch nl$ + ' 30 s1 = ' + STR$(1 / val(scale_y1$(tracer + i))) + ' * mm'
|
||||
2280 punch nl$ + ' 40 s2 = ' + STR$(1 / val(scale_y2$(tracer + i))) + ' * mm'
|
||||
2290 punch nl$ + ' 50 a = equi("A_' + tracer$(tracer + i) + '") * s2'
|
||||
2300 punch nl$ + ' 60 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)'
|
||||
2310 punch nl$ + ' 70 dt = get(1)'
|
||||
2320 A = 2 * pi * r_ext * height
|
||||
2330 i$ = TRIM(STR$(2 + i))
|
||||
2340 punch nl$ + ' 80 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) * s1 / s2 / dt /' + STR$(A) +', color = Green, symbol = None'
|
||||
2350 punch nl$ + ' 90 put(a, ' + i$ + ')'
|
||||
2360 punch nl$ + ' 100 plot_xy days, equi("A_' + tracer$(tracer + i) + '") * s2, y_axis = 2, color = Red, symbol = None'
|
||||
2370 IF tracer < 3 THEN GOTO 2390
|
||||
2380 NEXT i
|
||||
2390 punch nl$ + '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_csv_file ' + tracer$(tracer) + '_prof.csv'
|
||||
3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3))
|
||||
3080 punch nl$ + ' -axis_scale y_axis 0 ' + TRIM(STR$(profile_y1(tracer)))
|
||||
3090 punch nl$ + ' -axis_scale sy_axis 0 ' + TRIM(STR$(profile_y2(tracer)))
|
||||
3100 punch nl$ + ' -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
|
||||
969
ex21_radial.out
Normal file
969
ex21_radial.out
Normal file
@ -0,0 +1,969 @@
|
||||
Input file: ../examples/ex21_radial
|
||||
Output file: ex21_radial.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 Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201
|
||||
SOLUTION_MASTER_SPECIES
|
||||
Hto Hto 0.0 20 20
|
||||
Na_tr Na_tr+ 0.0 22 22
|
||||
Cl_tr Cl_tr- 0.0 36 36
|
||||
Cs Cs+ 0.0 132.905 132.905
|
||||
SOLUTION_SPECIES
|
||||
Hto = Hto
|
||||
log_k 0
|
||||
gamma 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
|
||||
SURFACE_MASTER_SPECIES
|
||||
Su_fes Su_fes- # Frayed Edge Sites
|
||||
Su_ii Su_ii- # Type II sites of intermediate strength
|
||||
Su_ Su_- # Double layer, planar sites are modeled with EXCHANGE
|
||||
SURFACE_SPECIES
|
||||
Su_fes- = Su_fes-
|
||||
log_k 0
|
||||
Na+ + Su_fes- = NaSu_fes
|
||||
log_k 10
|
||||
Na_tr+ + Su_fes- = Na_trSu_fes
|
||||
log_k 10
|
||||
K+ + Su_fes- = KSu_fes
|
||||
log_k 12.4
|
||||
Cs+ + Su_fes- = CsSu_fes
|
||||
log_k 17.14
|
||||
Su_ii- = Su_ii-
|
||||
log_k 0
|
||||
Na+ + Su_ii- = NaSu_ii
|
||||
log_k 10
|
||||
Na_tr+ + Su_ii- = Na_trSu_ii
|
||||
log_k 10
|
||||
K+ + Su_ii- = KSu_ii
|
||||
log_k 12.1
|
||||
Cs+ + Su_ii- = CsSu_ii
|
||||
log_k 14.6
|
||||
Su_- = Su_-
|
||||
log_k 0
|
||||
EXCHANGE_SPECIES
|
||||
Na_tr+ + X- = Na_trX
|
||||
log_k 0.0
|
||||
gamma 4.0 0.075
|
||||
Cs+ + X- = CsX
|
||||
log_k 2.04
|
||||
gamma 3.5 0.015
|
||||
SOLUTION 0-2 column with only cell 1, two boundary solutions 0 and 2.
|
||||
Na 1
|
||||
Cl 1
|
||||
END
|
||||
-----
|
||||
TITLE
|
||||
-----
|
||||
|
||||
Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201
|
||||
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 0. column with only cell 1, two boundary solutions 0 and 2.
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
Cl 1.000e-003 1.000e-003
|
||||
Na 1.000e-003 1.000e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.000
|
||||
pe = 4.000
|
||||
Specific Conductance (uS/cm, 25 oC) = 123
|
||||
Density (g/cm3) = 0.99709
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.000e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 3.658e-010
|
||||
Total carbon (mol/kg) = 0.000e+000
|
||||
Total CO2 (mol/kg) = 0.000e+000
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -3.658e-010
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 3
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.550622e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.038e-007 1.001e-007 -6.984 -7.000 -0.016
|
||||
H+ 1.034e-007 1.000e-007 -6.985 -7.000 -0.015
|
||||
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
|
||||
Cl 1.000e-003
|
||||
Cl- 1.000e-003 9.649e-004 -3.000 -3.016 -0.016
|
||||
H(0) 1.416e-025
|
||||
H2 7.078e-026 7.079e-026 -25.150 -25.150 0.000
|
||||
Na 1.000e-003
|
||||
Na+ 1.000e-003 9.652e-004 -3.000 -3.015 -0.015
|
||||
NaOH 6.375e-011 6.377e-011 -10.196 -10.195 0.000
|
||||
O(0) 0.000e+000
|
||||
O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log K(298 K, 1 atm)
|
||||
|
||||
H2(g) -22.00 -25.15 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
Halite -7.61 -6.03 1.58 NaCl
|
||||
O2(g) -39.19 -42.08 -2.89 O2
|
||||
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
KNOBS
|
||||
iterations 2000
|
||||
pe_step_size 5
|
||||
step_size 10
|
||||
diagonal_scale true
|
||||
convergence_tolerance 1e-7
|
||||
SOLUTION 3 tracer solution
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
Hto 1.14e-3
|
||||
water 0.2 # 1.14e-6 mM in the xpt
|
||||
SELECTED_OUTPUT
|
||||
file radial
|
||||
reset false
|
||||
USER_PUNCH
|
||||
1 nl$ = EOL$ # newline
|
||||
2 x$ = CHR$(35) # cross '#'
|
||||
3 sc$ = CHR$(59) # semicolon ';'
|
||||
4 pi = 2 * ARCTAN(1e10) # 3.14159...
|
||||
10 height = 0.052 # length of the clay cylinder / m
|
||||
20 r_int = 6.58e-3 # inner radius of clay cylinder / m
|
||||
30 r_ext = 25.4e-3 # outer radius
|
||||
40 thickn_filter1 = 1.8e-3 # tracer-in filter thickness / m
|
||||
50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m
|
||||
60 por_filter1 = 0.418 # porosity
|
||||
70 por_filter2 = 0.367
|
||||
80 G_filter1 = 4.18 # geometrical factor. (for filters, por / G = 10)
|
||||
90 G_filter2 = 3.67
|
||||
100 V_end = 0.2 # volume of the tracer-out solution / L
|
||||
110 thickn_clay = r_ext - r_int # clay thickness / m
|
||||
120 por_clay = 0.159
|
||||
130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L)
|
||||
140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater)
|
||||
150 A_por = 37e3 * rho_b_eps # pore surface area / (m2/L porewater)
|
||||
160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1(4), profile_y2(4)
|
||||
170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
|
||||
180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4)
|
||||
200 DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000
|
||||
210 READ exp_time(1), exp_time(2), exp_time(3), exp_time(4)
|
||||
230 DATA '1e-15', '1e-11', '1e-15', '1e-9'
|
||||
240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4)
|
||||
260 DATA '1e-11', '1e-7', '1e-11', '1e-4'
|
||||
270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4)
|
||||
280 DATA 1.2e-6, 2.5e-5, 2e-7, 1.3e-4
|
||||
290 READ profile_y1(1), profile_y1(2), profile_y1(3), profile_y1(4)
|
||||
300 DATA 1.2e-6, 2.5e-5, 6e-7, 3e-2
|
||||
310 READ profile_y2(1), profile_y2(2), profile_y2(3), profile_y2(4)
|
||||
350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m2/s)
|
||||
360 nfilt1 = 1 # number of cells in filter 1
|
||||
370 nfilt2 = 1 # number of cells in filter 2
|
||||
380 nclay = 11 # number of clay cells
|
||||
390 f_free = 0.117 # 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 = 750 # 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
|
||||
490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3
|
||||
520 sol$ = nl$ + ' pH 7.6' + sc$ +' pe 14 O2(g) -1.0' + sc$ +' temp 23'
|
||||
530 sol$ = sol$ + nl$ + ' Na 240' + sc$ +' K 1.61' + sc$ +' Mg 16.9' + sc$ +' Ca 25.8' + sc$ +' Sr 0.505'
|
||||
540 sol$ = sol$ + nl$ + ' Cl 300' + sc$ +' S(6) 14.1' + sc$ +' Fe(2) 0.0' + sc$ +' Alkalinity 0.476'
|
||||
550 tracer_phases$ = nl$ + 'PHASES '
|
||||
560 tracer_phases$ = tracer_phases$ + nl$ + ' A_Hto' + nl$ + ' Hto = Hto' + sc$ +' log_k -15'
|
||||
570 tracer_phases$ = tracer_phases$ + nl$ + ' A_Na_tr' + nl$ + ' Na_trCl = Na_tr+ + Cl-' + sc$ + ' log_k -14'
|
||||
580 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cl_tr' + nl$ + ' NaCl_tr = Na+ + Cl_tr-' + sc$ +' log_k -14'
|
||||
590 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cs' + nl$ + ' CsCl = Cs+ + Cl-' + sc$ + ' log_k -13'
|
||||
600 DIM tracer_equi$(4)
|
||||
610 FOR i = 1 TO 4
|
||||
620 tracer_equi$(i) = nl$ + 'A_' + tracer$(i) + ' 0 0'
|
||||
630 NEXT i
|
||||
650 punch nl$ + 'PRINT ' + sc$ + ' -reset false' + sc$ + ' -echo_input true' + sc$ + ' -user_print true'
|
||||
660 IF nfilt1 = 0 THEN GOTO 800
|
||||
670 punch nl$ + x$ + ' filter cells at tracer-in side...'
|
||||
680 r1 = r_int - thickn_filter1
|
||||
690 xf1 = thickn_filter1 / nfilt1
|
||||
700 FOR i = 1 TO nfilt1
|
||||
710 num$ = TRIM(STR$(i + 3)) + sc$
|
||||
720 V_water = 1e3 * height * por_filter1 * pi * (SQR(r1 + xf1) - SQR(r1))
|
||||
730 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water)
|
||||
740 punch sol$ + nl$
|
||||
750 r1 = r1 + xf1
|
||||
760 NEXT i
|
||||
800 punch nl$ + nl$ + x$ + ' cells in Opalinus Clay...'
|
||||
810 r1 = r_int
|
||||
820 x = thickn_clay / nclay
|
||||
830 FOR i = 1 TO nclay
|
||||
840 num$ = TRIM(STR$(i + 3 + nfilt1)) + sc$
|
||||
850 V_water = 1e3 * height * por_clay * pi * (SQR(r1 + x) - SQR(r1))
|
||||
860 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water * f_free)
|
||||
870 punch sol$
|
||||
880 IF f_free = 1 and tracer = 1 THEN GOTO 960
|
||||
890 punch nl$ + 'SURFACE ' + num$ + ' -equil ' + num$
|
||||
900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water)
|
||||
910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water))
|
||||
920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water))
|
||||
930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por))
|
||||
940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$
|
||||
950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$
|
||||
960 r1 = r1 + x
|
||||
970 NEXT i
|
||||
1000 IF nfilt2 = 0 THEN GOTO 1200
|
||||
1010 punch nl$ + nl$ + x$ + ' tracer-out filter cells...'
|
||||
1020 r1 = r_ext
|
||||
1030 xf2 = thickn_filter2 / nfilt2
|
||||
1040 FOR i = 1 TO nfilt2
|
||||
1050 num$ = TRIM(STR$(i + 3 + nfilt1 + nclay)) + sc$
|
||||
1060 V_water = 1e3 * height * por_filter2 * pi * (SQR(r1 + xf2) - SQR(r1))
|
||||
1070 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water)
|
||||
1080 punch sol$ + nl$
|
||||
1090 r1 = r1 + xf2
|
||||
1100 NEXT i
|
||||
1200 punch nl$ + x$ + ' outside solution...'
|
||||
1210 num$ = TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + sc$
|
||||
1220 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_end)
|
||||
1230 punch sol$
|
||||
1240 punch nl$ + 'END'
|
||||
1300 punch nl$ + tracer_phases$
|
||||
1310 punch nl$ + 'EQUILIBRIUM_PHASES ' + num$ + tracer_equi$(tracer)
|
||||
1312 If tracer = 3 THEN punch nl$ + tracer_equi$(tracer + 1)
|
||||
1320 punch nl$ + 'END'
|
||||
1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1
|
||||
1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2
|
||||
1420 g = por_clay / G_clay
|
||||
1500 IF nfilt1 = 0 THEN GOTO 1530
|
||||
1510 r1 = r_int - thickn_filter1
|
||||
1520 ff = (SQR(r1 + xf1) - SQR(r1)) * xf1 * G_filter1 / (r1 * 2) / 2
|
||||
1530 ff1 = (SQR(r_int + x) - SQR(r_int)) * x * G_clay / (r_int * 2) / 2
|
||||
1540 IF nfilt1 = 0 THEN ff = ff1 ELSE IF ff1 * 2 < ff THEN ff = ff1 * 2
|
||||
1550 IF nfilt1 > 0 THEN ff1 = (SQR(r_int + x) - SQR(r_int)) * (xf1 / gf1 + x / g) / (2 * r_int * 2)
|
||||
1560 IF nfilt1 > 0 AND ff1 < ff THEN ff = ff1
|
||||
1570 IF nfilt2 > 0 THEN ff1 = (SQR(r_ext + xf2) - SQR(r_ext)) * xf2 * G_filter2 / (r_ext * 2)
|
||||
1580 IF nfilt2 > 0 AND ff1 < ff THEN ff = ff1
|
||||
1590 dt_max = 0.5 * ff / Dw
|
||||
1610 IF punch_time < dt_max THEN dt = punch_time ELSE dt = dt_max
|
||||
1620 punch_fr = 1
|
||||
1630 IF dt < punch_time THEN punch_fr = ceil(punch_time / dt)
|
||||
1640 dt = punch_time / punch_fr
|
||||
1650 shifts = ceil(exp_time(tracer) / dt)
|
||||
1700 punch nl$ + nl$ + x$ + ' mixing factors...'
|
||||
1710 r1 = r_int
|
||||
1720 IF nfilt1 > 0 THEN r1 = r_int - thickn_filter1
|
||||
1730 A = height * 2 * pi
|
||||
1740 FOR i = 0 TO nfilt1 + nclay + nfilt2
|
||||
1750 IF i = 0 OR i = nfilt1 + nclay + nfilt2 THEN fbc = 2 ELSE fbc = 1
|
||||
1760 IF i > nfilt1 OR nfilt1 = 0 THEN GOTO 1810
|
||||
1770 IF i < nfilt1 THEN mixf = Dw * fbc / (xf1 / gf1) * dt * A * r1 / 1e-3
|
||||
1780 IF i = nfilt1 THEN mixf = 2 * Dw / (xf1 / gf1 + x / g) * dt * A * r1 / 1e-3
|
||||
1790 IF i < nfilt1 THEN r1 = r1 + xf1 ELSE r1 = r1 + x
|
||||
1800 GOTO 1880
|
||||
1810 IF i > nfilt1 + nclay THEN GOTO 1860
|
||||
1820 mixf = Dw * fbc / (x / g) * dt * A * r1 / 1e-3
|
||||
1830 IF i = nfilt1 + nclay AND nfilt2 > 0 THEN mixf = 2 * Dw / (xf2 / gf2 + x / g) * dt * A * r1 / 1e-3
|
||||
1840 IF i < nfilt1 + nclay THEN r1 = r1 + x ELSE r1 = r1 + xf2
|
||||
1850 GOTO 1880
|
||||
1860 mixf = Dw * fbc / (xf2 / gf2) * dt * A * r1 / 1e-3
|
||||
1870 r1 = r1 + xf2
|
||||
1880 punch nl$ + 'MIX ' + TRIM(STR$(i + 3)) + sc$ + STR$(i + 4) + STR$(mixf)
|
||||
1890 NEXT i
|
||||
1900 punch nl$ + 'END'
|
||||
2000 punch nl$ + 'TRANSPORT'
|
||||
2010 stag = 2 + nfilt1 + nclay + nfilt2
|
||||
2020 punch nl$ + ' -warnings true'
|
||||
2030 punch nl$ + ' -shifts ' + TRIM(STR$(shifts))
|
||||
2040 punch nl$ + ' -flow diff' + sc$ + ' -cells 1' + sc$ + ' -bcon 1 2' + sc$ + ' -stag ' + TRIM(STR$(stag))
|
||||
2050 punch nl$ + ' -time ' + STR$(dt)
|
||||
2060 punch nl$ + ' -multi_D true ' + STR$(Dw) + STR$(por_clay) + ' 0.0 ' + TRIM(STR$(-tort_n))
|
||||
2070 punch nl$ + ' -interlayer_D ' + interlayer_D$ + ' 0.04 0.0 ' + TRIM(STR$(G_IL))
|
||||
2080 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag))
|
||||
2180 FOR i = 0 to 1
|
||||
2190 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + i)) + ' Example 21' + nl$
|
||||
2200 punch nl$ + ' -chart_title " ' + tracer$(tracer + i) + ' Diffusion to Outer Cell"'
|
||||
2210 punch nl$ + ' -plot_csv_file ' + tracer$(tracer + i) + '_rad.csv'
|
||||
2220 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24)))
|
||||
2230 punch nl$ + ' -axis_titles "TIME, IN DAYS" "FLUX, IN ' + scale_y1$(tracer + i) + ' MOL/M2/S" "ACCUMULATED MASS, IN ' + scale_y2$(tracer + i) + ' MOL"'
|
||||
2240 punch nl$ + ' -plot_concentration_vs time'
|
||||
2250 punch nl$ + ' 10 days = total_time / (3600 * 24)'
|
||||
2260 punch nl$ + ' 20 IF INSTR("' + tracer$(tracer + i) + '", "C") THEN mm = 1 ELSE mm = 1e-3'
|
||||
2270 punch nl$ + ' 30 s1 = ' + STR$(1 / val(scale_y1$(tracer + i))) + ' * mm'
|
||||
2280 punch nl$ + ' 40 s2 = ' + STR$(1 / val(scale_y2$(tracer + i))) + ' * mm'
|
||||
2290 punch nl$ + ' 50 a = equi("A_' + tracer$(tracer + i) + '") * s2'
|
||||
2300 punch nl$ + ' 60 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)'
|
||||
2310 punch nl$ + ' 70 dt = get(1)'
|
||||
2320 A = 2 * pi * r_ext * height
|
||||
2330 i$ = TRIM(STR$(2 + i))
|
||||
2340 punch nl$ + ' 80 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) * s1 / s2 / dt /' + STR$(A) +', color = Green, symbol = None'
|
||||
2350 punch nl$ + ' 90 put(a, ' + i$ + ')'
|
||||
2360 punch nl$ + ' 100 plot_xy days, equi("A_' + tracer$(tracer + i) + '") * s2, y_axis = 2, color = Red, symbol = None'
|
||||
2370 IF tracer < 3 THEN GOTO 2390
|
||||
2380 NEXT i
|
||||
2390 punch nl$ + 'END'
|
||||
2400 IF profile$ = 'true' THEN GOSUB 3000
|
||||
2410 IF tracer < 3 THEN END # finished for Hto and Cl
|
||||
2420 IF profile$ = 'false' THEN punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' ELSE punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + sc$ + ' -detach'
|
||||
2440 tracer = tracer + 1
|
||||
2450 punch nl$ + 'TRANSPORT'
|
||||
2460 shifts = ceil((exp_time(tracer) - exp_time(tracer - 1))/ dt)
|
||||
2480 punch nl$ + ' -shifts ' + TRIM(STR$(shifts))
|
||||
2490 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag))
|
||||
2500 punch nl$ + 'END'
|
||||
2510 IF profile$ = 'true' THEN GOSUB 3000
|
||||
2520 END # finished...
|
||||
3000 punch nl$ + 'TRANSPORT'
|
||||
3010 punch nl$ + ' -shifts 0'
|
||||
3020 punch nl$ + ' -punch_fr 2' + sc$ + ' -punch_c 3-' + TRIM(STR$(2 + stag))
|
||||
3030 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach'
|
||||
3040 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + ' Example 21' + nl$
|
||||
3050 punch nl$ + ' -chart_title "' + tracer$(tracer) + ' Concentration Profile: Filter1 | Clay | Filter2"'
|
||||
3060 REM punch nl$ + ' -plot_csv_file ' + tracer$(tracer) + '_prof.csv'
|
||||
3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3))
|
||||
3080 punch nl$ + ' -axis_scale y_axis 0 ' + TRIM(STR$(profile_y1(tracer)))
|
||||
3090 punch nl$ + ' -axis_scale sy_axis 0 ' + TRIM(STR$(profile_y2(tracer)))
|
||||
3100 punch nl$ + ' -axis_titles ' + '"DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"'
|
||||
3110 punch nl$ + ' -headings ' + tracer$(tracer) + '_free ' + tracer$(tracer) + '_tot'
|
||||
3120 punch nl$ + ' -plot_concentration_vs x'
|
||||
3130 punch nl$ + ' -initial_solutions true'
|
||||
3140 punch nl$ + ' 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)'
|
||||
3150 punch nl$ + ' 20 IF (' + TRIM(STR$(nfilt1)) + ' = 0 OR cell_no > ' + TRIM(STR$(nfilt1 + 3)) + ') THEN GOTO 60'
|
||||
3160 punch nl$ + ' 30 IF (cell_no = 4) THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1))
|
||||
3170 punch nl$ + ' 40 IF (cell_no > 4 AND cell_no < ' + TRIM(STR$(nfilt1 + 4)) + ') THEN xval = xval + ' + TRIM(STR$(xf1))
|
||||
3180 punch nl$ + ' 50 GOTO 200'
|
||||
3190 punch nl$ + ' 60 IF (cell_no = ' + TRIM(STR$(4 + nfilt1)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) + ' + 0.5 * ' + TRIM(STR$(x))
|
||||
3200 punch nl$ + ' 70 IF (cell_no > ' + TRIM(STR$(4 + nfilt1)) + ' AND cell_no < ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + ' + TRIM(STR$(x)) + ' ELSE GOTO 90'
|
||||
3210 punch nl$ + ' 80 GOTO 200'
|
||||
3220 punch nl$ + ' 90 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(x)) + ' + 0.5 * ' + TRIM(STR$(xf2))
|
||||
3230 punch nl$ + ' 100 IF (cell_no > ' + TRIM(STR$(4 + nfilt1 + nclay)) + ' AND cell_no <= ' + TRIM(STR$(3 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + ' + TRIM(STR$(xf2))
|
||||
3240 punch nl$ + ' 110 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf2))
|
||||
3250 punch nl$ + ' 200 y1 = TOT("' + tracer$(tracer) + '")'
|
||||
3260 punch nl$ + ' 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus'
|
||||
3270 punch nl$ + ' 220 IF cell_no = 3 THEN put(y1, 15)'
|
||||
3280 punch nl$ + ' 230 IF (cell_no < ' + TRIM(STR$(4 + nfilt1)) + ' OR cell_no > ' + TRIM(STR$(3 + nfilt1 + nclay)) + ') THEN GOTO 400'
|
||||
3290 punch nl$ + ' 240 y2 = SYS("' + tracer$(tracer) + '") / (tot("water") + edl("water"))'
|
||||
3310 punch nl$ + ' 250 REM y2 = y2 / ' + TRIM(STR$(rho_b_eps)) + x$ + ' conc / kg solid'
|
||||
3320 punch nl$ + ' 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2'
|
||||
3330 punch nl$ + ' 270 IF (cell_no > ' + TRIM(STR$(5 + nfilt1)) + ') THEN GOTO 400'
|
||||
3340 punch nl$ + ' 280 IF ' + TRIM(STR$(nfilt1)) + ' THEN plot_xy ' + TRIM(STR$(thickn_filter1 * 1e3)) + ', get(15), color = Black, symbol = None'
|
||||
3350 punch nl$ + ' 290 IF ' + TRIM(STR$(nfilt2)) + ' THEN plot_xy ' + TRIM(STR$((thickn_filter1 + thickn_clay) * 1e3)) + ', get(15), color = Black, symbol = None'
|
||||
3360 punch nl$ + ' 300 put(0, 15)'
|
||||
3370 punch nl$ + ' 400 put(xval, 14)'
|
||||
3380 punch nl$ + 'END'
|
||||
3390 RETURN
|
||||
END
|
||||
-------------------------------------------
|
||||
Beginning of initial solution calculations.
|
||||
-------------------------------------------
|
||||
|
||||
Initial solution 3. tracer solution
|
||||
|
||||
WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
Alkalinity 4.760e-004 9.520e-005
|
||||
Ca 2.580e-002 5.160e-003
|
||||
Cl 3.000e-001 6.000e-002
|
||||
Hto 1.140e-006 2.280e-007
|
||||
K 1.610e-003 3.220e-004
|
||||
Mg 1.690e-002 3.380e-003
|
||||
Na 2.400e-001 4.800e-002
|
||||
S(6) 1.410e-002 2.820e-003
|
||||
Sr 5.050e-004 1.010e-004
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.600
|
||||
pe = 13.120 Equilibrium with O2(g)
|
||||
Specific Conductance (uS/cm, 23 oC) = 29744
|
||||
Density (g/cm3) = 1.01172
|
||||
Activity of water = 0.990
|
||||
Ionic strength = 3.652e-001
|
||||
Mass of water (kg) = 2.000e-001
|
||||
Total carbon (mol/kg) = 4.788e-004
|
||||
Total CO2 (mol/kg) = 4.788e-004
|
||||
Temperature (deg C) = 23.00
|
||||
Electrical balance (eq) = -1.312e-004
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10
|
||||
Iterations = 6
|
||||
Total H = 2.220258e+001
|
||||
Total O = 1.111286e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 5.138e-007 3.386e-007 -6.289 -6.470 -0.181
|
||||
H+ 3.237e-008 2.512e-008 -7.490 -7.600 -0.110
|
||||
H2O 5.551e+001 9.899e-001 1.744 -0.004 0.000
|
||||
C(4) 4.788e-004
|
||||
HCO3- 3.789e-004 2.694e-004 -3.421 -3.570 -0.148
|
||||
CaHCO3+ 3.068e-005 2.182e-005 -4.513 -4.661 -0.148
|
||||
NaHCO3 2.379e-005 2.588e-005 -4.624 -4.587 0.037
|
||||
MgHCO3+ 1.977e-005 1.447e-005 -4.704 -4.840 -0.136
|
||||
CO2 1.450e-005 1.577e-005 -4.839 -4.802 0.037
|
||||
CaCO3 4.698e-006 5.110e-006 -5.328 -5.292 0.037
|
||||
MgCO3 1.900e-006 2.067e-006 -5.721 -5.685 0.037
|
||||
NaCO3- 1.895e-006 1.387e-006 -5.722 -5.858 -0.136
|
||||
CO3-2 1.889e-006 4.825e-007 -5.724 -6.316 -0.593
|
||||
SrHCO3+ 6.950e-007 4.941e-007 -6.158 -6.306 -0.148
|
||||
SrCO3 3.428e-008 3.729e-008 -7.465 -7.428 0.037
|
||||
Ca 2.580e-002
|
||||
Ca+2 2.357e-002 6.553e-003 -1.628 -2.184 -0.556
|
||||
CaSO4 2.192e-003 2.384e-003 -2.659 -2.623 0.037
|
||||
CaHCO3+ 3.068e-005 2.182e-005 -4.513 -4.661 -0.148
|
||||
CaCO3 4.698e-006 5.110e-006 -5.328 -5.292 0.037
|
||||
CaOH+ 5.856e-008 4.286e-008 -7.232 -7.368 -0.136
|
||||
CaHSO4+ 4.678e-010 3.423e-010 -9.330 -9.466 -0.136
|
||||
Cl 3.000e-001
|
||||
Cl- 3.000e-001 2.002e-001 -0.523 -0.699 -0.176
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -44.617 -44.580 0.037
|
||||
Hto 1.140e-006
|
||||
Hto 1.140e-006 1.140e-006 -5.943 -5.943 0.000
|
||||
K 1.610e-003
|
||||
K+ 1.592e-003 1.062e-003 -2.798 -2.974 -0.176
|
||||
KSO4- 1.830e-005 1.339e-005 -4.738 -4.873 -0.136
|
||||
KOH 1.334e-010 1.452e-010 -9.875 -9.838 0.037
|
||||
Mg 1.690e-002
|
||||
Mg+2 1.512e-002 4.629e-003 -1.821 -2.335 -0.514
|
||||
MgSO4 1.760e-003 1.914e-003 -2.754 -2.718 0.037
|
||||
MgHCO3+ 1.977e-005 1.447e-005 -4.704 -4.840 -0.136
|
||||
MgCO3 1.900e-006 2.067e-006 -5.721 -5.685 0.037
|
||||
MgOH+ 7.546e-007 5.522e-007 -6.122 -6.258 -0.136
|
||||
Na 2.400e-001
|
||||
Na+ 2.378e-001 1.708e-001 -0.624 -0.767 -0.144
|
||||
NaSO4- 2.146e-003 1.571e-003 -2.668 -2.804 -0.136
|
||||
NaHCO3 2.379e-005 2.588e-005 -4.624 -4.587 0.037
|
||||
NaCO3- 1.895e-006 1.387e-006 -5.722 -5.858 -0.136
|
||||
NaOH 4.089e-008 4.448e-008 -7.388 -7.352 0.037
|
||||
O(0) 2.437e-004
|
||||
O2 1.219e-004 1.325e-004 -3.914 -3.878 0.037
|
||||
S(6) 1.410e-002
|
||||
SO4-2 7.942e-003 1.858e-003 -2.100 -2.731 -0.631
|
||||
CaSO4 2.192e-003 2.384e-003 -2.659 -2.623 0.037
|
||||
NaSO4- 2.146e-003 1.571e-003 -2.668 -2.804 -0.136
|
||||
MgSO4 1.760e-003 1.914e-003 -2.754 -2.718 0.037
|
||||
SrSO4 4.177e-005 4.543e-005 -4.379 -4.343 0.037
|
||||
KSO4- 1.830e-005 1.339e-005 -4.738 -4.873 -0.136
|
||||
HSO4- 5.938e-009 4.346e-009 -8.226 -8.362 -0.136
|
||||
CaHSO4+ 4.678e-010 3.423e-010 -9.330 -9.466 -0.136
|
||||
Sr 5.050e-004
|
||||
Sr+2 4.625e-004 1.284e-004 -3.335 -3.891 -0.557
|
||||
SrSO4 4.177e-005 4.543e-005 -4.379 -4.343 0.037
|
||||
SrHCO3+ 6.950e-007 4.941e-007 -6.158 -6.306 -0.148
|
||||
SrCO3 3.428e-008 3.729e-008 -7.465 -7.428 0.037
|
||||
SrOH+ 3.701e-010 2.595e-010 -9.432 -9.586 -0.154
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log K(296 K, 1 atm)
|
||||
|
||||
Anhydrite -0.56 -4.91 -4.35 CaSO4
|
||||
Aragonite -0.18 -8.50 -8.32 CaCO3
|
||||
Calcite -0.03 -8.50 -8.47 CaCO3
|
||||
Celestite 0.01 -6.62 -6.63 SrSO4
|
||||
CO2(g) -3.36 -4.80 -1.44 CO2
|
||||
Dolomite -0.11 -17.15 -17.04 CaMg(CO3)2
|
||||
Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O
|
||||
H2(g) -41.44 -44.58 -3.14 H2
|
||||
H2O(g) -1.57 -0.00 1.56 H2O
|
||||
Halite -3.04 -1.47 1.58 NaCl
|
||||
O2(g) -1.00 -3.88 -2.88 O2
|
||||
Strontianite -0.94 -10.21 -9.27 SrCO3
|
||||
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
------------------
|
||||
|
||||
------------------------------------
|
||||
Reading input data for simulation 3.
|
||||
------------------------------------
|
||||
|
||||
PRINT
|
||||
selected_output false
|
||||
PRINT
|
||||
reset false
|
||||
user_print true
|
||||
SOLUTION 4
|
||||
water 1.3963e-003
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
SOLUTION 5
|
||||
water 7.7322e-005
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
SURFACE 5
|
||||
equilibrate 5
|
||||
Su_ 5.0965e-004 5.2840e+005 6.6087e-004
|
||||
Su_ii 7.4371e-006
|
||||
Su_fes 6.9841e-007
|
||||
donnan 1.6711e-009
|
||||
EXCHANGE 5
|
||||
equilibrate 5
|
||||
X 6.2290e-004
|
||||
SOLUTION 6
|
||||
water 9.5113e-005
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
SURFACE 6
|
||||
equilibrate 6
|
||||
Su_ 6.2692e-004 5.2840e+005 8.1293e-004
|
||||
Su_ii 9.1484e-006
|
||||
Su_fes 8.5911e-007
|
||||
donnan 1.6711e-009
|
||||
EXCHANGE 6
|
||||
equilibrate 6
|
||||
X 7.6624e-004
|
||||
SOLUTION 7
|
||||
water 1.1291e-004
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
SURFACE 7
|
||||
equilibrate 7
|
||||
Su_ 7.4419e-004 5.2840e+005 9.6500e-004
|
||||
Su_ii 1.0860e-005
|
||||
Su_fes 1.0198e-006
|
||||
donnan 1.6711e-009
|
||||
EXCHANGE 7
|
||||
equilibrate 7
|
||||
X 9.0957e-004
|
||||
SOLUTION 8
|
||||
water 1.3070e-004
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
SURFACE 8
|
||||
equilibrate 8
|
||||
Su_ 8.6146e-004 5.2840e+005 1.1171e-003
|
||||
Su_ii 1.2571e-005
|
||||
Su_fes 1.1805e-006
|
||||
donnan 1.6711e-009
|
||||
EXCHANGE 8
|
||||
equilibrate 8
|
||||
X 1.0529e-003
|
||||
SOLUTION 9
|
||||
water 1.4849e-004
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
SURFACE 9
|
||||
equilibrate 9
|
||||
Su_ 9.7873e-004 5.2840e+005 1.2691e-003
|
||||
Su_ii 1.4282e-005
|
||||
Su_fes 1.3412e-006
|
||||
donnan 1.6711e-009
|
||||
EXCHANGE 9
|
||||
equilibrate 9
|
||||
X 1.1962e-003
|
||||
SOLUTION 10
|
||||
water 1.6628e-004
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
SURFACE 10
|
||||
equilibrate 10
|
||||
Su_ 1.0960e-003 5.2840e+005 1.4212e-003
|
||||
Su_ii 1.5994e-005
|
||||
Su_fes 1.5019e-006
|
||||
donnan 1.6711e-009
|
||||
EXCHANGE 10
|
||||
equilibrate 10
|
||||
X 1.3396e-003
|
||||
SOLUTION 11
|
||||
water 1.8407e-004
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
SURFACE 11
|
||||
equilibrate 11
|
||||
Su_ 1.2133e-003 5.2840e+005 1.5733e-003
|
||||
Su_ii 1.7705e-005
|
||||
Su_fes 1.6626e-006
|
||||
donnan 1.6711e-009
|
||||
EXCHANGE 11
|
||||
equilibrate 11
|
||||
X 1.4829e-003
|
||||
SOLUTION 12
|
||||
water 2.0186e-004
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
SURFACE 12
|
||||
equilibrate 12
|
||||
Su_ 1.3305e-003 5.2840e+005 1.7253e-003
|
||||
Su_ii 1.9416e-005
|
||||
Su_fes 1.8233e-006
|
||||
donnan 1.6711e-009
|
||||
EXCHANGE 12
|
||||
equilibrate 12
|
||||
X 1.6262e-003
|
||||
SOLUTION 13
|
||||
water 2.1966e-004
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
SURFACE 13
|
||||
equilibrate 13
|
||||
Su_ 1.4478e-003 5.2840e+005 1.8774e-003
|
||||
Su_ii 2.1127e-005
|
||||
Su_fes 1.9840e-006
|
||||
donnan 1.6711e-009
|
||||
EXCHANGE 13
|
||||
equilibrate 13
|
||||
X 1.7696e-003
|
||||
SOLUTION 14
|
||||
water 2.3745e-004
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
SURFACE 14
|
||||
equilibrate 14
|
||||
Su_ 1.5651e-003 5.2840e+005 2.0295e-003
|
||||
Su_ii 2.2839e-005
|
||||
Su_fes 2.1448e-006
|
||||
donnan 1.6711e-009
|
||||
EXCHANGE 14
|
||||
equilibrate 14
|
||||
X 1.9129e-003
|
||||
SOLUTION 15
|
||||
water 2.5524e-004
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
SURFACE 15
|
||||
equilibrate 15
|
||||
Su_ 1.6824e-003 5.2840e+005 2.1815e-003
|
||||
Su_ii 2.4550e-005
|
||||
Su_fes 2.3055e-006
|
||||
donnan 1.6711e-009
|
||||
EXCHANGE 15
|
||||
equilibrate 15
|
||||
X 2.0562e-003
|
||||
SOLUTION 16
|
||||
water 5.0266e-003
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
SOLUTION 17
|
||||
water 2.0000e-001
|
||||
pH 7.6
|
||||
pe 14 O2(g) -1.0
|
||||
temp 23
|
||||
Na 240
|
||||
K 1.61
|
||||
Mg 16.9
|
||||
Ca 25.8
|
||||
Sr 0.505
|
||||
Cl 300
|
||||
S(6) 14.1
|
||||
Fe(2) 0.0
|
||||
Alkalinity 0.476
|
||||
END
|
||||
PHASES
|
||||
A_Hto
|
||||
Hto = Hto
|
||||
log_k -15
|
||||
A_Na_tr
|
||||
Na_trCl = Na_tr+ + Cl-
|
||||
log_k -14
|
||||
A_Cl_tr
|
||||
NaCl_tr = Na+ + Cl_tr-
|
||||
log_k -14
|
||||
A_Cs
|
||||
CsCl = Cs+ + Cl-
|
||||
log_k -13
|
||||
EQUILIBRIUM_PHASES 17
|
||||
A_Hto 0 0
|
||||
END
|
||||
MIX 3
|
||||
4 6.6932e-004
|
||||
MIX 4
|
||||
5 1.9640e-004
|
||||
MIX 5
|
||||
6 1.5725e-004
|
||||
MIX 6
|
||||
7 1.8971e-004
|
||||
MIX 7
|
||||
8 2.2216e-004
|
||||
MIX 8
|
||||
9 2.5461e-004
|
||||
MIX 9
|
||||
10 2.8706e-004
|
||||
MIX 10
|
||||
11 3.1951e-004
|
||||
MIX 11
|
||||
12 3.5196e-004
|
||||
MIX 12
|
||||
13 3.8441e-004
|
||||
MIX 13
|
||||
14 4.1686e-004
|
||||
MIX 14
|
||||
15 4.4931e-004
|
||||
MIX 15
|
||||
16 7.7653e-004
|
||||
MIX 16
|
||||
17 4.2533e-003
|
||||
END
|
||||
TRANSPORT
|
||||
warnings true
|
||||
shifts 1120
|
||||
flow_direction diff
|
||||
cells 1
|
||||
bcond 1 2
|
||||
stagnant 15
|
||||
timest 1.5429e+003
|
||||
multi_d true 2.5000e-009 1.5900e-001 0.0 9.9000e-001
|
||||
interlayer_d false 0.04 0.0 750
|
||||
punch_frequency 14
|
||||
punch_cells 17
|
||||
USER_GRAPH 1 Example 21
|
||||
WARNING: No cell-lengths were read; length = 1 m assumed.
|
||||
WARNING: No dispersivities were read; disp = 0 assumed.
|
||||
-chart_title " Hto Diffusion to Outer Cell"
|
||||
-plot_csv_file Hto_rad.csv
|
||||
-axis_scale x_axis 0 20
|
||||
-axis_titles "TIME, IN DAYS" "FLUX, IN 1e-15 MOL/M2/S" "ACCUMULATED MASS, IN 1e-11 MOL"
|
||||
-plot_concentration_vs time
|
||||
10 days = total_time / (3600 * 24)
|
||||
20 IF INSTR("Hto", "C") THEN mm = 1 ELSE mm = 1e-3
|
||||
30 s1 = 1.0000e+015 * mm
|
||||
40 s2 = 1e+011 * mm
|
||||
50 a = equi("A_Hto") * s2
|
||||
60 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)
|
||||
70 dt = get(1)
|
||||
80 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) * s1 / s2 / dt / 8.2988e-003, color = Green, symbol = None
|
||||
90 put(a, 2)
|
||||
100 plot_xy days, equi("A_Hto") * s2, y_axis = 2, color = Red, symbol = None
|
||||
END
|
||||
WARNING: Maximum iterations exceeded, 2000
|
||||
|
||||
WARNING: Numerical method failed with this set of convergence parameters.
|
||||
|
||||
WARNING: Trying reduced tolerance 1e-016 ...
|
||||
|
||||
TRANSPORT
|
||||
shifts 0
|
||||
punch_frequency 2
|
||||
punch_cells 3-17
|
||||
USER_GRAPH 1
|
||||
-detach
|
||||
USER_GRAPH 5 Example 21
|
||||
-chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2"
|
||||
-axis_scale x_axis 0 2.2220e+001
|
||||
-axis_scale y_axis 0 1.2000e-006
|
||||
-axis_scale sy_axis 0 1.2000e-006
|
||||
-axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"
|
||||
-headings Hto_free Hto_tot
|
||||
-plot_concentration_vs x
|
||||
-initial_solutions true
|
||||
10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)
|
||||
20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60
|
||||
30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-003
|
||||
40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-003
|
||||
50 GOTO 200
|
||||
60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-003 + 0.5 * 1.7109e-003
|
||||
70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-003 ELSE GOTO 90
|
||||
80 GOTO 200
|
||||
90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-003 + 0.5 * 1.6000e-003
|
||||
100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-003
|
||||
110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-003
|
||||
200 y1 = TOT("Hto")
|
||||
210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus
|
||||
220 IF cell_no = 3 THEN put(y1, 15)
|
||||
230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400
|
||||
240 y2 = SYS("Hto") / (tot("water") + edl("water"))
|
||||
250 REM y2 = y2 / 1.4281e+001
|
||||
260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2
|
||||
270 IF (cell_no > 6) THEN GOTO 400
|
||||
280 IF 1 THEN plot_xy 1.8000e+000, get(15), color = Black, symbol = None
|
||||
290 IF 1 THEN plot_xy 2.0620e+001, get(15), color = Black, symbol = None
|
||||
300 put(0, 15)
|
||||
400 put(xval, 14)
|
||||
END
|
||||
END
|
||||
734
ex3.out
734
ex3.out
@ -53,30 +53,30 @@ Initial solution 1. Pure water
|
||||
Specific Conductance (uS/cm, 25 oC) = 0
|
||||
Density (g/cm3) = 0.99705
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.001e-07
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 1.082e-10
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Ionic strength = 1.001e-007
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 1.082e-010
|
||||
Total carbon (mol/kg) = 0.000e+000
|
||||
Total CO2 (mol/kg) = 0.000e+000
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -1.082e-10
|
||||
Electrical balance (eq) = -1.082e-010
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
|
||||
Iterations = 0
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550622e+01
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.550622e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000
|
||||
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000
|
||||
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000
|
||||
H(0) 1.416e-25
|
||||
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000
|
||||
OH- 1.002e-007 1.001e-007 -6.999 -6.999 -0.000
|
||||
H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000
|
||||
H2O 5.551e+001 1.000e+000 1.744 0.000 0.000
|
||||
H(0) 1.416e-025
|
||||
H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000
|
||||
O(0) 0.000e+000
|
||||
O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -101,59 +101,59 @@ Using pure phase assemblage 1.
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log K(T, P) Initial Final Delta
|
||||
|
||||
Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03
|
||||
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+001 9.998e+000 -1.646e-003
|
||||
CO2(g) -2.00 -3.47 -1.47 1.000e+001 9.998e+000 -1.976e-003
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 3.622e-03 3.622e-03
|
||||
Ca 1.646e-03 1.646e-03
|
||||
C 3.622e-003 3.622e-003
|
||||
Ca 1.646e-003 1.646e-003
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.297 Charge balance
|
||||
pe = -0.986 Adjusted to redox equilibrium
|
||||
pe = -0.985 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 306
|
||||
Density (g/cm3) = 0.99726
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 4.826e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 3.291e-03
|
||||
Total CO2 (mol/kg) = 3.622e-03
|
||||
Ionic strength = 4.826e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 3.291e-003
|
||||
Total CO2 (mol/kg) = 3.622e-003
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = -1.082e-10
|
||||
Electrical balance (eq) = -1.082e-010
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 16
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.551511e+01
|
||||
Total H = 1.110124e+002
|
||||
Total O = 5.551511e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 2.137e-07 1.982e-07 -6.670 -6.703 -0.033
|
||||
H+ 5.403e-08 5.050e-08 -7.267 -7.297 -0.029
|
||||
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
|
||||
C(-4) 2.718e-30
|
||||
CH4 2.718e-30 2.722e-30 -29.566 -29.565 0.000
|
||||
C(4) 3.622e-03
|
||||
HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032
|
||||
CO2 3.401e-04 3.405e-04 -3.468 -3.468 0.000
|
||||
CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032
|
||||
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000
|
||||
CO3-2 3.721e-06 2.784e-06 -5.429 -5.555 -0.126
|
||||
Ca 1.646e-03
|
||||
Ca+2 1.591e-03 1.190e-03 -2.798 -2.925 -0.126
|
||||
CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032
|
||||
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000
|
||||
CaOH+ 4.212e-09 3.910e-09 -8.376 -8.408 -0.032
|
||||
H(0) 3.378e-16
|
||||
H2 1.689e-16 1.691e-16 -15.772 -15.772 0.000
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -60.837 -60.836 0.000
|
||||
OH- 2.137e-007 1.982e-007 -6.670 -6.703 -0.033
|
||||
H+ 5.403e-008 5.050e-008 -7.267 -7.297 -0.029
|
||||
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
|
||||
C(-4) 2.680e-030
|
||||
CH4 2.680e-030 2.683e-030 -29.572 -29.571 0.000
|
||||
C(4) 3.622e-003
|
||||
HCO3- 3.224e-003 2.998e-003 -2.492 -2.523 -0.032
|
||||
CO2 3.401e-004 3.405e-004 -3.468 -3.468 0.000
|
||||
CaHCO3+ 4.894e-005 4.551e-005 -4.310 -4.342 -0.032
|
||||
CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000
|
||||
CO3-2 3.721e-006 2.784e-006 -5.429 -5.555 -0.126
|
||||
Ca 1.646e-003
|
||||
Ca+2 1.591e-003 1.190e-003 -2.798 -2.925 -0.126
|
||||
CaHCO3+ 4.894e-005 4.551e-005 -4.310 -4.342 -0.032
|
||||
CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000
|
||||
CaOH+ 4.212e-009 3.910e-009 -8.376 -8.408 -0.032
|
||||
H(0) 3.366e-016
|
||||
H2 1.683e-016 1.685e-016 -15.774 -15.773 0.000
|
||||
O(0) 0.000e+000
|
||||
O2 0.000e+000 0.000e+000 -60.834 -60.833 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -165,7 +165,7 @@ O(0) 0.000e+00
|
||||
CO2(g) -2.00 -3.47 -1.47 CO2
|
||||
H2(g) -12.62 -15.77 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
O2(g) -57.94 -60.84 -2.89 O2
|
||||
O2(g) -57.94 -60.83 -2.89 O2
|
||||
|
||||
|
||||
------------------
|
||||
@ -208,14 +208,14 @@ Initial solution 2. Seawater
|
||||
|
||||
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
|
||||
Alkalinity 2.406e-003 2.406e-003
|
||||
Ca 1.066e-002 1.066e-002
|
||||
Cl 5.657e-001 5.657e-001
|
||||
K 1.058e-002 1.058e-002
|
||||
Mg 5.507e-002 5.507e-002
|
||||
Na 4.854e-001 4.854e-001
|
||||
S(6) 2.926e-002 2.926e-002
|
||||
Si 7.382e-005 7.382e-005
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -224,76 +224,76 @@ Initial solution 2. Seawater
|
||||
Specific Conductance (uS/cm, 25 oC) = 52808
|
||||
Density (g/cm3) = 1.02328
|
||||
Activity of water = 0.981
|
||||
Ionic strength = 6.748e-01
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total carbon (mol/kg) = 2.180e-03
|
||||
Total CO2 (mol/kg) = 2.180e-03
|
||||
Ionic strength = 6.748e-001
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total carbon (mol/kg) = 2.180e-003
|
||||
Total CO2 (mol/kg) = 2.180e-003
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = 7.967e-04
|
||||
Electrical balance (eq) = 7.967e-004
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
|
||||
Iterations = 7
|
||||
Total H = 1.110147e+02
|
||||
Total O = 5.563008e+01
|
||||
Total H = 1.110147e+002
|
||||
Total O = 5.563008e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 2.674e-06 1.629e-06 -5.573 -5.788 -0.215
|
||||
H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122
|
||||
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000
|
||||
C(4) 2.180e-03
|
||||
HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170
|
||||
MgHCO3+ 2.196e-04 1.640e-04 -3.658 -3.785 -0.127
|
||||
NaHCO3 1.668e-04 1.948e-04 -3.778 -3.710 0.067
|
||||
MgCO3 8.914e-05 1.041e-04 -4.050 -3.982 0.067
|
||||
NaCO3- 6.719e-05 5.020e-05 -4.173 -4.299 -0.127
|
||||
CaHCO3+ 4.598e-05 3.106e-05 -4.337 -4.508 -0.170
|
||||
CO3-2 3.821e-05 7.960e-06 -4.418 -5.099 -0.681
|
||||
CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067
|
||||
CO2 1.210e-05 1.413e-05 -4.917 -4.850 0.067
|
||||
Ca 1.066e-02
|
||||
Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601
|
||||
CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067
|
||||
CaHCO3+ 4.598e-05 3.106e-05 -4.337 -4.508 -0.170
|
||||
CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067
|
||||
CaOH+ 8.604e-08 6.429e-08 -7.065 -7.192 -0.127
|
||||
CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127
|
||||
Cl 5.657e-01
|
||||
Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205
|
||||
H(0) 5.515e-37
|
||||
H2 2.757e-37 3.221e-37 -36.559 -36.492 0.067
|
||||
K 1.058e-02
|
||||
K+ 1.041e-02 6.495e-03 -1.982 -2.187 -0.205
|
||||
KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127
|
||||
KOH 3.137e-09 3.665e-09 -8.503 -8.436 0.067
|
||||
Mg 5.507e-02
|
||||
Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539
|
||||
MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067
|
||||
MgHCO3+ 2.196e-04 1.640e-04 -3.658 -3.785 -0.127
|
||||
MgCO3 8.914e-05 1.041e-04 -4.050 -3.982 0.067
|
||||
MgOH+ 1.084e-05 8.100e-06 -4.965 -5.092 -0.127
|
||||
Na 4.854e-01
|
||||
Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151
|
||||
NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127
|
||||
NaHCO3 1.668e-04 1.948e-04 -3.778 -3.710 0.067
|
||||
NaCO3- 6.719e-05 5.020e-05 -4.173 -4.299 -0.127
|
||||
NaOH 3.117e-07 3.641e-07 -6.506 -6.439 0.067
|
||||
O(0) 6.614e-20
|
||||
O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067
|
||||
S(6) 2.926e-02
|
||||
SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740
|
||||
MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067
|
||||
NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127
|
||||
CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067
|
||||
KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127
|
||||
HSO4- 2.089e-09 1.561e-09 -8.680 -8.807 -0.127
|
||||
CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127
|
||||
Si 7.382e-05
|
||||
H4SiO4 7.110e-05 8.306e-05 -4.148 -4.081 0.067
|
||||
H3SiO4- 2.720e-06 2.032e-06 -5.565 -5.692 -0.127
|
||||
H2SiO4-2 7.362e-11 2.294e-11 -10.133 -10.639 -0.506
|
||||
OH- 2.674e-006 1.629e-006 -5.573 -5.788 -0.215
|
||||
H+ 7.981e-009 6.026e-009 -8.098 -8.220 -0.122
|
||||
H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000
|
||||
C(4) 2.180e-003
|
||||
HCO3- 1.514e-003 1.023e-003 -2.820 -2.990 -0.170
|
||||
MgHCO3+ 2.196e-004 1.640e-004 -3.658 -3.785 -0.127
|
||||
NaHCO3 1.668e-004 1.948e-004 -3.778 -3.710 0.067
|
||||
MgCO3 8.914e-005 1.041e-004 -4.050 -3.982 0.067
|
||||
NaCO3- 6.719e-005 5.020e-005 -4.173 -4.299 -0.127
|
||||
CaHCO3+ 4.598e-005 3.106e-005 -4.337 -4.508 -0.170
|
||||
CO3-2 3.821e-005 7.960e-006 -4.418 -5.099 -0.681
|
||||
CaCO3 2.725e-005 3.183e-005 -4.565 -4.497 0.067
|
||||
CO2 1.210e-005 1.413e-005 -4.917 -4.850 0.067
|
||||
Ca 1.066e-002
|
||||
Ca+2 9.504e-003 2.380e-003 -2.022 -2.623 -0.601
|
||||
CaSO4 1.083e-003 1.266e-003 -2.965 -2.898 0.067
|
||||
CaHCO3+ 4.598e-005 3.106e-005 -4.337 -4.508 -0.170
|
||||
CaCO3 2.725e-005 3.183e-005 -4.565 -4.497 0.067
|
||||
CaOH+ 8.604e-008 6.429e-008 -7.065 -7.192 -0.127
|
||||
CaHSO4+ 5.979e-011 4.467e-011 -10.223 -10.350 -0.127
|
||||
Cl 5.657e-001
|
||||
Cl- 5.657e-001 3.528e-001 -0.247 -0.452 -0.205
|
||||
H(0) 5.515e-037
|
||||
H2 2.757e-037 3.221e-037 -36.559 -36.492 0.067
|
||||
K 1.058e-002
|
||||
K+ 1.041e-002 6.495e-003 -1.982 -2.187 -0.205
|
||||
KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127
|
||||
KOH 3.137e-009 3.665e-009 -8.503 -8.436 0.067
|
||||
Mg 5.507e-002
|
||||
Mg+2 4.742e-002 1.371e-002 -1.324 -1.863 -0.539
|
||||
MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067
|
||||
MgHCO3+ 2.196e-004 1.640e-004 -3.658 -3.785 -0.127
|
||||
MgCO3 8.914e-005 1.041e-004 -4.050 -3.982 0.067
|
||||
MgOH+ 1.084e-005 8.100e-006 -4.965 -5.092 -0.127
|
||||
Na 4.854e-001
|
||||
Na+ 4.791e-001 3.387e-001 -0.320 -0.470 -0.151
|
||||
NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127
|
||||
NaHCO3 1.668e-004 1.948e-004 -3.778 -3.710 0.067
|
||||
NaCO3- 6.719e-005 5.020e-005 -4.173 -4.299 -0.127
|
||||
NaOH 3.117e-007 3.641e-007 -6.506 -6.439 0.067
|
||||
O(0) 6.614e-020
|
||||
O2 3.307e-020 3.863e-020 -19.481 -19.413 0.067
|
||||
S(6) 2.926e-002
|
||||
SO4-2 1.463e-002 2.664e-003 -1.835 -2.574 -0.740
|
||||
MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067
|
||||
NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127
|
||||
CaSO4 1.083e-003 1.266e-003 -2.965 -2.898 0.067
|
||||
KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127
|
||||
HSO4- 2.089e-009 1.561e-009 -8.680 -8.807 -0.127
|
||||
CaHSO4+ 5.979e-011 4.467e-011 -10.223 -10.350 -0.127
|
||||
Si 7.382e-005
|
||||
H4SiO4 7.110e-005 8.306e-005 -4.148 -4.081 0.067
|
||||
H3SiO4- 2.720e-006 2.032e-006 -5.565 -5.692 -0.127
|
||||
H2SiO4-2 7.362e-011 2.294e-011 -10.133 -10.639 -0.506
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -348,105 +348,105 @@ Using mix 1.
|
||||
|
||||
Mixture 1.
|
||||
|
||||
7.000e-01 Solution 1 Solution after simulation 1.
|
||||
3.000e-01 Solution 2 Seawater
|
||||
7.000e-001 Solution 1 Solution after simulation 1.
|
||||
3.000e-001 Solution 2 Seawater
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 3.189e-03 3.189e-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
|
||||
C 3.189e-003 3.189e-003
|
||||
Ca 4.350e-003 4.350e-003
|
||||
Cl 1.697e-001 1.697e-001
|
||||
K 3.173e-003 3.173e-003
|
||||
Mg 1.652e-002 1.652e-002
|
||||
Na 1.456e-001 1.456e-001
|
||||
S 8.777e-003 8.777e-003
|
||||
Si 2.215e-005 2.215e-005
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.351 Charge balance
|
||||
pe = -1.714 Adjusted to redox equilibrium
|
||||
pe = -1.952 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 18679
|
||||
Density (g/cm3) = 1.00526
|
||||
Activity of water = 0.994
|
||||
Ionic strength = 2.087e-01
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 3.026e-03
|
||||
Total CO2 (mol/kg) = 3.189e-03
|
||||
Ionic strength = 2.087e-001
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 3.026e-003
|
||||
Total CO2 (mol/kg) = 3.189e-003
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = 2.390e-04
|
||||
Electrical balance (eq) = 2.390e-004
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
|
||||
Iterations = 13
|
||||
Total H = 1.110131e+02
|
||||
Total O = 5.554960e+01
|
||||
Iterations = 14
|
||||
Total H = 1.110131e+002
|
||||
Total O = 5.554960e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153
|
||||
H+ 5.603e-08 4.460e-08 -7.252 -7.351 -0.099
|
||||
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000
|
||||
C(-4) 3.792e-25
|
||||
CH4 3.792e-25 3.978e-25 -24.421 -24.400 0.021
|
||||
C(4) 3.189e-03
|
||||
HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129
|
||||
CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021
|
||||
MgHCO3+ 1.545e-04 1.151e-04 -3.811 -3.939 -0.128
|
||||
NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021
|
||||
CaHCO3+ 4.245e-05 3.158e-05 -4.372 -4.501 -0.129
|
||||
MgCO3 9.408e-06 9.871e-06 -5.027 -5.006 0.021
|
||||
CO3-2 6.803e-06 2.082e-06 -5.167 -5.682 -0.514
|
||||
NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128
|
||||
CaCO3 4.166e-06 4.371e-06 -5.380 -5.359 0.021
|
||||
Ca 4.350e-03
|
||||
Ca+2 3.928e-03 1.250e-03 -2.406 -2.903 -0.497
|
||||
CaSO4 3.753e-04 3.938e-04 -3.426 -3.405 0.021
|
||||
CaHCO3+ 4.245e-05 3.158e-05 -4.372 -4.501 -0.129
|
||||
CaCO3 4.166e-06 4.371e-06 -5.380 -5.359 0.021
|
||||
CaOH+ 6.204e-09 4.622e-09 -8.207 -8.335 -0.128
|
||||
CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128
|
||||
Cl 1.697e-01
|
||||
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149
|
||||
H(0) 7.179e-15
|
||||
H2 3.590e-15 3.766e-15 -14.445 -14.424 0.021
|
||||
K 3.173e-03
|
||||
K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149
|
||||
KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128
|
||||
KOH 1.639e-10 1.720e-10 -9.785 -9.764 0.021
|
||||
Mg 1.652e-02
|
||||
Mg+2 1.460e-02 4.968e-03 -1.836 -2.304 -0.468
|
||||
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021
|
||||
MgHCO3+ 1.545e-04 1.151e-04 -3.811 -3.939 -0.128
|
||||
MgCO3 9.408e-06 9.871e-06 -5.027 -5.006 0.021
|
||||
MgOH+ 5.396e-07 4.020e-07 -6.268 -6.396 -0.128
|
||||
Na 1.456e-01
|
||||
Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130
|
||||
NaSO4- 1.138e-03 8.476e-04 -2.944 -3.072 -0.128
|
||||
NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021
|
||||
NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128
|
||||
NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -63.558 -63.537 0.021
|
||||
S(-2) 4.628e-22
|
||||
HS- 3.668e-22 2.581e-22 -21.436 -21.588 -0.153
|
||||
H2S 9.595e-23 1.007e-22 -22.018 -21.997 0.021
|
||||
S-2 2.378e-27 6.990e-28 -26.624 -27.156 -0.532
|
||||
S(6) 8.777e-03
|
||||
SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540
|
||||
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021
|
||||
NaSO4- 1.138e-03 8.476e-04 -2.944 -3.072 -0.128
|
||||
CaSO4 3.753e-04 3.938e-04 -3.426 -3.405 0.021
|
||||
KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128
|
||||
HSO4- 9.193e-09 6.849e-09 -8.037 -8.164 -0.128
|
||||
CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128
|
||||
Si 2.215e-05
|
||||
H4SiO4 2.204e-05 2.313e-05 -4.657 -4.636 0.021
|
||||
H3SiO4- 1.026e-07 7.646e-08 -6.989 -7.117 -0.128
|
||||
H2SiO4-2 3.784e-13 1.166e-13 -12.422 -12.933 -0.511
|
||||
OH- 3.170e-007 2.231e-007 -6.499 -6.651 -0.153
|
||||
H+ 5.603e-008 4.460e-008 -7.252 -7.351 -0.099
|
||||
H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000
|
||||
C(-4) 3.069e-023
|
||||
CH4 3.069e-023 3.220e-023 -22.513 -22.492 0.021
|
||||
C(4) 3.189e-003
|
||||
HCO3- 2.662e-003 1.980e-003 -2.575 -2.703 -0.129
|
||||
CO2 1.904e-004 1.998e-004 -3.720 -3.699 0.021
|
||||
MgHCO3+ 1.545e-004 1.151e-004 -3.811 -3.939 -0.128
|
||||
NaHCO3 1.137e-004 1.192e-004 -3.944 -3.924 0.021
|
||||
CaHCO3+ 4.245e-005 3.158e-005 -4.372 -4.501 -0.129
|
||||
MgCO3 9.408e-006 9.871e-006 -5.027 -5.006 0.021
|
||||
CO3-2 6.803e-006 2.082e-006 -5.167 -5.682 -0.514
|
||||
NaCO3- 5.572e-006 4.151e-006 -5.254 -5.382 -0.128
|
||||
CaCO3 4.166e-006 4.371e-006 -5.380 -5.359 0.021
|
||||
Ca 4.350e-003
|
||||
Ca+2 3.928e-003 1.250e-003 -2.406 -2.903 -0.497
|
||||
CaSO4 3.753e-004 3.938e-004 -3.426 -3.405 0.021
|
||||
CaHCO3+ 4.245e-005 3.158e-005 -4.372 -4.501 -0.129
|
||||
CaCO3 4.166e-006 4.371e-006 -5.380 -5.359 0.021
|
||||
CaOH+ 6.204e-009 4.622e-009 -8.207 -8.335 -0.128
|
||||
CaHSO4+ 1.381e-010 1.029e-010 -9.860 -9.988 -0.128
|
||||
Cl 1.697e-001
|
||||
Cl- 1.697e-001 1.203e-001 -0.770 -0.920 -0.149
|
||||
H(0) 2.153e-014
|
||||
H2 1.077e-014 1.130e-014 -13.968 -13.947 0.021
|
||||
K 3.173e-003
|
||||
K+ 3.140e-003 2.226e-003 -2.503 -2.652 -0.149
|
||||
KSO4- 3.316e-005 2.470e-005 -4.479 -4.607 -0.128
|
||||
KOH 1.639e-010 1.720e-010 -9.785 -9.764 0.021
|
||||
Mg 1.652e-002
|
||||
Mg+2 1.460e-002 4.968e-003 -1.836 -2.304 -0.468
|
||||
MgSO4 1.753e-003 1.839e-003 -2.756 -2.735 0.021
|
||||
MgHCO3+ 1.545e-004 1.151e-004 -3.811 -3.939 -0.128
|
||||
MgCO3 9.408e-006 9.871e-006 -5.027 -5.006 0.021
|
||||
MgOH+ 5.396e-007 4.020e-007 -6.268 -6.396 -0.128
|
||||
Na 1.456e-001
|
||||
Na+ 1.444e-001 1.071e-001 -0.841 -0.970 -0.130
|
||||
NaSO4- 1.138e-003 8.476e-004 -2.944 -3.072 -0.128
|
||||
NaHCO3 1.137e-004 1.192e-004 -3.944 -3.924 0.021
|
||||
NaCO3- 5.572e-006 4.151e-006 -5.254 -5.382 -0.128
|
||||
NaOH 1.503e-008 1.577e-008 -7.823 -7.802 0.021
|
||||
O(0) 0.000e+000
|
||||
O2 0.000e+000 0.000e+000 -64.512 -64.491 0.021
|
||||
S(-2) 3.746e-020
|
||||
HS- 2.969e-020 2.090e-020 -19.527 -19.680 -0.153
|
||||
H2S 7.767e-021 8.149e-021 -20.110 -20.089 0.021
|
||||
S-2 1.925e-025 5.658e-026 -24.716 -25.247 -0.532
|
||||
S(6) 8.777e-003
|
||||
SO4-2 5.478e-003 1.579e-003 -2.261 -2.802 -0.540
|
||||
MgSO4 1.753e-003 1.839e-003 -2.756 -2.735 0.021
|
||||
NaSO4- 1.138e-003 8.476e-004 -2.944 -3.072 -0.128
|
||||
CaSO4 3.753e-004 3.938e-004 -3.426 -3.405 0.021
|
||||
KSO4- 3.316e-005 2.470e-005 -4.479 -4.607 -0.128
|
||||
HSO4- 9.193e-009 6.849e-009 -8.037 -8.164 -0.128
|
||||
CaHSO4+ 1.381e-010 1.029e-010 -9.860 -9.988 -0.128
|
||||
Si 2.215e-005
|
||||
H4SiO4 2.204e-005 2.313e-005 -4.657 -4.636 0.021
|
||||
H3SiO4- 1.026e-007 7.646e-008 -6.989 -7.117 -0.128
|
||||
H2SiO4-2 3.784e-013 1.166e-013 -12.422 -12.933 -0.511
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -455,22 +455,22 @@ Si 2.215e-05
|
||||
Anhydrite -1.34 -5.70 -4.36 CaSO4
|
||||
Aragonite -0.25 -8.58 -8.34 CaCO3
|
||||
Calcite -0.10 -8.58 -8.48 CaCO3
|
||||
CH4(g) -21.54 -24.40 -2.86 CH4
|
||||
CH4(g) -19.63 -22.49 -2.86 CH4
|
||||
Chalcedony -1.08 -4.63 -3.55 SiO2
|
||||
Chrysotile -4.28 27.92 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 -1.13 -5.71 -4.58 CaSO4:2H2O
|
||||
H2(g) -11.27 -14.42 -3.15 H2
|
||||
H2(g) -10.80 -13.95 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
H2S(g) -21.00 -22.00 -1.00 H2S
|
||||
H2S(g) -19.09 -20.09 -1.00 H2S
|
||||
Halite -3.47 -1.89 1.58 NaCl
|
||||
O2(g) -60.64 -63.54 -2.89 O2
|
||||
O2(g) -61.60 -64.49 -2.89 O2
|
||||
Quartz -0.65 -4.63 -3.98 SiO2
|
||||
Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O
|
||||
SiO2(a) -1.92 -4.63 -2.71 SiO2
|
||||
Sulfur -15.61 -10.72 4.88 S
|
||||
Sulfur -14.17 -9.29 4.88 S
|
||||
Talc -2.74 18.66 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
|
||||
@ -508,105 +508,105 @@ Using pure phase assemblage 1.
|
||||
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 -1.571e-02
|
||||
Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03
|
||||
Calcite 0.00 -8.48 -8.48 1.000e+001 9.984e+000 -1.571e-002
|
||||
Dolomite 0.00 -17.09 -17.09 1.000e+001 1.001e+001 7.935e-003
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 3.029e-03 3.029e-03
|
||||
Ca 1.213e-02 1.212e-02
|
||||
Cl 1.697e-01 1.697e-01
|
||||
K 3.173e-03 3.173e-03
|
||||
Mg 8.585e-03 8.585e-03
|
||||
Na 1.456e-01 1.456e-01
|
||||
S 8.777e-03 8.777e-03
|
||||
Si 2.215e-05 2.215e-05
|
||||
C 3.029e-003 3.029e-003
|
||||
Ca 1.213e-002 1.212e-002
|
||||
Cl 1.697e-001 1.697e-001
|
||||
K 3.173e-003 3.173e-003
|
||||
Mg 8.585e-003 8.585e-003
|
||||
Na 1.456e-001 1.456e-001
|
||||
S 8.777e-003 8.777e-003
|
||||
Si 2.215e-005 2.215e-005
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.056 Charge balance
|
||||
pe = -1.420 Adjusted to redox equilibrium
|
||||
pe = -1.546 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 18723
|
||||
Density (g/cm3) = 1.00534
|
||||
Activity of water = 0.994
|
||||
Ionic strength = 2.087e-01
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 2.704e-03
|
||||
Total CO2 (mol/kg) = 3.029e-03
|
||||
Ionic strength = 2.087e-001
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 2.704e-003
|
||||
Total CO2 (mol/kg) = 3.029e-003
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = 2.390e-04
|
||||
Electrical balance (eq) = 2.390e-004
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
|
||||
Iterations = 5
|
||||
Total H = 1.110131e+02
|
||||
Total O = 5.554912e+01
|
||||
Total H = 1.110131e+002
|
||||
Total O = 5.554912e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 1.609e-07 1.132e-07 -6.793 -6.946 -0.153
|
||||
H+ 1.104e-07 8.788e-08 -6.957 -7.056 -0.099
|
||||
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000
|
||||
C(-4) 6.810e-25
|
||||
CH4 6.810e-25 7.146e-25 -24.167 -24.146 0.021
|
||||
C(4) 3.029e-03
|
||||
HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129
|
||||
CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021
|
||||
CaHCO3+ 1.065e-04 7.920e-05 -3.973 -4.101 -0.129
|
||||
NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021
|
||||
MgHCO3+ 7.221e-05 5.380e-05 -4.141 -4.269 -0.128
|
||||
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021
|
||||
CO3-2 3.109e-06 9.513e-07 -5.507 -6.022 -0.514
|
||||
NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128
|
||||
MgCO3 2.232e-06 2.341e-06 -5.651 -5.631 0.021
|
||||
Ca 1.213e-02
|
||||
Ca+2 1.095e-02 3.482e-03 -1.961 -2.458 -0.497
|
||||
CaSO4 1.067e-03 1.119e-03 -2.972 -2.951 0.021
|
||||
CaHCO3+ 1.065e-04 7.920e-05 -3.973 -4.101 -0.129
|
||||
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021
|
||||
CaOH+ 8.774e-09 6.537e-09 -8.057 -8.185 -0.128
|
||||
CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128
|
||||
Cl 1.697e-01
|
||||
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149
|
||||
H(0) 7.202e-15
|
||||
H2 3.601e-15 3.778e-15 -14.444 -14.423 0.021
|
||||
K 3.173e-03
|
||||
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149
|
||||
KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128
|
||||
KOH 8.319e-11 8.729e-11 -10.080 -10.059 0.021
|
||||
Mg 8.585e-03
|
||||
Mg+2 7.582e-03 2.579e-03 -2.120 -2.588 -0.468
|
||||
MgSO4 9.283e-04 9.740e-04 -3.032 -3.011 0.021
|
||||
MgHCO3+ 7.221e-05 5.380e-05 -4.141 -4.269 -0.128
|
||||
MgCO3 2.232e-06 2.341e-06 -5.651 -5.631 0.021
|
||||
MgOH+ 1.422e-07 1.059e-07 -6.847 -6.975 -0.128
|
||||
Na 1.456e-01
|
||||
Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130
|
||||
NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128
|
||||
NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021
|
||||
NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128
|
||||
NaOH 7.627e-09 8.002e-09 -8.118 -8.097 0.021
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -63.561 -63.540 0.021
|
||||
S(-2) 1.131e-21
|
||||
HS- 7.465e-22 5.254e-22 -21.127 -21.280 -0.153
|
||||
H2S 3.847e-22 4.037e-22 -21.415 -21.394 0.021
|
||||
S-2 2.457e-27 7.221e-28 -26.610 -27.141 -0.532
|
||||
S(6) 8.777e-03
|
||||
SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540
|
||||
NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128
|
||||
CaSO4 1.067e-03 1.119e-03 -2.972 -2.951 0.021
|
||||
MgSO4 9.283e-04 9.740e-04 -3.032 -3.011 0.021
|
||||
KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128
|
||||
HSO4- 1.847e-08 1.376e-08 -7.733 -7.861 -0.128
|
||||
CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128
|
||||
Si 2.215e-05
|
||||
H4SiO4 2.210e-05 2.318e-05 -4.656 -4.635 0.021
|
||||
H3SiO4- 5.221e-08 3.890e-08 -7.282 -7.410 -0.128
|
||||
H2SiO4-2 9.772e-14 3.011e-14 -13.010 -13.521 -0.511
|
||||
OH- 1.609e-007 1.132e-007 -6.793 -6.946 -0.153
|
||||
H+ 1.104e-007 8.788e-008 -6.957 -7.056 -0.099
|
||||
H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000
|
||||
C(-4) 6.919e-024
|
||||
CH4 6.919e-024 7.260e-024 -23.160 -23.139 0.021
|
||||
C(4) 3.029e-003
|
||||
HCO3- 2.397e-003 1.783e-003 -2.620 -2.749 -0.129
|
||||
CO2 3.377e-004 3.543e-004 -3.471 -3.451 0.021
|
||||
CaHCO3+ 1.065e-004 7.920e-005 -3.973 -4.101 -0.129
|
||||
NaHCO3 1.023e-004 1.073e-004 -3.990 -3.969 0.021
|
||||
MgHCO3+ 7.221e-005 5.380e-005 -4.141 -4.269 -0.128
|
||||
CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021
|
||||
CO3-2 3.109e-006 9.513e-007 -5.507 -6.022 -0.514
|
||||
NaCO3- 2.546e-006 1.897e-006 -5.594 -5.722 -0.128
|
||||
MgCO3 2.232e-006 2.341e-006 -5.651 -5.631 0.021
|
||||
Ca 1.213e-002
|
||||
Ca+2 1.095e-002 3.482e-003 -1.961 -2.458 -0.497
|
||||
CaSO4 1.067e-003 1.119e-003 -2.972 -2.951 0.021
|
||||
CaHCO3+ 1.065e-004 7.920e-005 -3.973 -4.101 -0.129
|
||||
CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021
|
||||
CaOH+ 8.774e-009 6.537e-009 -8.057 -8.185 -0.128
|
||||
CaHSO4+ 7.734e-010 5.762e-010 -9.112 -9.239 -0.128
|
||||
Cl 1.697e-001
|
||||
Cl- 1.697e-001 1.203e-001 -0.770 -0.920 -0.149
|
||||
H(0) 1.286e-014
|
||||
H2 6.429e-015 6.746e-015 -14.192 -14.171 0.021
|
||||
K 3.173e-003
|
||||
K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.149
|
||||
KSO4- 3.381e-005 2.519e-005 -4.471 -4.599 -0.128
|
||||
KOH 8.319e-011 8.729e-011 -10.080 -10.059 0.021
|
||||
Mg 8.585e-003
|
||||
Mg+2 7.582e-003 2.579e-003 -2.120 -2.588 -0.468
|
||||
MgSO4 9.283e-004 9.740e-004 -3.032 -3.011 0.021
|
||||
MgHCO3+ 7.221e-005 5.380e-005 -4.141 -4.269 -0.128
|
||||
MgCO3 2.232e-006 2.341e-006 -5.651 -5.631 0.021
|
||||
MgOH+ 1.422e-007 1.059e-007 -6.847 -6.975 -0.128
|
||||
Na 1.456e-001
|
||||
Na+ 1.444e-001 1.071e-001 -0.841 -0.970 -0.130
|
||||
NaSO4- 1.160e-003 8.644e-004 -2.935 -3.063 -0.128
|
||||
NaHCO3 1.023e-004 1.073e-004 -3.990 -3.969 0.021
|
||||
NaCO3- 2.546e-006 1.897e-006 -5.594 -5.722 -0.128
|
||||
NaOH 7.627e-009 8.002e-009 -8.118 -8.097 0.021
|
||||
O(0) 0.000e+000
|
||||
O2 0.000e+000 0.000e+000 -64.064 -64.043 0.021
|
||||
S(-2) 1.149e-020
|
||||
HS- 7.584e-021 5.337e-021 -20.120 -20.273 -0.153
|
||||
H2S 3.909e-021 4.101e-021 -20.408 -20.387 0.021
|
||||
S-2 2.496e-026 7.336e-027 -25.603 -26.135 -0.532
|
||||
S(6) 8.777e-003
|
||||
SO4-2 5.588e-003 1.611e-003 -2.253 -2.793 -0.540
|
||||
NaSO4- 1.160e-003 8.644e-004 -2.935 -3.063 -0.128
|
||||
CaSO4 1.067e-003 1.119e-003 -2.972 -2.951 0.021
|
||||
MgSO4 9.283e-004 9.740e-004 -3.032 -3.011 0.021
|
||||
KSO4- 3.381e-005 2.519e-005 -4.471 -4.599 -0.128
|
||||
HSO4- 1.847e-008 1.376e-008 -7.733 -7.861 -0.128
|
||||
CaHSO4+ 7.734e-010 5.762e-010 -9.112 -9.239 -0.128
|
||||
Si 2.215e-005
|
||||
H4SiO4 2.210e-005 2.318e-005 -4.656 -4.635 0.021
|
||||
H3SiO4- 5.221e-008 3.890e-008 -7.282 -7.410 -0.128
|
||||
H2SiO4-2 9.772e-014 3.011e-014 -13.010 -13.521 -0.511
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -615,22 +615,22 @@ Si 2.215e-05
|
||||
Anhydrite -0.89 -5.25 -4.36 CaSO4
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -21.29 -24.15 -2.86 CH4
|
||||
CH4(g) -20.28 -23.14 -2.86 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 -0.68 -5.26 -4.58 CaSO4:2H2O
|
||||
H2(g) -11.27 -14.42 -3.15 H2
|
||||
H2(g) -11.02 -14.17 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
H2S(g) -20.40 -21.39 -1.00 H2S
|
||||
H2S(g) -19.39 -20.39 -1.00 H2S
|
||||
Halite -3.47 -1.89 1.58 NaCl
|
||||
O2(g) -60.65 -63.54 -2.89 O2
|
||||
O2(g) -61.15 -64.04 -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 -15.00 -10.12 4.88 S
|
||||
Sulfur -14.25 -9.37 4.88 S
|
||||
Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
|
||||
@ -667,104 +667,104 @@ Using pure phase assemblage 2.
|
||||
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 -3.992e-05
|
||||
Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -3.992e-005
|
||||
|
||||
-----------------------------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
|
||||
C 3.229e-003 3.229e-003
|
||||
Ca 4.390e-003 4.390e-003
|
||||
Cl 1.697e-001 1.697e-001
|
||||
K 3.173e-003 3.173e-003
|
||||
Mg 1.652e-002 1.652e-002
|
||||
Na 1.456e-001 1.456e-001
|
||||
S 8.777e-003 8.777e-003
|
||||
Si 2.215e-005 2.215e-005
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.442 Charge balance
|
||||
pe = -1.806 Adjusted to redox equilibrium
|
||||
pe = -1.931 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 18683
|
||||
Density (g/cm3) = 1.00527
|
||||
Activity of water = 0.994
|
||||
Ionic strength = 2.088e-01
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = 3.106e-03
|
||||
Total CO2 (mol/kg) = 3.229e-03
|
||||
Ionic strength = 2.088e-001
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = 3.106e-003
|
||||
Total CO2 (mol/kg) = 3.229e-003
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = 2.390e-04
|
||||
Electrical balance (eq) = 2.390e-004
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
|
||||
Iterations = 3
|
||||
Total H = 1.110131e+02
|
||||
Total O = 5.554972e+01
|
||||
Total H = 1.110131e+002
|
||||
Total O = 5.554972e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
OH- 3.915e-07 2.755e-07 -6.407 -6.560 -0.153
|
||||
H+ 4.537e-08 3.612e-08 -7.343 -7.442 -0.099
|
||||
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000
|
||||
C(-4) 3.167e-25
|
||||
CH4 3.167e-25 3.323e-25 -24.499 -24.479 0.021
|
||||
C(4) 3.229e-03
|
||||
HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129
|
||||
MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128
|
||||
CO2 1.576e-04 1.653e-04 -3.803 -3.782 0.021
|
||||
NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021
|
||||
CaHCO3+ 4.376e-05 3.255e-05 -4.359 -4.487 -0.129
|
||||
MgCO3 1.187e-05 1.245e-05 -4.926 -4.905 0.021
|
||||
CO3-2 8.587e-06 2.628e-06 -5.066 -5.580 -0.514
|
||||
NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128
|
||||
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021
|
||||
Ca 4.390e-03
|
||||
Ca+2 3.963e-03 1.261e-03 -2.402 -2.899 -0.497
|
||||
CaSO4 3.784e-04 3.971e-04 -3.422 -3.401 0.021
|
||||
CaHCO3+ 4.376e-05 3.255e-05 -4.359 -4.487 -0.129
|
||||
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021
|
||||
CaOH+ 7.728e-09 5.758e-09 -8.112 -8.240 -0.128
|
||||
CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128
|
||||
Cl 1.697e-01
|
||||
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149
|
||||
H(0) 7.196e-15
|
||||
H2 3.598e-15 3.775e-15 -14.444 -14.423 0.021
|
||||
K 3.173e-03
|
||||
K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149
|
||||
KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128
|
||||
KOH 2.025e-10 2.124e-10 -9.694 -9.673 0.021
|
||||
Mg 1.652e-02
|
||||
Mg+2 1.460e-02 4.966e-03 -1.836 -2.304 -0.468
|
||||
MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021
|
||||
MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128
|
||||
MgCO3 1.187e-05 1.245e-05 -4.926 -4.905 0.021
|
||||
MgOH+ 6.661e-07 4.963e-07 -6.176 -6.304 -0.128
|
||||
Na 1.456e-01
|
||||
Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130
|
||||
NaSO4- 1.137e-03 8.472e-04 -2.944 -3.072 -0.128
|
||||
NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021
|
||||
NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128
|
||||
NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -63.560 -63.539 0.021
|
||||
S(-2) 3.631e-22
|
||||
HS- 2.996e-22 2.109e-22 -21.523 -21.676 -0.153
|
||||
H2S 6.347e-23 6.659e-23 -22.197 -22.177 0.021
|
||||
S-2 2.400e-27 7.052e-28 -26.620 -27.152 -0.532
|
||||
S(6) 8.777e-03
|
||||
SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540
|
||||
MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021
|
||||
NaSO4- 1.137e-03 8.472e-04 -2.944 -3.072 -0.128
|
||||
CaSO4 3.784e-04 3.971e-04 -3.422 -3.401 0.021
|
||||
KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128
|
||||
HSO4- 7.441e-09 5.544e-09 -8.128 -8.256 -0.128
|
||||
CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128
|
||||
Si 2.215e-05
|
||||
H4SiO4 2.202e-05 2.311e-05 -4.657 -4.636 0.021
|
||||
H3SiO4- 1.266e-07 9.432e-08 -6.898 -7.025 -0.128
|
||||
H2SiO4-2 5.766e-13 1.776e-13 -12.239 -12.750 -0.511
|
||||
OH- 3.915e-007 2.755e-007 -6.407 -6.560 -0.153
|
||||
H+ 4.537e-008 3.612e-008 -7.343 -7.442 -0.099
|
||||
H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000
|
||||
C(-4) 3.195e-024
|
||||
CH4 3.195e-024 3.353e-024 -23.495 -23.475 0.021
|
||||
C(4) 3.229e-003
|
||||
HCO3- 2.721e-003 2.024e-003 -2.565 -2.694 -0.129
|
||||
MgHCO3+ 1.579e-004 1.176e-004 -3.802 -3.930 -0.128
|
||||
CO2 1.576e-004 1.653e-004 -3.803 -3.782 0.021
|
||||
NaHCO3 1.161e-004 1.219e-004 -3.935 -3.914 0.021
|
||||
CaHCO3+ 4.376e-005 3.255e-005 -4.359 -4.487 -0.129
|
||||
MgCO3 1.187e-005 1.245e-005 -4.926 -4.905 0.021
|
||||
CO3-2 8.587e-006 2.628e-006 -5.066 -5.580 -0.514
|
||||
NaCO3- 7.033e-006 5.240e-006 -5.153 -5.281 -0.128
|
||||
CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021
|
||||
Ca 4.390e-003
|
||||
Ca+2 3.963e-003 1.261e-003 -2.402 -2.899 -0.497
|
||||
CaSO4 3.784e-004 3.971e-004 -3.422 -3.401 0.021
|
||||
CaHCO3+ 4.376e-005 3.255e-005 -4.359 -4.487 -0.129
|
||||
CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021
|
||||
CaOH+ 7.728e-009 5.758e-009 -8.112 -8.240 -0.128
|
||||
CaHSO4+ 1.128e-010 8.402e-011 -9.948 -10.076 -0.128
|
||||
Cl 1.697e-001
|
||||
Cl- 1.697e-001 1.203e-001 -0.770 -0.920 -0.149
|
||||
H(0) 1.282e-014
|
||||
H2 6.412e-015 6.728e-015 -14.193 -14.172 0.021
|
||||
K 3.173e-003
|
||||
K+ 3.140e-003 2.226e-003 -2.503 -2.652 -0.149
|
||||
KSO4- 3.314e-005 2.469e-005 -4.480 -4.607 -0.128
|
||||
KOH 2.025e-010 2.124e-010 -9.694 -9.673 0.021
|
||||
Mg 1.652e-002
|
||||
Mg+2 1.460e-002 4.966e-003 -1.836 -2.304 -0.468
|
||||
MgSO4 1.752e-003 1.838e-003 -2.757 -2.736 0.021
|
||||
MgHCO3+ 1.579e-004 1.176e-004 -3.802 -3.930 -0.128
|
||||
MgCO3 1.187e-005 1.245e-005 -4.926 -4.905 0.021
|
||||
MgOH+ 6.661e-007 4.963e-007 -6.176 -6.304 -0.128
|
||||
Na 1.456e-001
|
||||
Na+ 1.444e-001 1.071e-001 -0.841 -0.970 -0.130
|
||||
NaSO4- 1.137e-003 8.472e-004 -2.944 -3.072 -0.128
|
||||
NaHCO3 1.161e-004 1.219e-004 -3.935 -3.914 0.021
|
||||
NaCO3- 7.033e-006 5.240e-006 -5.153 -5.281 -0.128
|
||||
NaOH 1.856e-008 1.947e-008 -7.731 -7.711 0.021
|
||||
O(0) 0.000e+000
|
||||
O2 0.000e+000 0.000e+000 -64.062 -64.041 0.021
|
||||
S(-2) 3.664e-021
|
||||
HS- 3.024e-021 2.128e-021 -20.519 -20.672 -0.153
|
||||
H2S 6.404e-022 6.720e-022 -21.194 -21.173 0.021
|
||||
S-2 2.422e-026 7.116e-027 -25.616 -26.148 -0.532
|
||||
S(6) 8.777e-003
|
||||
SO4-2 5.477e-003 1.579e-003 -2.261 -2.802 -0.540
|
||||
MgSO4 1.752e-003 1.838e-003 -2.757 -2.736 0.021
|
||||
NaSO4- 1.137e-003 8.472e-004 -2.944 -3.072 -0.128
|
||||
CaSO4 3.784e-004 3.971e-004 -3.422 -3.401 0.021
|
||||
KSO4- 3.314e-005 2.469e-005 -4.480 -4.607 -0.128
|
||||
HSO4- 7.441e-009 5.544e-009 -8.128 -8.256 -0.128
|
||||
CaHSO4+ 1.128e-010 8.402e-011 -9.948 -10.076 -0.128
|
||||
Si 2.215e-005
|
||||
H4SiO4 2.202e-005 2.311e-005 -4.657 -4.636 0.021
|
||||
H3SiO4- 1.266e-007 9.432e-008 -6.898 -7.025 -0.128
|
||||
H2SiO4-2 5.766e-013 1.776e-013 -12.239 -12.750 -0.511
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -772,23 +772,23 @@ Si 2.215e-05
|
||||
|
||||
Anhydrite -1.34 -5.70 -4.36 CaSO4
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Calcite -0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -21.62 -24.48 -2.86 CH4
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -20.61 -23.47 -2.86 CH4
|
||||
Chalcedony -1.08 -4.63 -3.55 SiO2
|
||||
Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -2.31 -3.78 -1.47 CO2
|
||||
Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2
|
||||
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
|
||||
H2(g) -11.27 -14.42 -3.15 H2
|
||||
H2(g) -11.02 -14.17 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
H2S(g) -21.18 -22.18 -1.00 H2S
|
||||
H2S(g) -20.18 -21.17 -1.00 H2S
|
||||
Halite -3.47 -1.89 1.58 NaCl
|
||||
O2(g) -60.65 -63.54 -2.89 O2
|
||||
O2(g) -61.15 -64.04 -2.89 O2
|
||||
Quartz -0.65 -4.63 -3.98 SiO2
|
||||
Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O
|
||||
SiO2(a) -1.92 -4.63 -2.71 SiO2
|
||||
Sulfur -15.79 -10.90 4.88 S
|
||||
Sulfur -15.03 -10.15 4.88 S
|
||||
Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
|
||||
|
||||
478
ex4.out
478
ex4.out
@ -54,15 +54,15 @@ Initial solution 1. Precipitation from Central Oklahoma
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C(4) 1.092e-05 1.092e-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
|
||||
C(4) 1.092e-005 1.092e-005 Equilibrium with CO2(g)
|
||||
Ca 9.581e-006 9.581e-006
|
||||
Cl 6.657e-006 6.657e-006
|
||||
K 9.207e-007 9.207e-007
|
||||
Mg 1.769e-006 1.769e-006
|
||||
N(-3) 1.485e-005 1.485e-005
|
||||
N(5) 1.692e-005 1.692e-005
|
||||
Na 6.133e-006 6.133e-006
|
||||
S(6) 1.353e-005 1.353e-005
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -71,16 +71,16 @@ Initial solution 1. Precipitation from Central Oklahoma
|
||||
Specific Conductance (uS/cm, 25 oC) = 17
|
||||
Density (g/cm3) = 0.99705
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 8.838e-05
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = -3.185e-05
|
||||
Total CO2 (mol/kg) = 1.092e-05
|
||||
Ionic strength = 8.838e-005
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = -3.185e-005
|
||||
Total CO2 (mol/kg) = 1.092e-005
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = 2.581e-05
|
||||
Electrical balance (eq) = 2.581e-005
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29
|
||||
Iterations = 3
|
||||
Total H = 1.110125e+02
|
||||
Total O = 5.550634e+01
|
||||
Total H = 1.110125e+002
|
||||
Total O = 5.550634e+001
|
||||
|
||||
---------------------------------Redox couples---------------------------------
|
||||
|
||||
@ -93,63 +93,63 @@ Initial solution 1. Precipitation from Central Oklahoma
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005
|
||||
OH- 3.200e-10 3.166e-10 -9.495 -9.500 -0.005
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
|
||||
C(4) 1.092e-05
|
||||
CO2 1.077e-05 1.077e-05 -4.968 -4.968 0.000
|
||||
HCO3- 1.531e-07 1.514e-07 -6.815 -6.820 -0.005
|
||||
CaHCO3+ 1.787e-11 1.768e-11 -10.748 -10.753 -0.005
|
||||
MgHCO3+ 3.025e-12 2.992e-12 -11.519 -11.524 -0.005
|
||||
NaHCO3 5.166e-13 5.166e-13 -12.287 -12.287 0.000
|
||||
CO3-2 2.345e-13 2.246e-13 -12.630 -12.649 -0.019
|
||||
CaCO3 3.452e-15 3.452e-15 -14.462 -14.462 0.000
|
||||
MgCO3 3.619e-16 3.619e-16 -15.441 -15.441 0.000
|
||||
NaCO3- 2.565e-17 2.537e-17 -16.591 -16.596 -0.005
|
||||
Ca 9.581e-06
|
||||
Ca+2 9.557e-06 9.151e-06 -5.020 -5.039 -0.019
|
||||
CaSO4 2.353e-08 2.353e-08 -7.628 -7.628 0.000
|
||||
CaHCO3+ 1.787e-11 1.768e-11 -10.748 -10.753 -0.005
|
||||
CaHSO4+ 4.408e-12 4.360e-12 -11.356 -11.361 -0.005
|
||||
CaOH+ 4.855e-14 4.803e-14 -13.314 -13.319 -0.005
|
||||
CaCO3 3.452e-15 3.452e-15 -14.462 -14.462 0.000
|
||||
Cl 6.657e-06
|
||||
Cl- 6.657e-06 6.585e-06 -5.177 -5.181 -0.005
|
||||
H(0) 1.416e-20
|
||||
H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000
|
||||
K 9.207e-07
|
||||
K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005
|
||||
KSO4- 8.337e-11 8.247e-11 -10.079 -10.084 -0.005
|
||||
KOH 9.984e-17 9.985e-17 -16.001 -16.001 0.000
|
||||
Mg 1.769e-06
|
||||
Mg+2 1.764e-06 1.689e-06 -5.754 -5.772 -0.019
|
||||
MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000
|
||||
MgHCO3+ 3.025e-12 2.992e-12 -11.519 -11.524 -0.005
|
||||
MgOH+ 1.960e-13 1.939e-13 -12.708 -12.712 -0.005
|
||||
MgCO3 3.619e-16 3.619e-16 -15.441 -15.441 0.000
|
||||
N(-3) 1.485e-05
|
||||
NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005
|
||||
NH4SO4- 2.465e-09 2.438e-09 -8.608 -8.613 -0.005
|
||||
NH3 2.646e-10 2.647e-10 -9.577 -9.577 0.000
|
||||
N(5) 1.692e-05
|
||||
NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005
|
||||
Na 6.133e-06
|
||||
Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005
|
||||
NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005
|
||||
NaHCO3 5.166e-13 5.166e-13 -12.287 -12.287 0.000
|
||||
NaOH 1.267e-15 1.267e-15 -14.897 -14.897 0.000
|
||||
NaCO3- 2.565e-17 2.537e-17 -16.591 -16.596 -0.005
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000
|
||||
S(6) 1.353e-05
|
||||
SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019
|
||||
HSO4- 4.006e-08 3.963e-08 -7.397 -7.402 -0.005
|
||||
CaSO4 2.353e-08 2.353e-08 -7.628 -7.628 0.000
|
||||
MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000
|
||||
NH4SO4- 2.465e-09 2.438e-09 -8.608 -8.613 -0.005
|
||||
NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005
|
||||
KSO4- 8.337e-11 8.247e-11 -10.079 -10.084 -0.005
|
||||
CaHSO4+ 4.408e-12 4.360e-12 -11.356 -11.361 -0.005
|
||||
H+ 3.196e-005 3.162e-005 -4.495 -4.500 -0.005
|
||||
OH- 3.200e-010 3.166e-010 -9.495 -9.500 -0.005
|
||||
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
|
||||
C(4) 1.092e-005
|
||||
CO2 1.077e-005 1.077e-005 -4.968 -4.968 0.000
|
||||
HCO3- 1.531e-007 1.514e-007 -6.815 -6.820 -0.005
|
||||
CaHCO3+ 1.787e-011 1.768e-011 -10.748 -10.753 -0.005
|
||||
MgHCO3+ 3.025e-012 2.992e-012 -11.519 -11.524 -0.005
|
||||
NaHCO3 5.166e-013 5.166e-013 -12.287 -12.287 0.000
|
||||
CO3-2 2.345e-013 2.246e-013 -12.630 -12.649 -0.019
|
||||
CaCO3 3.452e-015 3.452e-015 -14.462 -14.462 0.000
|
||||
MgCO3 3.619e-016 3.619e-016 -15.441 -15.441 0.000
|
||||
NaCO3- 2.565e-017 2.537e-017 -16.591 -16.596 -0.005
|
||||
Ca 9.581e-006
|
||||
Ca+2 9.557e-006 9.151e-006 -5.020 -5.039 -0.019
|
||||
CaSO4 2.353e-008 2.353e-008 -7.628 -7.628 0.000
|
||||
CaHCO3+ 1.787e-011 1.768e-011 -10.748 -10.753 -0.005
|
||||
CaHSO4+ 4.408e-012 4.360e-012 -11.356 -11.361 -0.005
|
||||
CaOH+ 4.855e-014 4.803e-014 -13.314 -13.319 -0.005
|
||||
CaCO3 3.452e-015 3.452e-015 -14.462 -14.462 0.000
|
||||
Cl 6.657e-006
|
||||
Cl- 6.657e-006 6.585e-006 -5.177 -5.181 -0.005
|
||||
H(0) 1.416e-020
|
||||
H2 7.079e-021 7.079e-021 -20.150 -20.150 0.000
|
||||
K 9.207e-007
|
||||
K+ 9.206e-007 9.106e-007 -6.036 -6.041 -0.005
|
||||
KSO4- 8.337e-011 8.247e-011 -10.079 -10.084 -0.005
|
||||
KOH 9.984e-017 9.985e-017 -16.001 -16.001 0.000
|
||||
Mg 1.769e-006
|
||||
Mg+2 1.764e-006 1.689e-006 -5.754 -5.772 -0.019
|
||||
MgSO4 5.103e-009 5.103e-009 -8.292 -8.292 0.000
|
||||
MgHCO3+ 3.025e-012 2.992e-012 -11.519 -11.524 -0.005
|
||||
MgOH+ 1.960e-013 1.939e-013 -12.708 -12.712 -0.005
|
||||
MgCO3 3.619e-016 3.619e-016 -15.441 -15.441 0.000
|
||||
N(-3) 1.485e-005
|
||||
NH4+ 1.485e-005 1.469e-005 -4.828 -4.833 -0.005
|
||||
NH4SO4- 2.465e-009 2.438e-009 -8.608 -8.613 -0.005
|
||||
NH3 2.646e-010 2.647e-010 -9.577 -9.577 0.000
|
||||
N(5) 1.692e-005
|
||||
NO3- 1.692e-005 1.674e-005 -4.772 -4.776 -0.005
|
||||
Na 6.133e-006
|
||||
Na+ 6.133e-006 6.066e-006 -5.212 -5.217 -0.005
|
||||
NaSO4- 3.962e-010 3.919e-010 -9.402 -9.407 -0.005
|
||||
NaHCO3 5.166e-013 5.166e-013 -12.287 -12.287 0.000
|
||||
NaOH 1.267e-015 1.267e-015 -14.897 -14.897 0.000
|
||||
NaCO3- 2.565e-017 2.537e-017 -16.591 -16.596 -0.005
|
||||
O(0) 0.000e+000
|
||||
O2 0.000e+000 0.000e+000 -52.080 -52.080 0.000
|
||||
S(6) 1.353e-005
|
||||
SO4-2 1.346e-005 1.289e-005 -4.871 -4.890 -0.019
|
||||
HSO4- 4.006e-008 3.963e-008 -7.397 -7.402 -0.005
|
||||
CaSO4 2.353e-008 2.353e-008 -7.628 -7.628 0.000
|
||||
MgSO4 5.103e-009 5.103e-009 -8.292 -8.292 0.000
|
||||
NH4SO4- 2.465e-009 2.438e-009 -8.608 -8.613 -0.005
|
||||
NaSO4- 3.962e-010 3.919e-010 -9.402 -9.407 -0.005
|
||||
KSO4- 8.337e-011 8.247e-011 -10.079 -10.084 -0.005
|
||||
CaHSO4+ 4.408e-012 4.360e-012 -11.356 -11.361 -0.005
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -179,7 +179,7 @@ Using reaction 1.
|
||||
|
||||
Reaction 1. Irreversible reaction defined in simulation 1.
|
||||
|
||||
5.273e+01 moles of the following reaction have been added:
|
||||
5.273e+001 moles of the following reaction have been added:
|
||||
|
||||
Relative
|
||||
Reactant moles
|
||||
@ -195,14 +195,14 @@ Reaction 1. Irreversible reaction defined in simulation 1.
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 2.183e-04 1.092e-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
|
||||
C 2.183e-004 1.092e-005
|
||||
Ca 1.916e-004 9.581e-006
|
||||
Cl 1.331e-004 6.657e-006
|
||||
K 1.841e-005 9.207e-007
|
||||
Mg 3.536e-005 1.769e-006
|
||||
N 6.352e-004 3.177e-005
|
||||
Na 1.226e-004 6.133e-006
|
||||
S 2.706e-004 1.353e-005
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -211,89 +211,89 @@ Reaction 1. Irreversible reaction defined in simulation 1.
|
||||
Specific Conductance (uS/cm, 25 oC) = 342
|
||||
Density (g/cm3) = 0.99709
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.528e-03
|
||||
Mass of water (kg) = 5.002e-02
|
||||
Total alkalinity (eq/kg) = -7.555e-04
|
||||
Total CO2 (mol/kg) = 2.183e-04
|
||||
Ionic strength = 1.528e-003
|
||||
Mass of water (kg) = 5.002e-002
|
||||
Total alkalinity (eq/kg) = -7.555e-004
|
||||
Total CO2 (mol/kg) = 2.183e-004
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = 2.581e-05
|
||||
Electrical balance (eq) = 2.581e-005
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31
|
||||
Iterations = 32
|
||||
Total H = 5.552525e+00
|
||||
Total O = 2.776344e+00
|
||||
Total H = 5.552525e+000
|
||||
Total O = 2.776344e+000
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
H+ 7.406e-04 7.108e-04 -3.130 -3.148 -0.018
|
||||
OH- 1.472e-11 1.408e-11 -10.832 -10.851 -0.019
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000
|
||||
C(4) 2.183e-04
|
||||
CO2 2.182e-04 2.182e-04 -3.661 -3.661 0.000
|
||||
HCO3- 1.425e-07 1.366e-07 -6.846 -6.865 -0.019
|
||||
CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019
|
||||
MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019
|
||||
NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000
|
||||
CO3-2 1.070e-14 9.010e-15 -13.971 -14.045 -0.074
|
||||
CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000
|
||||
MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000
|
||||
NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019
|
||||
Ca 1.916e-04
|
||||
Ca+2 1.851e-04 1.559e-04 -3.733 -3.807 -0.075
|
||||
CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000
|
||||
CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019
|
||||
CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019
|
||||
CaOH+ 3.801e-14 3.639e-14 -13.420 -13.439 -0.019
|
||||
CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000
|
||||
Cl 1.331e-04
|
||||
Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000
|
||||
K 1.841e-05
|
||||
K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019
|
||||
KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019
|
||||
KOH 8.579e-17 8.582e-17 -16.067 -16.066 0.000
|
||||
Mg 3.536e-05
|
||||
Mg+2 3.396e-05 2.864e-05 -4.469 -4.543 -0.074
|
||||
MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000
|
||||
MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019
|
||||
MgOH+ 1.528e-13 1.463e-13 -12.816 -12.835 -0.019
|
||||
MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -48.438 -48.457 -0.019
|
||||
NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019
|
||||
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000
|
||||
N(0) 4.751e-04
|
||||
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000
|
||||
N(3) 2.623e-15
|
||||
NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019
|
||||
N(5) 1.601e-04
|
||||
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019
|
||||
Na 1.226e-04
|
||||
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019
|
||||
NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019
|
||||
NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000
|
||||
NaOH 1.090e-15 1.090e-15 -14.963 -14.962 0.000
|
||||
NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019
|
||||
O(0) 8.553e-08
|
||||
O2 4.277e-08 4.278e-08 -7.369 -7.369 0.000
|
||||
S(-2) 0.000e+00
|
||||
H2S 0.000e+00 0.000e+00 -126.809 -126.809 0.000
|
||||
HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019
|
||||
S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075
|
||||
S(6) 2.706e-04
|
||||
SO4-2 2.475e-04 2.083e-04 -3.606 -3.681 -0.075
|
||||
HSO4- 1.503e-05 1.439e-05 -4.823 -4.842 -0.019
|
||||
CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000
|
||||
MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000
|
||||
NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019
|
||||
CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019
|
||||
KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019
|
||||
NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019
|
||||
H+ 7.406e-004 7.108e-004 -3.130 -3.148 -0.018
|
||||
OH- 1.472e-011 1.408e-011 -10.832 -10.851 -0.019
|
||||
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
|
||||
C(-4) 0.000e+000
|
||||
CH4 0.000e+000 0.000e+000 -136.693 -136.693 0.000
|
||||
C(4) 2.183e-004
|
||||
CO2 2.182e-004 2.182e-004 -3.661 -3.661 0.000
|
||||
HCO3- 1.425e-007 1.366e-007 -6.846 -6.865 -0.019
|
||||
CaHCO3+ 2.834e-010 2.715e-010 -9.548 -9.566 -0.019
|
||||
MgHCO3+ 4.780e-011 4.576e-011 -10.321 -10.340 -0.019
|
||||
NaHCO3 9.005e-012 9.008e-012 -11.046 -11.045 0.000
|
||||
CO3-2 1.070e-014 9.010e-015 -13.971 -14.045 -0.074
|
||||
CaCO3 2.358e-015 2.359e-015 -14.627 -14.627 0.000
|
||||
MgCO3 2.461e-016 2.462e-016 -15.609 -15.609 0.000
|
||||
NaCO3- 2.056e-017 1.968e-017 -16.687 -16.706 -0.019
|
||||
Ca 1.916e-004
|
||||
Ca+2 1.851e-004 1.559e-004 -3.733 -3.807 -0.075
|
||||
CaSO4 6.474e-006 6.477e-006 -5.189 -5.189 0.000
|
||||
CaHSO4+ 2.817e-008 2.697e-008 -7.550 -7.569 -0.019
|
||||
CaHCO3+ 2.834e-010 2.715e-010 -9.548 -9.566 -0.019
|
||||
CaOH+ 3.801e-014 3.639e-014 -13.420 -13.439 -0.019
|
||||
CaCO3 2.358e-015 2.359e-015 -14.627 -14.627 0.000
|
||||
Cl 1.331e-004
|
||||
Cl- 1.331e-004 1.274e-004 -3.876 -3.895 -0.019
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -42.506 -42.506 0.000
|
||||
K 1.841e-005
|
||||
K+ 1.838e-005 1.759e-005 -4.736 -4.755 -0.019
|
||||
KSO4- 2.689e-008 2.575e-008 -7.570 -7.589 -0.019
|
||||
KOH 8.579e-017 8.582e-017 -16.067 -16.066 0.000
|
||||
Mg 3.536e-005
|
||||
Mg+2 3.396e-005 2.864e-005 -4.469 -4.543 -0.074
|
||||
MgSO4 1.398e-006 1.398e-006 -5.855 -5.854 0.000
|
||||
MgHCO3+ 4.780e-011 4.576e-011 -10.321 -10.340 -0.019
|
||||
MgOH+ 1.528e-013 1.463e-013 -12.816 -12.835 -0.019
|
||||
MgCO3 2.461e-016 2.462e-016 -15.609 -15.609 0.000
|
||||
N(-3) 0.000e+000
|
||||
NH4+ 0.000e+000 0.000e+000 -48.438 -48.457 -0.019
|
||||
NH4SO4- 0.000e+000 0.000e+000 -51.009 -51.028 -0.019
|
||||
NH3 0.000e+000 0.000e+000 -54.553 -54.553 0.000
|
||||
N(0) 4.751e-004
|
||||
N2 2.375e-004 2.376e-004 -3.624 -3.624 0.000
|
||||
N(3) 2.623e-015
|
||||
NO2- 2.623e-015 2.510e-015 -14.581 -14.600 -0.019
|
||||
N(5) 1.601e-004
|
||||
NO3- 1.601e-004 1.532e-004 -3.796 -3.815 -0.019
|
||||
Na 1.226e-004
|
||||
Na+ 1.225e-004 1.173e-004 -3.912 -3.931 -0.019
|
||||
NaSO4- 1.279e-007 1.224e-007 -6.893 -6.912 -0.019
|
||||
NaHCO3 9.005e-012 9.008e-012 -11.046 -11.045 0.000
|
||||
NaOH 1.090e-015 1.090e-015 -14.963 -14.962 0.000
|
||||
NaCO3- 2.056e-017 1.968e-017 -16.687 -16.706 -0.019
|
||||
O(0) 8.553e-008
|
||||
O2 4.277e-008 4.278e-008 -7.369 -7.369 0.000
|
||||
S(-2) 0.000e+000
|
||||
H2S 0.000e+000 0.000e+000 -126.809 -126.809 0.000
|
||||
HS- 0.000e+000 0.000e+000 -130.583 -130.602 -0.019
|
||||
S-2 0.000e+000 0.000e+000 -140.297 -140.372 -0.075
|
||||
S(6) 2.706e-004
|
||||
SO4-2 2.475e-004 2.083e-004 -3.606 -3.681 -0.075
|
||||
HSO4- 1.503e-005 1.439e-005 -4.823 -4.842 -0.019
|
||||
CaSO4 6.474e-006 6.477e-006 -5.189 -5.189 0.000
|
||||
MgSO4 1.398e-006 1.398e-006 -5.855 -5.854 0.000
|
||||
NaSO4- 1.279e-007 1.224e-007 -6.893 -6.912 -0.019
|
||||
CaHSO4+ 2.817e-008 2.697e-008 -7.550 -7.569 -0.019
|
||||
KSO4- 2.689e-008 2.575e-008 -7.570 -7.589 -0.019
|
||||
NH4SO4- 0.000e+000 0.000e+000 -51.009 -51.028 -0.019
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -345,20 +345,20 @@ Using mix 1.
|
||||
|
||||
Mixture 1.
|
||||
|
||||
2.000e+01 Solution 2 Solution after simulation 1.
|
||||
2.000e+001 Solution 2 Solution after simulation 1.
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 2.183e-04 2.184e-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
|
||||
C 2.183e-004 2.184e-004
|
||||
Ca 1.916e-004 1.916e-004
|
||||
Cl 1.331e-004 1.331e-004
|
||||
K 1.841e-005 1.841e-005
|
||||
Mg 3.536e-005 3.537e-005
|
||||
N 6.352e-004 6.354e-004
|
||||
Na 1.226e-004 1.227e-004
|
||||
S 2.706e-004 2.707e-004
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
@ -367,89 +367,89 @@ Mixture 1.
|
||||
Specific Conductance (uS/cm, 25 oC) = 342
|
||||
Density (g/cm3) = 0.99709
|
||||
Activity of water = 1.000
|
||||
Ionic strength = 1.528e-03
|
||||
Mass of water (kg) = 1.000e+00
|
||||
Total alkalinity (eq/kg) = -7.555e-04
|
||||
Total CO2 (mol/kg) = 2.183e-04
|
||||
Ionic strength = 1.528e-003
|
||||
Mass of water (kg) = 1.000e+000
|
||||
Total alkalinity (eq/kg) = -7.555e-004
|
||||
Total CO2 (mol/kg) = 2.183e-004
|
||||
Temperature (deg C) = 25.00
|
||||
Electrical balance (eq) = 5.162e-04
|
||||
Electrical balance (eq) = 5.162e-004
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31
|
||||
Iterations = 0
|
||||
Total H = 1.110505e+02
|
||||
Total O = 5.552687e+01
|
||||
Total H = 1.110505e+002
|
||||
Total O = 5.552687e+001
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log
|
||||
Species Molality Activity Molality Activity Gamma
|
||||
|
||||
H+ 7.406e-04 7.108e-04 -3.130 -3.148 -0.018
|
||||
OH- 1.472e-11 1.408e-11 -10.832 -10.851 -0.019
|
||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000
|
||||
C(4) 2.183e-04
|
||||
CO2 2.182e-04 2.182e-04 -3.661 -3.661 0.000
|
||||
HCO3- 1.425e-07 1.366e-07 -6.846 -6.865 -0.019
|
||||
CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019
|
||||
MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019
|
||||
NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000
|
||||
CO3-2 1.070e-14 9.010e-15 -13.971 -14.045 -0.074
|
||||
CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000
|
||||
MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000
|
||||
NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019
|
||||
Ca 1.916e-04
|
||||
Ca+2 1.851e-04 1.559e-04 -3.733 -3.807 -0.075
|
||||
CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000
|
||||
CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019
|
||||
CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019
|
||||
CaOH+ 3.801e-14 3.639e-14 -13.420 -13.439 -0.019
|
||||
CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000
|
||||
Cl 1.331e-04
|
||||
Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000
|
||||
K 1.841e-05
|
||||
K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019
|
||||
KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019
|
||||
KOH 8.579e-17 8.582e-17 -16.067 -16.066 0.000
|
||||
Mg 3.536e-05
|
||||
Mg+2 3.396e-05 2.864e-05 -4.469 -4.543 -0.074
|
||||
MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000
|
||||
MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019
|
||||
MgOH+ 1.528e-13 1.463e-13 -12.816 -12.835 -0.019
|
||||
MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -48.438 -48.457 -0.019
|
||||
NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019
|
||||
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000
|
||||
N(0) 4.751e-04
|
||||
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000
|
||||
N(3) 2.623e-15
|
||||
NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019
|
||||
N(5) 1.601e-04
|
||||
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019
|
||||
Na 1.226e-04
|
||||
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019
|
||||
NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019
|
||||
NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000
|
||||
NaOH 1.090e-15 1.090e-15 -14.963 -14.962 0.000
|
||||
NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019
|
||||
O(0) 8.553e-08
|
||||
O2 4.277e-08 4.278e-08 -7.369 -7.369 0.000
|
||||
S(-2) 0.000e+00
|
||||
H2S 0.000e+00 0.000e+00 -126.809 -126.809 0.000
|
||||
HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019
|
||||
S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075
|
||||
S(6) 2.706e-04
|
||||
SO4-2 2.475e-04 2.083e-04 -3.606 -3.681 -0.075
|
||||
HSO4- 1.503e-05 1.439e-05 -4.823 -4.842 -0.019
|
||||
CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000
|
||||
MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000
|
||||
NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019
|
||||
CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019
|
||||
KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019
|
||||
NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019
|
||||
H+ 7.406e-004 7.108e-004 -3.130 -3.148 -0.018
|
||||
OH- 1.472e-011 1.408e-011 -10.832 -10.851 -0.019
|
||||
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
|
||||
C(-4) 0.000e+000
|
||||
CH4 0.000e+000 0.000e+000 -136.693 -136.693 0.000
|
||||
C(4) 2.183e-004
|
||||
CO2 2.182e-004 2.182e-004 -3.661 -3.661 0.000
|
||||
HCO3- 1.425e-007 1.366e-007 -6.846 -6.865 -0.019
|
||||
CaHCO3+ 2.834e-010 2.715e-010 -9.548 -9.566 -0.019
|
||||
MgHCO3+ 4.780e-011 4.576e-011 -10.321 -10.340 -0.019
|
||||
NaHCO3 9.005e-012 9.008e-012 -11.046 -11.045 0.000
|
||||
CO3-2 1.070e-014 9.010e-015 -13.971 -14.045 -0.074
|
||||
CaCO3 2.358e-015 2.359e-015 -14.627 -14.627 0.000
|
||||
MgCO3 2.461e-016 2.462e-016 -15.609 -15.609 0.000
|
||||
NaCO3- 2.056e-017 1.968e-017 -16.687 -16.706 -0.019
|
||||
Ca 1.916e-004
|
||||
Ca+2 1.851e-004 1.559e-004 -3.733 -3.807 -0.075
|
||||
CaSO4 6.474e-006 6.477e-006 -5.189 -5.189 0.000
|
||||
CaHSO4+ 2.817e-008 2.697e-008 -7.550 -7.569 -0.019
|
||||
CaHCO3+ 2.834e-010 2.715e-010 -9.548 -9.566 -0.019
|
||||
CaOH+ 3.801e-014 3.639e-014 -13.420 -13.439 -0.019
|
||||
CaCO3 2.358e-015 2.359e-015 -14.627 -14.627 0.000
|
||||
Cl 1.331e-004
|
||||
Cl- 1.331e-004 1.274e-004 -3.876 -3.895 -0.019
|
||||
H(0) 0.000e+000
|
||||
H2 0.000e+000 0.000e+000 -42.506 -42.506 0.000
|
||||
K 1.841e-005
|
||||
K+ 1.838e-005 1.759e-005 -4.736 -4.755 -0.019
|
||||
KSO4- 2.689e-008 2.575e-008 -7.570 -7.589 -0.019
|
||||
KOH 8.579e-017 8.582e-017 -16.067 -16.066 0.000
|
||||
Mg 3.536e-005
|
||||
Mg+2 3.396e-005 2.864e-005 -4.469 -4.543 -0.074
|
||||
MgSO4 1.398e-006 1.398e-006 -5.855 -5.854 0.000
|
||||
MgHCO3+ 4.780e-011 4.576e-011 -10.321 -10.340 -0.019
|
||||
MgOH+ 1.528e-013 1.463e-013 -12.816 -12.835 -0.019
|
||||
MgCO3 2.461e-016 2.462e-016 -15.609 -15.609 0.000
|
||||
N(-3) 0.000e+000
|
||||
NH4+ 0.000e+000 0.000e+000 -48.438 -48.457 -0.019
|
||||
NH4SO4- 0.000e+000 0.000e+000 -51.009 -51.028 -0.019
|
||||
NH3 0.000e+000 0.000e+000 -54.553 -54.553 0.000
|
||||
N(0) 4.751e-004
|
||||
N2 2.375e-004 2.376e-004 -3.624 -3.624 0.000
|
||||
N(3) 2.623e-015
|
||||
NO2- 2.623e-015 2.510e-015 -14.581 -14.600 -0.019
|
||||
N(5) 1.601e-004
|
||||
NO3- 1.601e-004 1.532e-004 -3.796 -3.815 -0.019
|
||||
Na 1.226e-004
|
||||
Na+ 1.225e-004 1.173e-004 -3.912 -3.931 -0.019
|
||||
NaSO4- 1.279e-007 1.224e-007 -6.893 -6.912 -0.019
|
||||
NaHCO3 9.005e-012 9.008e-012 -11.046 -11.045 0.000
|
||||
NaOH 1.090e-015 1.090e-015 -14.963 -14.962 0.000
|
||||
NaCO3- 2.056e-017 1.968e-017 -16.687 -16.706 -0.019
|
||||
O(0) 8.553e-008
|
||||
O2 4.277e-008 4.278e-008 -7.369 -7.369 0.000
|
||||
S(-2) 0.000e+000
|
||||
H2S 0.000e+000 0.000e+000 -126.809 -126.809 0.000
|
||||
HS- 0.000e+000 0.000e+000 -130.583 -130.602 -0.019
|
||||
S-2 0.000e+000 0.000e+000 -140.297 -140.372 -0.075
|
||||
S(6) 2.706e-004
|
||||
SO4-2 2.475e-004 2.083e-004 -3.606 -3.681 -0.075
|
||||
HSO4- 1.503e-005 1.439e-005 -4.823 -4.842 -0.019
|
||||
CaSO4 6.474e-006 6.477e-006 -5.189 -5.189 0.000
|
||||
MgSO4 1.398e-006 1.398e-006 -5.855 -5.854 0.000
|
||||
NaSO4- 1.279e-007 1.224e-007 -6.893 -6.912 -0.019
|
||||
CaHSO4+ 2.817e-008 2.697e-008 -7.550 -7.569 -0.019
|
||||
KSO4- 2.689e-008 2.575e-008 -7.570 -7.589 -0.019
|
||||
NH4SO4- 0.000e+000 0.000e+000 -51.009 -51.028 -0.019
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
|
||||
14
ex5
14
ex5
@ -11,10 +11,22 @@ EQUILIBRIUM_PHASES 1
|
||||
REACTION 1
|
||||
O2 1.0
|
||||
NaCl 0.5
|
||||
0.0 0.001 0.005 0.01 0.05
|
||||
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
|
||||
|
||||
13
ex5.sel
13
ex5.sel
@ -1,7 +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 8.27904 -4.94284 0.0000e+00 1.0000e+01 -3.1538e-08 1.0000e+01 1.1047e-08 9.9995e+00 -4.9340e-04 9.9995e+00 -4.8697e-04 0.0000e+00 0.0000e+00 -6.1283
|
||||
1 react 1 -99 0 2 8.17103 -4.28707 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2766e-04 1.0000e+01 1.4180e-04 0.0000e+00 0.0000e+00 -2.0202
|
||||
1 react 1 -99 0 3 7.98207 -3.97043 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9374e-03 1.0002e+01 2.3951e-03 0.0000e+00 0.0000e+00 -1.0629
|
||||
1 react 1 -99 0 4 7.88418 -3.81741 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5594e-03 1.0005e+01 5.1054e-03 0.0000e+00 0.0000e+00 -0.6499
|
||||
1 react 1 -99 0 5 7.71922 -3.56545 2.5011e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6841e-02 1.0026e+01 2.6489e-02 9.0018e-03 9.0018e-03 -0.0000
|
||||
1 i_soln 1 -99 -99 -99 7 4 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -999.9990
|
||||
1 react 1 -99 0 1 8.27904 -4.94284 0.0000e+000 1.0000e+001 -3.1538e-008 1.0000e+001 1.1047e-008 9.9995e+000 -4.9340e-004 9.9995e+000 -4.8697e-004 0.0000e+000 0.0000e+000 -6.1283
|
||||
1 react 1 -99 0 2 8.17103 -4.28707 5.0000e-004 9.9997e+000 -2.6667e-004 1.0000e+001 2.6666e-004 9.9991e+000 -9.2766e-004 1.0000e+001 1.4180e-004 0.0000e+000 0.0000e+000 -2.0202
|
||||
1 react 1 -99 0 3 7.98207 -3.97043 2.5000e-003 9.9987e+000 -1.3333e-003 1.0001e+001 1.3333e-003 9.9971e+000 -2.9374e-003 1.0002e+001 2.3951e-003 0.0000e+000 0.0000e+000 -1.0629
|
||||
1 react 1 -99 0 4 7.88418 -3.81741 5.0001e-003 9.9973e+000 -2.6667e-003 1.0003e+001 2.6666e-003 9.9944e+000 -5.5594e-003 1.0005e+001 5.1054e-003 0.0000e+000 0.0000e+000 -0.6499
|
||||
1 react 1 -99 0 5 7.72978 -3.58045 1.5001e-002 9.9920e+000 -8.0000e-003 1.0008e+001 7.9999e-003 9.9838e+000 -1.6175e-002 1.0016e+001 1.5822e-002 0.0000e+000 0.0000e+000 -0.0323
|
||||
1 react 1 -99 0 6 7.71922 -3.56545 2.5011e-002 9.9867e+000 -1.3333e-002 1.0013e+001 1.3333e-002 9.9732e+000 -2.6841e-002 1.0026e+001 2.6489e-002 9.0018e-003 9.0018e-003 0.0000
|
||||
|
||||
60
ex6
60
ex6
@ -25,7 +25,7 @@ SELECTED_OUTPUT
|
||||
-si Gibbsite Kaolinite K-mica K-feldspar
|
||||
-equilibrium Gibbsite Kaolinite K-mica K-feldspar
|
||||
END
|
||||
TITLE Example 6A1.--Find amount of K-feldspar dissolved to
|
||||
TITLE Example 6A1.--Find amount of K-feldspar dissolved to
|
||||
reach gibbsite saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
@ -33,8 +33,16 @@ EQUILIBRIUM_PHASES 1
|
||||
Kaolinite 0.0 0.0
|
||||
K-mica 0.0 0.0
|
||||
K-feldspar 0.0 0.0
|
||||
USER_GRAPH 1 Example 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 Example 6A2.--Find amount of K-feldspar dissolved to
|
||||
TITLE Example 6A2.--Find amount of K-feldspar dissolved to
|
||||
reach kaolinite saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
@ -43,7 +51,7 @@ EQUILIBRIUM_PHASES 1
|
||||
K-mica 0.0 0.0
|
||||
K-feldspar 0.0 0.0
|
||||
END
|
||||
TITLE Example 6A3.--Find amount of K-feldspar dissolved to
|
||||
TITLE Example 6A3.--Find amount of K-feldspar dissolved to
|
||||
reach K-mica saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
@ -52,7 +60,7 @@ EQUILIBRIUM_PHASES 1
|
||||
K-mica 0.0 KAlSi3O8 10.0
|
||||
K-feldspar 0.0 0.0
|
||||
END
|
||||
TITLE Example 6A4.--Find amount of K-feldspar dissolved to
|
||||
TITLE Example 6A4.--Find amount of K-feldspar dissolved to
|
||||
reach K-feldspar saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
@ -61,14 +69,14 @@ EQUILIBRIUM_PHASES 1
|
||||
K-mica 0.0 0.0
|
||||
K-feldspar 0.0 KAlSi3O8 10.0
|
||||
END
|
||||
TITLE Example 6A5.--Find point with kaolinite present,
|
||||
TITLE Example 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 Example 6A6.--Find point with K-mica present,
|
||||
TITLE Example 6A6.--Find point with K-mica present,
|
||||
but no kaolinite
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
@ -84,8 +92,11 @@ EQUILIBRIUM_PHASES 1
|
||||
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
|
||||
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 Example 6C.--kinetic calculation
|
||||
SOLUTION 1
|
||||
@ -105,6 +116,7 @@ K-feldspar
|
||||
-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
|
||||
@ -147,7 +159,7 @@ K-feldspar
|
||||
1530 PUT(TOTAL_TIME, i, 1)
|
||||
1540 PUT(LA("K+")-LA("H+"), i, 2)
|
||||
1550 PUT(LA("H4SiO4"), i, 3)
|
||||
1560 RETURN
|
||||
1560 RETURN
|
||||
-end
|
||||
USER_PRINT
|
||||
10 DATA "A: Gibbsite ", "B: Gibbsite -> Kaolinite ", \
|
||||
@ -164,6 +176,36 @@ SELECTED_OUTPUT
|
||||
-file ex6C.sel
|
||||
-reset false
|
||||
USER_PUNCH
|
||||
-head pH+log[K] log[H4SiO4]
|
||||
-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
|
||||
|
||||
42
ex6A-B.sel
42
ex6A-B.sel
@ -1,22 +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 6.99977 4 -1.0000e+03 -6.9998e+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 7.00609 11.4683 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.8037 -10.6810 -14.6840
|
||||
3 react 1 -99 0 1 8.2125 9.89391 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.8580 -5.8610
|
||||
4 react 1 -99 0 1 9.10891 9.06313 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 -0.0000 -0.0000 -2.5471
|
||||
5 react 1 -99 0 1 9.3893 8.68345 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 0.0000 0.0000
|
||||
6 react 1 -99 0 1 8.35402 9.7856 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.5744 -5.5774
|
||||
7 react 1 -99 0 1 9.06998 8.8364 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 -0.0000 -0.0000 -2.1175
|
||||
8 react 1 -99 0 1 7.03143 11.4569 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9542 -13.9572
|
||||
8 react 1 -99 0 2 7.10578 11.2881 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6762 -12.6792
|
||||
8 react 1 -99 0 3 7.24112 11.2405 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.2497 -7.3376 -11.3406
|
||||
8 react 1 -99 0 4 7.45138 11.1879 -6.4952e+00 -7.4514e+00 -6.0195e+00 2.4993e-07 2.4993e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.6491 -5.9254 -9.9284
|
||||
8 react 1 -99 0 5 7.71458 10.9939 -6.1942e+00 -7.7146e+00 -5.7200e+00 5.1299e-07 5.1299e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4627 -8.4657
|
||||
8 react 1 -99 0 6 7.89551 10.7897 -6.0005e+00 -7.8955e+00 -5.5279e+00 8.0811e-07 8.0811e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6658 -3.5117 -7.5147
|
||||
8 react 1 -99 0 7 8.17803 10.6003 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0728 -2.0389 -6.0419
|
||||
8 react 1 -99 0 8 8.48402 9.4054 -5.3990e+00 -8.4840e+00 -5.0858e+00 0.0000e+00 0.0000e+00 1.7119e-06 1.7119e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1092 -0.0000 -1.3229 -5.1076
|
||||
8 react 1 -99 0 9 8.77878 9.15385 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 -0.0000 -0.7276 -3.9737
|
||||
8 react 1 -99 0 10 9.0347 8.80148 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 0.0000 -0.1712 -2.8871
|
||||
8 react 1 -99 0 11 9.07198 9.2997 -4.6640e+00 -9.0720e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.2701e-07 5.2701e-07 1.0204e-05 1.0204e-05 0.0000e+00 0.0000e+00 -0.9334 -0.0000 0.0000 -2.1362
|
||||
8 react 1 -99 0 12 9.2252 8.80391 -4.3726e+00 -9.2252e+00 -3.9889e+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 -1.3543 -0.2964 0.0000 -1.2945
|
||||
8 react 1 -99 0 13 9.30457 8.57 -4.1800e+00 -9.3046e+00 -3.8127e+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 -1.6212 -0.4777 0.0000 -0.7607
|
||||
8 react 1 -99 0 14 9.3893 8.96093 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 -0.0000 -0.0000
|
||||
1 i_soln 1 -99 -99 -99 6.99977 4 -1.0000e+003 -6.9998e+000 -1.0000e+003 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -999.9990 -999.9990 -999.9990 -999.9990
|
||||
2 react 1 -99 0 1 7.00609 11.4683 -7.5735e+000 -7.0061e+000 -7.0969e+000 1.0000e+001 -2.6709e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -3.8037 -10.6810 -14.6840
|
||||
3 react 1 -99 0 1 8.2125 9.89391 -5.6625e+000 -8.2125e+000 -5.1950e+000 1.7820e-006 1.7820e-006 1.0000e+001 -2.1788e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 0.0000 -1.8580 -5.8610
|
||||
4 react 1 -99 0 1 9.10891 9.06313 -4.7009e+000 -9.1089e+000 -4.4670e+000 0.0000e+000 0.0000e+000 9.7149e-006 9.7149e-006 1.0000e+001 -2.0015e-005 0.0000e+000 0.0000e+000 -0.7280 0.0000 0.0000 -2.5471
|
||||
5 react 1 -99 0 1 9.3893 8.71926 -3.9009e+000 -9.3893e+000 -3.5536e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3607e-005 6.3607e-005 9.9998e+000 -1.9088e-004 -2.0015 -0.7202 -0.0000 0.0000
|
||||
6 react 1 -99 0 1 8.35402 9.7856 -5.5204e+000 -8.3540e+000 -5.1950e+000 1.0000e+001 -3.0232e-006 1.0000e+000 1.2370e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.0000 -1.5744 -5.5774
|
||||
7 react 1 -99 0 1 9.06998 8.8364 -4.6620e+000 -9.0700e+000 -4.2522e+000 0.0000e+000 0.0000e+000 1.0000e+001 -3.2683e-005 1.0000e+000 1.0785e-005 0.0000e+000 0.0000e+000 -0.9428 0.0000 0.0000 -2.1175
|
||||
8 react 1 -99 0 1 7.03143 11.4569 -7.3981e+000 -7.0314e+000 -6.9215e+000 1.1865e-008 1.1865e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -3.4530 -9.9542 -13.9572
|
||||
8 react 1 -99 0 2 7.10578 11.2881 -7.0971e+000 -7.1058e+000 -6.6206e+000 4.7135e-008 4.7135e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -2.8512 -8.6762 -12.6792
|
||||
8 react 1 -99 0 3 7.24112 11.2405 -6.7961e+000 -7.2411e+000 -6.3199e+000 1.1602e-007 1.1602e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -2.2497 -7.3376 -11.3406
|
||||
8 react 1 -99 0 4 7.45138 11.1879 -6.4952e+000 -7.4514e+000 -6.0195e+000 2.4993e-007 2.4993e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -1.6491 -5.9254 -9.9284
|
||||
8 react 1 -99 0 5 7.71458 10.9939 -6.1942e+000 -7.7146e+000 -5.7200e+000 5.1299e-007 5.1299e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -1.0500 -4.4627 -8.4657
|
||||
8 react 1 -99 0 6 7.89551 10.7897 -6.0005e+000 -7.8955e+000 -5.5279e+000 8.0811e-007 8.0811e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.6658 -3.5117 -7.5147
|
||||
8 react 1 -99 0 7 8.17803 10.4253 -5.6997e+000 -8.1780e+000 -5.2314e+000 1.6334e-006 1.6334e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -0.0728 -2.0389 -6.0419
|
||||
8 react 1 -99 0 8 8.48402 9.43227 -5.3990e+000 -8.4840e+000 -5.0858e+000 0.0000e+000 0.0000e+000 1.7119e-006 1.7119e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.1092 0.0000 -1.3229 -5.1076
|
||||
8 react 1 -99 0 9 8.77878 9.59586 -5.0983e+000 -8.7788e+000 -4.8166e+000 0.0000e+000 0.0000e+000 3.6945e-006 3.6945e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.3784 0.0000 -0.7276 -3.9737
|
||||
8 react 1 -99 0 10 9.0347 8.80148 -4.7979e+000 -9.0347e+000 -4.5514e+000 0.0000e+000 0.0000e+000 7.7006e-006 7.7006e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.6436 0.0000 -0.1712 -2.8871
|
||||
8 react 1 -99 0 11 9.07198 8.83948 -4.6640e+000 -9.0720e+000 -4.2616e+000 0.0000e+000 0.0000e+000 5.2701e-007 5.2701e-007 1.0204e-005 1.0204e-005 0.0000e+000 0.0000e+000 -0.9334 -0.0000 -0.0000 -2.1362
|
||||
8 react 1 -99 0 12 9.2252 8.69156 -4.3726e+000 -9.2252e+000 -3.9889e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.1273e-005 2.1273e-005 0.0000e+000 0.0000e+000 -1.3543 -0.2964 0.0000 -1.2945
|
||||
8 react 1 -99 0 13 9.30457 8.56999 -4.1800e+000 -9.3046e+000 -3.8127e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.3294e-005 3.3294e-005 0.0000e+000 0.0000e+000 -1.6212 -0.4777 -0.0000 -0.7607
|
||||
8 react 1 -99 0 14 9.3893 8.81787 -3.9009e+000 -9.3893e+000 -3.5536e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3607e-005 6.3607e-005 9.1200e-006 9.1200e-006 -2.0015 -0.7202 -0.0000 0.0000
|
||||
|
||||
24
ex6C.sel
24
ex6C.sel
@ -1,9 +1,17 @@
|
||||
pH+log[K] log[H4SiO4]
|
||||
-6.0002e+00 -1.2524e+01
|
||||
-1.8975e+00 -8.4212e+00
|
||||
-8.5316e-01 -7.3798e+00
|
||||
3.5755e-01 -6.3763e+00
|
||||
2.1823e+00 -5.3818e+00
|
||||
4.1360e+00 -4.6005e+00
|
||||
5.2614e+00 -3.7187e+00
|
||||
5.4884e+00 -3.5536e+00
|
||||
-6.0002e+000 -1.2524e+001
|
||||
-1.8975e+000 -8.4212e+000
|
||||
-8.5316e-001 -7.3798e+000
|
||||
3.5755e-001 -6.3763e+000
|
||||
2.1823e+000 -5.3818e+000
|
||||
4.1360e+000 -4.6005e+000
|
||||
5.2614e+000 -3.7187e+000
|
||||
5.4884e+000 -3.5536e+000
|
||||
8.0000e+000 -6.3924e+000
|
||||
4.4080e+000 -5.1950e+000
|
||||
4.4080e+000 -3.1935e+000
|
||||
-1.0000e+000 -4.9484e-001
|
||||
8.0000e+000 -4.3909e+000
|
||||
4.4080e+000 -3.1935e+000
|
||||
4.4080e+000 -5.1950e+000
|
||||
-1.0000e+000 -5.1950e+000
|
||||
|
||||
78
ex7
78
ex7
@ -1,5 +1,22 @@
|
||||
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
|
||||
@ -23,20 +40,73 @@ GAS_PHASE 1 Fixed-pressure gas phase
|
||||
CO2(g) 0.0
|
||||
CH4(g) 0.0
|
||||
N2(g) 0.0
|
||||
NH3(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 Example 7
|
||||
-headings Fixed_Pressure: CH4 CO2 N2 H2O #Volume
|
||||
-chart_title "Gas Composition as a Result of Organic Decomposition"
|
||||
-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 as a Result of Organic Decomposition"
|
||||
-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 22.5 L
|
||||
# at fixed volume of 23.19 L
|
||||
USE solution 1
|
||||
USE reaction 1
|
||||
GAS_PHASE 1 Fixed volume gas phase
|
||||
-fixed_volume
|
||||
-volume 22.5
|
||||
-volume 23.19
|
||||
CO2(g) 0.0
|
||||
CH4(g) 0.0
|
||||
N2(g) 0.0
|
||||
NH3(g) 0.0
|
||||
H2O(g) 0.0
|
||||
-equilibrate 1
|
||||
USER_GRAPH
|
||||
-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 = 10^SI("CH4(g)") + 10^SI("CO2(g)") + 10^SI("N2(g)") + 10^SI("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
|
||||
|
||||
53
ex7.sel
53
ex7.sel
@ -1,27 +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 -1.5000 -26.1957 -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 -1.3544 -0.4402 -3.8961 -8.3809 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
2 react 2.0000e-03 -1.2453 -0.1392 -3.6436 -8.1826 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
2 react 3.0000e-03 -1.1592 0.0130 -3.5015 -8.0869 1.1000e+00 8.5793e-05 1.9082e-03 5.4061e-06 8.0362e-05 2.4578e-08 6.3856e-13
|
||||
2 react 4.0000e-03 -1.0929 0.0081 -3.3212 -8.0234 1.1000e+00 6.4416e-04 1.4327e-02 4.7279e-05 5.9660e-04 2.7953e-07 5.5492e-12
|
||||
2 react 8.0000e-03 -0.9101 -0.0107 -2.9007 -7.8887 1.1000e+00 2.9972e-03 6.6664e-02 3.3511e-04 2.6587e-03 3.4247e-06 3.5204e-11
|
||||
2 react 1.6000e-02 -0.7156 -0.0438 -2.4738 -7.7606 1.1000e+00 8.2421e-03 1.8332e-01 1.4423e-03 6.7746e-03 2.5169e-05 1.3002e-10
|
||||
2 react 3.2000e-02 -0.5438 -0.0941 -2.0462 -7.6302 1.1000e+00 2.0521e-02 4.5644e-01 5.3332e-03 1.5021e-02 1.6775e-04 4.3718e-10
|
||||
2 react 6.4000e-02 -0.4248 -0.1517 -1.7252 -7.5359 1.1000e+00 4.9404e-02 1.0988e+00 1.6888e-02 3.1671e-02 8.4558e-04 1.3075e-09
|
||||
2 react 1.2500e-01 -0.3613 -0.1954 -1.5662 -7.4966 1.1000e+00 1.0982e-01 2.4427e+00 4.3447e-02 6.3666e-02 2.7111e-03 3.1820e-09
|
||||
2 react 2.5000e-01 -0.3288 -0.2227 -1.4927 -7.4823 1.1000e+00 2.3770e-01 5.2868e+00 1.0135e-01 1.2940e-01 6.9491e-03 7.1171e-09
|
||||
2 react 5.0000e-01 -0.3131 -0.2373 -1.4597 -7.4772 1.1000e+00 4.9570e-01 1.1025e+01 2.1912e-01 2.6094e-01 1.5635e-02 1.5019e-08
|
||||
2 react 1.0000e+00 -0.3055 -0.2448 -1.4443 -7.4751 1.1000e+00 1.0128e+00 2.2527e+01 4.5565e-01 5.2406e-01 3.3103e-02 3.0832e-08
|
||||
3 react 1.0000e-03 -2.7554 -3.2432 -4.4230 -9.1701 2.3652e-03 2.1751e-03 2.2500e+01 1.6151e-03 5.2527e-04 3.4720e-05 6.2162e-10
|
||||
3 react 2.0000e-03 -2.6525 -2.9422 -4.1221 -8.9453 3.4435e-03 3.1668e-03 2.2500e+01 2.0468e-03 1.0505e-03 6.9421e-05 1.0430e-09
|
||||
3 react 3.0000e-03 -2.5681 -2.7661 -3.9462 -8.8230 4.5301e-03 4.1661e-03 2.2500e+01 2.4862e-03 1.5758e-03 1.0409e-04 1.3823e-09
|
||||
3 react 4.0000e-03 -2.4967 -2.6412 -3.8215 -8.7406 5.6217e-03 5.1699e-03 2.2500e+01 2.9303e-03 2.1010e-03 1.3872e-04 1.6713e-09
|
||||
3 react 8.0000e-03 -2.2889 -2.3402 -3.5212 -8.5555 1.0011e-02 9.2068e-03 2.2500e+01 4.7283e-03 4.2016e-03 2.7697e-04 2.5595e-09
|
||||
3 react 1.6000e-02 -2.0415 -2.0392 -3.2214 -8.3855 1.8825e-02 1.7312e-02 2.2500e+01 8.3576e-03 8.4019e-03 5.5233e-04 3.7856e-09
|
||||
3 react 3.2000e-02 -1.7694 -1.7383 -2.9223 -8.2251 3.6471e-02 3.3540e-02 2.2500e+01 1.5640e-02 1.6800e-02 1.0998e-03 5.4762e-09
|
||||
3 react 6.4000e-02 -1.4834 -1.4374 -2.6240 -8.0704 7.1755e-02 6.5989e-02 2.2500e+01 3.0213e-02 3.3590e-02 2.1859e-03 7.8205e-09
|
||||
3 react 1.2500e-01 -1.2004 -1.1468 -2.3367 -7.9240 1.3896e-01 1.2779e-01 2.2500e+01 5.7976e-02 6.5580e-02 4.2353e-03 1.0956e-08
|
||||
3 react 2.5000e-01 -0.9036 -0.8460 -2.0399 -7.7740 2.7653e-01 2.5431e-01 2.2500e+01 1.1482e-01 1.3110e-01 8.3897e-03 1.5474e-08
|
||||
3 react 5.0000e-01 -0.6049 -0.5452 -1.7426 -7.6246 5.5147e-01 5.0716e-01 2.2500e+01 2.2843e-01 2.6209e-01 1.6634e-02 2.1827e-08
|
||||
3 react 1.0000e+00 -0.3050 -0.2442 -1.4438 -7.4749 1.1013e+00 1.0128e+00 2.2500e+01 4.5563e-01 5.2406e-01 3.3101e-02 3.0813e-08
|
||||
1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
|
||||
1 react -99 -1.5000 -26.2042 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
|
||||
2 react 1.0000e-003 -1.3544 -0.4402 -3.8961 -8.3809 1.1000e+000 1.0000e-025 2.2242e-024 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
|
||||
2 react 2.0000e-003 -1.2453 -0.1392 -3.6436 -8.1826 1.1000e+000 1.0000e-025 2.2242e-024 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
|
||||
2 react 3.0000e-003 -1.1597 -0.0002 -3.4911 -8.0864 1.1000e+000 1.3518e-004 3.0067e-003 8.5072e-006 1.2284e-004 3.9667e-008 0.0000e+000
|
||||
2 react 4.0000e-003 -1.0937 -0.0052 -3.3105 -8.0228 1.1000e+000 7.1146e-004 1.5824e-002 5.2128e-005 6.3903e-004 3.1639e-007 0.0000e+000
|
||||
2 react 8.0000e-003 -0.9117 -0.0244 -2.8894 -7.8877 1.1000e+000 3.1430e-003 6.9907e-002 3.5018e-004 2.7009e-003 3.6858e-006 0.0000e+000
|
||||
2 react 1.6000e-002 -0.7186 -0.0582 -2.4625 -7.7593 1.1000e+000 8.5745e-003 1.9071e-001 1.4900e-003 6.8168e-003 2.6875e-005 0.0000e+000
|
||||
2 react 3.2000e-002 -0.5494 -0.1092 -2.0389 -7.6301 1.1000e+000 2.1309e-002 4.7395e-001 5.4678e-003 1.5065e-002 1.7712e-004 0.0000e+000
|
||||
2 react 6.4000e-002 -0.4332 -0.1665 -1.7268 -7.5391 1.1000e+000 5.1202e-002 1.1388e+000 1.7167e-002 3.1724e-002 8.7314e-004 0.0000e+000
|
||||
2 react 1.2500e-001 -0.3717 -0.2093 -1.5737 -7.5017 1.1000e+000 1.1352e-001 2.5248e+000 4.3849e-002 6.3726e-002 2.7539e-003 0.0000e+000
|
||||
2 react 2.5000e-001 -0.3402 -0.2359 -1.5030 -7.4881 1.1000e+000 2.4517e-001 5.4531e+000 1.0183e-001 1.2946e-001 7.0001e-003 0.0000e+000
|
||||
2 react 5.0000e-001 -0.3250 -0.2501 -1.4711 -7.4832 1.1000e+000 5.1067e-001 1.1358e+001 2.1964e-001 2.6101e-001 1.5690e-002 0.0000e+000
|
||||
2 react 1.0000e+000 -0.3176 -0.2574 -1.4562 -7.4813 1.1000e+000 1.0428e+000 2.3193e+001 4.5620e-001 5.2412e-001 3.3161e-002 0.0000e+000
|
||||
3 i_gas -99 -1.5000 -999.9990 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
|
||||
3 react 1.0000e-003 -1.4934 -3.2570 -4.4500 -9.6620 6.3591e-002 6.0274e-002 2.3190e+001 3.0429e-002 5.2448e-004 3.3633e-005 0.0000e+000
|
||||
3 react 2.0000e-003 -1.4870 -2.9559 -4.1477 -9.4003 6.4661e-002 6.1288e-002 2.3190e+001 3.0885e-002 1.0491e-003 6.7465e-005 0.0000e+000
|
||||
3 react 3.0000e-003 -1.4806 -2.7798 -3.9709 -9.2483 6.5731e-002 6.2303e-002 2.3190e+001 3.1341e-002 1.5738e-003 1.0135e-004 0.0000e+000
|
||||
3 react 4.0000e-003 -1.4744 -2.6548 -3.8456 -9.1411 6.6802e-002 6.3317e-002 2.3190e+001 3.1797e-002 2.0985e-003 1.3526e-004 0.0000e+000
|
||||
3 react 8.0000e-003 -1.4501 -2.3538 -3.5438 -8.8864 7.1083e-002 6.7376e-002 2.3190e+001 3.3621e-002 4.1973e-003 2.7100e-004 0.0000e+000
|
||||
3 react 1.6000e-002 -1.4054 -2.0527 -3.2424 -8.6396 7.9647e-002 7.5493e-002 2.3190e+001 3.7269e-002 8.3949e-003 5.4244e-004 0.0000e+000
|
||||
3 react 3.2000e-002 -1.3278 -1.7517 -2.9416 -8.4054 9.6771e-002 9.1724e-002 2.3190e+001 4.4564e-002 1.6789e-002 1.0843e-003 0.0000e+000
|
||||
3 react 6.4000e-002 -1.2048 -1.4507 -2.6416 -8.1887 1.3101e-001 1.2417e-001 2.3190e+001 5.9149e-002 3.3575e-002 2.1633e-003 0.0000e+000
|
||||
3 react 1.2500e-001 -1.0375 -1.1601 -2.3528 -7.9980 1.9622e-001 1.8599e-001 2.3190e+001 8.6937e-002 6.5561e-002 4.2062e-003 0.0000e+000
|
||||
3 react 2.5000e-001 -0.8189 -0.8592 -2.0546 -7.8181 3.2976e-001 3.1256e-001 2.3190e+001 1.4384e-001 1.3108e-001 8.3591e-003 0.0000e+000
|
||||
3 react 5.0000e-001 -0.5658 -0.5583 -1.7563 -7.6510 5.9669e-001 5.6557e-001 2.3190e+001 2.5759e-001 2.6209e-001 1.6614e-002 0.0000e+000
|
||||
3 react 1.0000e+000 -0.2909 -0.2573 -1.4568 -7.4916 1.1305e+000 1.0715e+000 2.3190e+001 4.8506e-001 5.2408e-001 3.3109e-002 0.0000e+000
|
||||
|
||||
255
ex8
255
ex8
@ -1,183 +1,104 @@
|
||||
TITLE Example 8.--Sorption of zinc on hydrous
|
||||
iron oxides.
|
||||
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
|
||||
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
|
||||
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.
|
||||
-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.
|
||||
USE solution none
|
||||
-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
|
||||
Fix_H+
|
||||
H+ = H+
|
||||
log_k 0.0
|
||||
END
|
||||
#
|
||||
# Zn = 1e-7
|
||||
#
|
||||
SELECTED_OUTPUT
|
||||
-file ex8.sel
|
||||
-molalities Zn+2 Hfo_wOZn+ Hfo_sOZn+
|
||||
USE solution 1
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.0 NaOH 10.0
|
||||
-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
|
||||
USE solution 1
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.25 NaOH 10.0
|
||||
END
|
||||
USE solution 1
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.5 NaOH 10.0
|
||||
END
|
||||
USE solution 1
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.75 NaOH 10.0
|
||||
END
|
||||
USE solution 1
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.0 NaOH 10.0
|
||||
END
|
||||
USE solution 1
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.25 NaOH 10.0
|
||||
END
|
||||
USE solution 1
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.5 NaOH 10.0
|
||||
END
|
||||
USE solution 1
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.75 NaOH 10.0
|
||||
END
|
||||
USE solution 1
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.0 NaOH 10.0
|
||||
END
|
||||
USE solution 1
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.25 NaOH 10.0
|
||||
END
|
||||
USE solution 1
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.5 NaOH 10.0
|
||||
END
|
||||
USE solution 1
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.75 NaOH 10.0
|
||||
END
|
||||
USE solution 1
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -8.0 NaOH 10.0
|
||||
USER_GRAPH 1
|
||||
-detach
|
||||
END
|
||||
#
|
||||
# Zn = 1e-4
|
||||
#
|
||||
USE solution 2
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.0 NaOH 10.0
|
||||
END
|
||||
USE solution 2
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.25 NaOH 10.0
|
||||
END
|
||||
USE solution 2
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.5 NaOH 10.0
|
||||
END
|
||||
USE solution 2
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -5.75 NaOH 10.0
|
||||
END
|
||||
USE solution 2
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.0 NaOH 10.0
|
||||
END
|
||||
USE solution 2
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.25 NaOH 10.0
|
||||
END
|
||||
USE solution 2
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.5 NaOH 10.0
|
||||
END
|
||||
USE solution 2
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -6.75 NaOH 10.0
|
||||
END
|
||||
USE solution 2
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.0 NaOH 10.0
|
||||
END
|
||||
USE solution 2
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.25 NaOH 10.0
|
||||
END
|
||||
USE solution 2
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.5 NaOH 10.0
|
||||
END
|
||||
USE solution 2
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -7.75 NaOH 10.0
|
||||
END
|
||||
USE solution 2
|
||||
USE surface 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Fix_H+ -8.0 NaOH 10.0
|
||||
END
|
||||
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
|
||||
54
ex8.sel
54
ex8.sel
@ -1,27 +1,27 @@
|
||||
sim state soln dist_x time step pH pe m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+
|
||||
2 react 1 -99 0 1 5 15.0946 9.9667e-08 1.3194e-11 3.1498e-10
|
||||
3 react 1 -99 0 1 5.25 14.8089 9.9093e-08 3.6118e-11 8.6216e-10
|
||||
4 react 1 -99 0 1 5.5 14.5232 9.7567e-08 9.7221e-11 2.3200e-09
|
||||
5 react 1 -99 0 1 5.75 14.2374 9.3657e-08 2.5418e-10 6.0611e-09
|
||||
6 react 1 -99 0 1 6 13.9517 8.4476e-08 6.2406e-10 1.4855e-08
|
||||
7 react 1 -99 0 1 6.25 13.666 6.6695e-08 1.3446e-09 3.1897e-08
|
||||
8 react 1 -99 0 1 6.5 13.3803 4.2322e-08 2.3406e-09 5.5265e-08
|
||||
9 react 1 -99 0 1 6.75 13.0946 2.1052e-08 3.2179e-09 7.5665e-08
|
||||
10 react 1 -99 0 1 7 12.8089 8.7494e-09 3.7289e-09 8.7472e-08
|
||||
11 react 1 -99 0 1 7.25 12.5232 3.3000e-09 3.9564e-09 9.2708e-08
|
||||
12 react 1 -99 0 1 7.5 12.2374 1.1903e-09 4.0447e-09 9.4740e-08
|
||||
13 react 1 -99 0 1 7.75 11.9517 4.2114e-10 4.0771e-09 9.5483e-08
|
||||
14 react 1 -99 0 1 8 11.666 1.4799e-10 4.0887e-09 9.5749e-08
|
||||
15 react 2 -99 0 1 5 15.0946 9.9686e-05 1.3187e-08 2.9620e-07
|
||||
16 react 2 -99 0 1 5.25 14.8089 9.9220e-05 3.6081e-08 7.3494e-07
|
||||
17 react 2 -99 0 1 5.5 14.5231 9.8300e-05 9.7297e-08 1.5866e-06
|
||||
18 react 2 -99 0 1 5.75 14.2374 9.6947e-05 2.5891e-07 2.7658e-06
|
||||
19 react 2 -99 0 1 6 13.9517 9.5437e-05 6.8302e-07 3.8297e-06
|
||||
20 react 2 -99 0 1 6.25 13.666 9.3651e-05 1.7815e-06 4.4782e-06
|
||||
21 react 2 -99 0 1 6.5 13.3803 9.0584e-05 4.4798e-06 4.7815e-06
|
||||
22 react 2 -99 0 1 6.75 13.0945 8.4566e-05 1.0266e-05 4.9051e-06
|
||||
23 react 2 -99 0 1 7 12.8089 7.4581e-05 2.0039e-05 4.9534e-06
|
||||
24 react 2 -99 0 1 7.25 12.5232 6.1786e-05 3.2572e-05 4.9732e-06
|
||||
25 react 2 -99 0 1 7.5 12.2374 4.8388e-05 4.5601e-05 4.9823e-06
|
||||
26 react 2 -99 0 1 7.75 11.9514 3.5918e-05 5.7508e-05 4.9871e-06
|
||||
27 react 2 -99 0 1 8 11.666 2.5127e-05 6.7404e-05 4.9897e-06
|
||||
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 -1.21115e-005 0.0999426 0.999998 -0.000112296 -0.0561802 9.9667e-008 1.3194e-011 3.1498e-010
|
||||
6 react 1 -99 0 1 5.25 14.8089 -99 25.000 -6.80917e-006 0.0999508 0.999998 -9.67118e-005 -0.0483798 9.9093e-008 3.6118e-011 8.6216e-010
|
||||
7 react 1 -99 0 1 5.5 14.5232 -99 25.000 -3.82614e-006 0.0999584 0.999998 -8.21703e-005 -0.0411024 9.7567e-008 9.7221e-011 2.3200e-009
|
||||
8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.14636e-006 0.0999652 0.999999 -6.89133e-005 -0.0344687 9.3657e-008 2.5418e-010 6.0611e-009
|
||||
9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19766e-006 0.0999713 0.999999 -5.70276e-005 -0.028522 8.4476e-008 6.2406e-010 1.4855e-008
|
||||
10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.56922e-007 0.0999766 0.999999 -4.64966e-005 -0.0232538 6.6695e-008 1.3446e-009 3.1897e-008
|
||||
11 react 1 -99 0 1 6.5 13.3803 -99 25.000 -3.39973e-007 0.0999813 0.999999 -3.72384e-005 -0.0186227 4.2322e-008 2.3406e-009 5.5265e-008
|
||||
12 react 1 -99 0 1 6.75 13.0946 -99 25.000 -1.38865e-007 0.0999854 0.999999 -2.91306e-005 -0.0145674 2.1052e-008 3.2179e-009 7.5665e-008
|
||||
13 react 1 -99 0 1 7 12.8089 -99 25.000 1.49123e-008 0.0999891 1 -2.20259e-005 -0.0110142 8.7494e-009 3.7289e-009 8.7472e-008
|
||||
14 react 1 -99 0 1 7.25 12.5232 -99 25.000 1.73752e-007 0.0999923 1 -1.57575e-005 -0.00787937 3.3000e-009 3.9564e-009 9.2708e-008
|
||||
15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.91767e-007 0.0999953 1 -1.01388e-005 -0.00506966 1.1903e-009 4.0447e-009 9.4740e-008
|
||||
16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.43222e-007 0.0999982 1 -4.96513e-006 -0.00248261 4.2114e-010 4.0771e-009 9.5483e-008
|
||||
17 react 1 -99 0 1 8 11.666 -99 25.000 1.34783e-006 0.100001 1 -1.78819e-008 -8.94082e-006 1.4799e-010 4.0887e-009 9.5749e-008
|
||||
20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21069e-005 0.100042 0.999998 -0.000112395 -0.0562298 9.9686e-005 1.3187e-008 2.9620e-007
|
||||
21 react 2 -99 0 1 5.25 14.8089 -99 25.000 -6.8002e-006 0.10005 0.999998 -9.69284e-005 -0.0484882 9.9220e-005 3.6081e-008 7.3494e-007
|
||||
22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.80989e-006 0.100056 0.999998 -8.26283e-005 -0.0413315 9.8300e-005 9.7297e-008 1.5866e-006
|
||||
23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1175e-006 0.100062 0.999999 -6.97307e-005 -0.0348777 9.6947e-005 2.5891e-007 2.7658e-006
|
||||
24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14663e-006 0.100066 0.999999 -5.82348e-005 -0.029126 9.5437e-005 6.8302e-007 3.8297e-006
|
||||
25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.666e-007 0.100069 0.999999 -4.81332e-005 -0.0240725 9.3651e-005 1.7815e-006 4.4782e-006
|
||||
26 react 2 -99 0 1 6.5 13.3803 -99 25.000 -1.80895e-007 0.100071 1 -3.9588e-005 -0.019798 9.0584e-005 4.4798e-006 4.7815e-006
|
||||
27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.36074e-007 0.100068 1 -3.28951e-005 -0.0164503 8.4566e-005 1.0266e-005 4.9051e-006
|
||||
28 react 2 -99 0 1 7 12.8089 -99 25.000 4.76212e-007 0.10006 1 -2.82078e-005 -0.0141059 7.4581e-005 2.0039e-005 4.9534e-006
|
||||
29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.32114e-007 0.100049 1 -2.51381e-005 -0.0125706 6.1786e-005 3.2572e-005 4.9732e-006
|
||||
30 react 2 -99 0 1 7.5 12.2374 -99 25.000 1.64293e-006 0.100037 1 -2.28968e-005 -0.0114497 4.8388e-005 4.5601e-005 4.9823e-006
|
||||
31 react 2 -99 0 1 7.75 11.9515 -99 25.000 2.85258e-006 0.100026 1 -2.08203e-005 -0.0104111 3.5918e-005 5.7508e-005 4.9871e-006
|
||||
32 react 2 -99 0 1 8 11.666 -99 25.000 4.98504e-006 0.100017 1 -1.85571e-005 -0.00927929 2.5127e-005 6.7404e-005 4.9897e-006
|
||||
|
||||
29
ex9
29
ex9
@ -106,22 +106,33 @@ 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 = 10^(SI("O2(g)"))
|
||||
40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME
|
||||
200 SAVE moles
|
||||
-end
|
||||
-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")
|
||||
-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_tri")*1e6, TOT("Fe_di")*1e6
|
||||
30 GRAPH_SY -LA("H+")
|
||||
-end
|
||||
END
|
||||
|
||||
24
ex9.sel
24
ex9.sel
@ -1,13 +1,13 @@
|
||||
Days Fe(2) Fe(3) pH si_goethite
|
||||
0.0000e+00 1.0000e+02 0.0000e+00 7.0000e+00 -9.9990e+01
|
||||
1.1574e-03 9.8942e+01 1.0578e+00 6.0476e+00 6.6424e+00
|
||||
5.7870e-03 9.8206e+01 1.7942e+00 5.8097e+00 6.6543e+00
|
||||
4.1667e-02 9.6592e+01 3.4082e+00 5.5247e+00 6.6602e+00
|
||||
1.6667e-01 9.4639e+01 5.3610e+00 5.3268e+00 6.6620e+00
|
||||
4.1667e-01 9.2764e+01 7.2360e+00 5.1975e+00 6.6627e+00
|
||||
1.0000e+00 9.0358e+01 9.6422e+00 5.0750e+00 6.6632e+00
|
||||
2.0000e+00 8.7896e+01 1.2104e+01 4.9790e+00 6.6635e+00
|
||||
4.0000e+00 8.4808e+01 1.5192e+01 4.8840e+00 6.6638e+00
|
||||
6.0000e+00 8.2651e+01 1.7349e+01 4.8290e+00 6.6639e+00
|
||||
8.0000e+00 8.0939e+01 1.9061e+01 4.7903e+00 6.6640e+00
|
||||
1.0000e+01 7.9498e+01 2.0502e+01 4.7605e+00 6.6640e+00
|
||||
0.0000e+000 1.0000e+002 0.0000e+000 7.0000e+000 -9.9990e+001
|
||||
1.1574e-003 9.8942e+001 1.0578e+000 6.0476e+000 6.6424e+000
|
||||
5.7870e-003 9.8206e+001 1.7942e+000 5.8097e+000 6.6543e+000
|
||||
4.1667e-002 9.6592e+001 3.4082e+000 5.5247e+000 6.6602e+000
|
||||
1.6667e-001 9.4639e+001 5.3610e+000 5.3268e+000 6.6620e+000
|
||||
4.1667e-001 9.2764e+001 7.2360e+000 5.1975e+000 6.6627e+000
|
||||
1.0000e+000 9.0358e+001 9.6422e+000 5.0750e+000 6.6632e+000
|
||||
2.0000e+000 8.7896e+001 1.2104e+001 4.9790e+000 6.6635e+000
|
||||
4.0000e+000 8.4808e+001 1.5192e+001 4.8840e+000 6.6638e+000
|
||||
6.0000e+000 8.2651e+001 1.7349e+001 4.8290e+000 6.6639e+000
|
||||
8.0000e+000 8.0939e+001 1.9061e+001 4.7903e+000 6.6640e+000
|
||||
1.0000e+001 7.9498e+001 2.0502e+001 4.7605e+000 6.6640e+000
|
||||
|
||||
250
radial
Normal file
250
radial
Normal file
@ -0,0 +1,250 @@
|
||||
|
||||
|
||||
PRINT ; -reset false; -echo_input true; -user_print true
|
||||
# filter cells at tracer-in side...
|
||||
SOLUTION 4; -water 1.3963e-003
|
||||
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
|
||||
|
||||
|
||||
# cells in Opalinus Clay...
|
||||
SOLUTION 5; -water 7.7322e-005
|
||||
pH 7.6; pe 14 O2(g) -1.0; temp 23
|
||||
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
|
||||
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
|
||||
SURFACE 5; -equil 5;
|
||||
Su_ 5.0965e-004 5.2840e+005 6.6087e-004
|
||||
Su_ii 7.4371e-006
|
||||
Su_fes 6.9841e-007
|
||||
-Donnan 1.6711e-009
|
||||
EXCHANGE 5; -equil 5;
|
||||
X 6.2290e-004
|
||||
|
||||
SOLUTION 6; -water 9.5113e-005
|
||||
pH 7.6; pe 14 O2(g) -1.0; temp 23
|
||||
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
|
||||
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
|
||||
SURFACE 6; -equil 6;
|
||||
Su_ 6.2692e-004 5.2840e+005 8.1293e-004
|
||||
Su_ii 9.1484e-006
|
||||
Su_fes 8.5911e-007
|
||||
-Donnan 1.6711e-009
|
||||
EXCHANGE 6; -equil 6;
|
||||
X 7.6624e-004
|
||||
|
||||
SOLUTION 7; -water 1.1291e-004
|
||||
pH 7.6; pe 14 O2(g) -1.0; temp 23
|
||||
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
|
||||
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
|
||||
SURFACE 7; -equil 7;
|
||||
Su_ 7.4419e-004 5.2840e+005 9.6500e-004
|
||||
Su_ii 1.0860e-005
|
||||
Su_fes 1.0198e-006
|
||||
-Donnan 1.6711e-009
|
||||
EXCHANGE 7; -equil 7;
|
||||
X 9.0957e-004
|
||||
|
||||
SOLUTION 8; -water 1.3070e-004
|
||||
pH 7.6; pe 14 O2(g) -1.0; temp 23
|
||||
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
|
||||
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
|
||||
SURFACE 8; -equil 8;
|
||||
Su_ 8.6146e-004 5.2840e+005 1.1171e-003
|
||||
Su_ii 1.2571e-005
|
||||
Su_fes 1.1805e-006
|
||||
-Donnan 1.6711e-009
|
||||
EXCHANGE 8; -equil 8;
|
||||
X 1.0529e-003
|
||||
|
||||
SOLUTION 9; -water 1.4849e-004
|
||||
pH 7.6; pe 14 O2(g) -1.0; temp 23
|
||||
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
|
||||
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
|
||||
SURFACE 9; -equil 9;
|
||||
Su_ 9.7873e-004 5.2840e+005 1.2691e-003
|
||||
Su_ii 1.4282e-005
|
||||
Su_fes 1.3412e-006
|
||||
-Donnan 1.6711e-009
|
||||
EXCHANGE 9; -equil 9;
|
||||
X 1.1962e-003
|
||||
|
||||
SOLUTION 10; -water 1.6628e-004
|
||||
pH 7.6; pe 14 O2(g) -1.0; temp 23
|
||||
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
|
||||
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
|
||||
SURFACE 10; -equil 10;
|
||||
Su_ 1.0960e-003 5.2840e+005 1.4212e-003
|
||||
Su_ii 1.5994e-005
|
||||
Su_fes 1.5019e-006
|
||||
-Donnan 1.6711e-009
|
||||
EXCHANGE 10; -equil 10;
|
||||
X 1.3396e-003
|
||||
|
||||
SOLUTION 11; -water 1.8407e-004
|
||||
pH 7.6; pe 14 O2(g) -1.0; temp 23
|
||||
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
|
||||
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
|
||||
SURFACE 11; -equil 11;
|
||||
Su_ 1.2133e-003 5.2840e+005 1.5733e-003
|
||||
Su_ii 1.7705e-005
|
||||
Su_fes 1.6626e-006
|
||||
-Donnan 1.6711e-009
|
||||
EXCHANGE 11; -equil 11;
|
||||
X 1.4829e-003
|
||||
|
||||
SOLUTION 12; -water 2.0186e-004
|
||||
pH 7.6; pe 14 O2(g) -1.0; temp 23
|
||||
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
|
||||
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
|
||||
SURFACE 12; -equil 12;
|
||||
Su_ 1.3305e-003 5.2840e+005 1.7253e-003
|
||||
Su_ii 1.9416e-005
|
||||
Su_fes 1.8233e-006
|
||||
-Donnan 1.6711e-009
|
||||
EXCHANGE 12; -equil 12;
|
||||
X 1.6262e-003
|
||||
|
||||
SOLUTION 13; -water 2.1966e-004
|
||||
pH 7.6; pe 14 O2(g) -1.0; temp 23
|
||||
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
|
||||
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
|
||||
SURFACE 13; -equil 13;
|
||||
Su_ 1.4478e-003 5.2840e+005 1.8774e-003
|
||||
Su_ii 2.1127e-005
|
||||
Su_fes 1.9840e-006
|
||||
-Donnan 1.6711e-009
|
||||
EXCHANGE 13; -equil 13;
|
||||
X 1.7696e-003
|
||||
|
||||
SOLUTION 14; -water 2.3745e-004
|
||||
pH 7.6; pe 14 O2(g) -1.0; temp 23
|
||||
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
|
||||
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
|
||||
SURFACE 14; -equil 14;
|
||||
Su_ 1.5651e-003 5.2840e+005 2.0295e-003
|
||||
Su_ii 2.2839e-005
|
||||
Su_fes 2.1448e-006
|
||||
-Donnan 1.6711e-009
|
||||
EXCHANGE 14; -equil 14;
|
||||
X 1.9129e-003
|
||||
|
||||
SOLUTION 15; -water 2.5524e-004
|
||||
pH 7.6; pe 14 O2(g) -1.0; temp 23
|
||||
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
|
||||
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
|
||||
SURFACE 15; -equil 15;
|
||||
Su_ 1.6824e-003 5.2840e+005 2.1815e-003
|
||||
Su_ii 2.4550e-005
|
||||
Su_fes 2.3055e-006
|
||||
-Donnan 1.6711e-009
|
||||
EXCHANGE 15; -equil 15;
|
||||
X 2.0562e-003
|
||||
|
||||
|
||||
# tracer-out filter cells...
|
||||
SOLUTION 16; -water 5.0266e-003
|
||||
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
|
||||
|
||||
# outside solution...
|
||||
SOLUTION 17; -water 2.0000e-001
|
||||
pH 7.6; pe 14 O2(g) -1.0; temp 23
|
||||
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
|
||||
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
|
||||
END
|
||||
|
||||
PHASES
|
||||
A_Hto
|
||||
Hto = Hto; log_k -15
|
||||
A_Na_tr
|
||||
Na_trCl = Na_tr+ + Cl-; log_k -14
|
||||
A_Cl_tr
|
||||
NaCl_tr = Na+ + Cl_tr-; log_k -14
|
||||
A_Cs
|
||||
CsCl = Cs+ + Cl-; log_k -13
|
||||
EQUILIBRIUM_PHASES 17;
|
||||
A_Hto 0 0
|
||||
END
|
||||
|
||||
# mixing factors...
|
||||
MIX 3; 4 6.6932e-004
|
||||
MIX 4; 5 1.9640e-004
|
||||
MIX 5; 6 1.5725e-004
|
||||
MIX 6; 7 1.8971e-004
|
||||
MIX 7; 8 2.2216e-004
|
||||
MIX 8; 9 2.5461e-004
|
||||
MIX 9; 10 2.8706e-004
|
||||
MIX 10; 11 3.1951e-004
|
||||
MIX 11; 12 3.5196e-004
|
||||
MIX 12; 13 3.8441e-004
|
||||
MIX 13; 14 4.1686e-004
|
||||
MIX 14; 15 4.4931e-004
|
||||
MIX 15; 16 7.7653e-004
|
||||
MIX 16; 17 4.2533e-003
|
||||
END
|
||||
TRANSPORT
|
||||
-warnings true
|
||||
-shifts 1120
|
||||
-flow diff; -cells 1; -bcon 1 2; -stag 15
|
||||
-time 1.5429e+003
|
||||
-multi_D true 2.5000e-009 1.5900e-001 0.0 9.9000e-001
|
||||
-interlayer_D false 0.04 0.0 750
|
||||
-punch_fr 14; -punch_c 17
|
||||
USER_GRAPH 1 Example 21
|
||||
|
||||
-chart_title " Hto Diffusion to Outer Cell"
|
||||
-plot_csv_file Hto_rad.csv
|
||||
-axis_scale x_axis 0 20
|
||||
-axis_titles "TIME, IN DAYS" "FLUX, IN 1e-15 MOL/M2/S" "ACCUMULATED MASS, IN 1e-11 MOL"
|
||||
-plot_concentration_vs time
|
||||
10 days = total_time / (3600 * 24)
|
||||
20 IF INSTR("Hto", "C") THEN mm = 1 ELSE mm = 1e-3
|
||||
30 s1 = 1.0000e+015 * mm
|
||||
40 s2 = 1e+011 * mm
|
||||
50 a = equi("A_Hto") * s2
|
||||
60 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)
|
||||
70 dt = get(1)
|
||||
80 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) * s1 / s2 / dt / 8.2988e-003, color = Green, symbol = None
|
||||
90 put(a, 2)
|
||||
100 plot_xy days, equi("A_Hto") * s2, y_axis = 2, color = Red, symbol = None
|
||||
END
|
||||
TRANSPORT
|
||||
-shifts 0
|
||||
-punch_fr 2; -punch_c 3-17
|
||||
USER_GRAPH 1; -detach
|
||||
USER_GRAPH 5 Example 21
|
||||
|
||||
-chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2"
|
||||
-axis_scale x_axis 0 2.2220e+001
|
||||
-axis_scale y_axis 0 1.2000e-006
|
||||
-axis_scale sy_axis 0 1.2000e-006
|
||||
-axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"
|
||||
-headings Hto_free Hto_tot
|
||||
-plot_concentration_vs x
|
||||
-initial_solutions true
|
||||
10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)
|
||||
20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60
|
||||
30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-003
|
||||
40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-003
|
||||
50 GOTO 200
|
||||
60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-003 + 0.5 * 1.7109e-003
|
||||
70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-003 ELSE GOTO 90
|
||||
80 GOTO 200
|
||||
90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-003 + 0.5 * 1.6000e-003
|
||||
100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-003
|
||||
110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-003
|
||||
200 y1 = TOT("Hto")
|
||||
210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus
|
||||
220 IF cell_no = 3 THEN put(y1, 15)
|
||||
230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400
|
||||
240 y2 = SYS("Hto") / (tot("water") + edl("water"))
|
||||
250 REM y2 = y2 / 1.4281e+001# conc / kg solid
|
||||
260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2
|
||||
270 IF (cell_no > 6) THEN GOTO 400
|
||||
280 IF 1 THEN plot_xy 1.8000e+000, get(15), color = Black, symbol = None
|
||||
290 IF 1 THEN plot_xy 2.0620e+001, get(15), color = Black, symbol = None
|
||||
300 put(0, 15)
|
||||
400 put(xval, 14)
|
||||
END
|
||||
Loading…
x
Reference in New Issue
Block a user