mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
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Remove input files.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7232 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
d90103c291
commit
3b6ccb6e07
@ -1,53 +0,0 @@
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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
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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
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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
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10.50 1.162E+00
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11.00 5.939E-01
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11.50 1.150E+00
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12.00 6.763E-01
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12.50 1.136E+00
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13.00 7.578E-01
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13.51 1.127E+00
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14.02 8.406E-01
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14.51 1.117E+00
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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
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17.00 1.080E+00
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17.50 1.135E+00
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18.00 1.161E+00
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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
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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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@ -1,801 +0,0 @@
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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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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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85.00 1.893E-01
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88.00 1.806E-02
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89.50 1.838E-01
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91.00 2.201E-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
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99.00 2.993E-01
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100.00 3.864E-02
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101.00 3.404E-01
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102.00 4.352E-02
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103.50 9.918E-01
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105.00 6.485E-02
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106.00 9.313E-01
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108.00 9.768E-01
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109.00 9.222E-02
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110.50 8.721E-01
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112.00 1.110E-01
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113.00 1.065E+00
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114.00 1.262E-01
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116.00 1.424E-01
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117.50 1.297E+00
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123.00 2.052E-01
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124.50 1.360E+00
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126.00 2.345E-01
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127.00 1.286E+00
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131.50 1.295E+00
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133.00 2.990E-01
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134.00 1.377E+00
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135.00 3.188E-01
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136.00 1.293E+00
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138.50 1.494E+00
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147.00 4.423E-01
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199.00 1.637E+00
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204.00 1.658E+00
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206.00 1.630E+00
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207.04 1.152E+00
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210.04 1.190E+00
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211.00 1.646E+00
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212.04 1.214E+00
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219.04 1.300E+00
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220.00 1.704E+00
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222.50 1.812E+00
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229.50 1.799E+00
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231.03 1.450E+00
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232.00 1.855E+00
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239.04 1.528E+00
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242.04 1.567E+00
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243.50 1.905E+00
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249.04 1.663E+00
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250.54 1.429E+00
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252.55 1.177E+00
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253.05 1.703E+00
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253.50 1.942E+00
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254.04 1.716E+00
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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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267.00 1.687E+00
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268.04 1.893E+00
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269.00 1.691E+00
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270.04 1.917E+00
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271.50 1.815E+00
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273.04 1.956E+00
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274.00 1.819E+00
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275.04 1.982E+00
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276.00 1.735E+00
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277.04 2.007E+00
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278.50 1.745E+00
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280.04 2.044E+00
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281.00 1.734E+00
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282.04 2.069E+00
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283.00 1.714E+00
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284.04 2.094E+00
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285.50 1.816E+00
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287.04 2.133E+00
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288.00 1.756E+00
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289.04 2.158E+00
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290.00 1.788E+00
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294.04 2.222E+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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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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319.04 2.536E+00
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325.00 1.685E+00
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351.00 1.698E+00
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353.00 1.677E+00
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355.50 1.713E+00
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357.05 3.012E+00
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358.00 1.656E+00
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359.04 3.036E+00
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360.00 1.674E+00
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369.50 1.800E+00
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374.00 1.610E+00
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382.04 3.313E+00
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385.04 3.348E+00
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386.00 1.480E+00
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|
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||||
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524.54
|
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540.00 1.166E+00
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584.00 1.112E+00
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||||
586.50 1.063E+00
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||||
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||||
589.00 9.930E-01
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||||
590.04 5.271E+00
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||||
591.00 1.031E+00
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592.04 5.286E+00
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593.50 1.057E+00
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595.00 5.308E+00
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596.00 1.051E+00
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||||
597.04 5.323E+00
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||||
598.00 1.069E+00
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||||
599.04 5.339E+00
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||||
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
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||||
609.04 5.412E+00
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||||
610.00 1.000E+00
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||||
611.04 5.427E+00
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612.00 1.042E+00
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||||
613.04 5.442E+00
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||||
616.03 5.442E+00
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||||
617.00 1.055E+00
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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
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||||
625.04 5.507E+00
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||||
626.00 8.862E-01
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627.04 5.519E+00
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630.04 5.540E+00
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631.00 9.365E-01
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632.04 5.553E+00
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633.00 9.439E-01
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635.50 9.761E-01
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637.04 5.588E+00
|
||||
638.00 8.832E-01
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||||
639.04 5.600E+00
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||||
640.00 9.137E-01
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641.04 5.613E+00
|
||||
642.50 9.707E-01
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644.04 5.634E+00
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645.04 8.443E-01
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646.04 5.646E+00
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647.04 9.198E-01
|
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648.04 5.660E+00
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649.54 9.103E-01
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651.04 5.679E+00
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652.04 8.442E-01
|
||||
653.05 5.691E+00
|
||||
654.05 8.348E-01
|
||||
655.05 5.703E+00
|
||||
656.55 9.148E-01
|
||||
658.04 5.723E+00
|
||||
659.13 7.723E-01
|
||||
660.22 5.735E+00
|
||||
661.23 8.116E-01
|
||||
662.25 5.747E+00
|
||||
663.64 9.802E-01
|
||||
665.04 5.766E+00
|
||||
666.06 8.063E-01
|
||||
667.07 5.778E+00
|
||||
668.06 8.226E-01
|
||||
669.04 5.790E+00
|
||||
670.54 8.852E-01
|
||||
672.04 5.809E+00
|
||||
673.04 8.038E-01
|
||||
674.03 5.820E+00
|
||||
675.03 8.313E-01
|
||||
676.03 5.832E+00
|
||||
677.53 8.790E-01
|
||||
679.03 5.851E+00
|
||||
680.03 7.948E-01
|
||||
681.02 5.863E+00
|
||||
682.03 7.621E-01
|
||||
683.03 5.873E+00
|
||||
684.51 8.423E-01
|
||||
685.99 5.891E+00
|
||||
686.99 7.931E-01
|
||||
687.99 5.903E+00
|
||||
689.99 5.903E+00
|
||||
691.49 9.960E-01
|
||||
692.99 5.924E+00
|
||||
693.99 8.246E-01
|
||||
694.99 5.936E+00
|
||||
695.99 7.912E-01
|
||||
696.99 5.947E+00
|
||||
698.49 8.024E-01
|
||||
699.99 5.965E+00
|
||||
700.99 5.142E-01
|
||||
701.99 5.972E+00
|
||||
702.99 8.000E-01
|
||||
703.99 5.983E+00
|
||||
705.49 9.041E-01
|
||||
706.99 6.003E+00
|
||||
707.99 7.968E-01
|
||||
708.99 6.014E+00
|
||||
709.99 7.209E-02
|
||||
710.99 6.015E+00
|
||||
712.49 9.086E-01
|
||||
713.99 6.035E+00
|
||||
714.82 9.951E-01
|
||||
715.66 6.047E+00
|
||||
716.66 8.417E-01
|
||||
717.66 6.059E+00
|
||||
719.16 9.133E-01
|
||||
720.66 6.078E+00
|
||||
721.88 5.271E-02
|
||||
723.10 6.079E+00
|
||||
724.05 9.361E-01
|
||||
724.99 6.092E+00
|
||||
726.49 8.504E-01
|
||||
727.99 6.110E+00
|
||||
728.99 7.858E-01
|
||||
729.99 6.122E+00
|
||||
730.99 7.782E-01
|
||||
731.99 6.133E+00
|
||||
733.49 8.172E-01
|
||||
734.99 6.150E+00
|
||||
735.99 7.887E-01
|
||||
736.99 6.162E+00
|
||||
737.99 6.992E-03
|
||||
738.99 6.162E+00
|
||||
740.54 7.817E-02
|
||||
742.09 6.164E+00
|
||||
743.04 1.005E+00
|
||||
743.99 6.177E+00
|
||||
745.10 7.845E-01
|
||||
746.20 6.190E+00
|
||||
748.10 7.686E-01
|
||||
749.99 6.211E+00
|
||||
751.49 7.646E-01
|
||||
752.99 6.227E+00
|
||||
754.49 7.791E-01
|
||||
755.99 6.244E+00
|
||||
756.99 7.564E-01
|
||||
757.99 6.255E+00
|
||||
758.99 7.822E-01
|
||||
760.00 6.266E+00
|
||||
761.49 7.940E-01
|
||||
762.99 6.283E+00
|
||||
763.99 7.571E-01
|
||||
764.99 6.294E+00
|
||||
765.99 7.782E-01
|
||||
766.99 6.305E+00
|
||||
768.49 7.647E-01
|
||||
769.99 6.321E+00
|
||||
770.99 7.411E-01
|
||||
771.99 6.332E+00
|
||||
772.99 7.232E-01
|
||||
773.99 6.342E+00
|
||||
775.59 7.029E-01
|
||||
777.20 6.359E+00
|
||||
778.09 7.520E-01
|
||||
778.99 6.368E+00
|
||||
779.99 6.869E-01
|
||||
780.99 6.378E+00
|
||||
782.49 7.461E-01
|
||||
783.99 6.394E+00
|
||||
785.00 6.974E-01
|
||||
786.01 6.404E+00
|
||||
787.02 6.725E-01
|
||||
788.04 6.414E+00
|
||||
789.52 7.365E-01
|
||||
790.99 6.430E+00
|
||||
791.99 6.839E-01
|
||||
792.99 6.439E+00
|
||||
793.99 6.734E-01
|
||||
794.99 6.449E+00
|
||||
796.49 7.218E-01
|
||||
797.99 6.465E+00
|
||||
798.99 7.068E-01
|
||||
799.99 6.475E+00
|
||||
800.99 7.003E-01
|
||||
801.99 6.485E+00
|
||||
803.49 7.270E-01
|
||||
804.99 6.500E+00
|
||||
805.99 6.711E-01
|
||||
806.99 6.510E+00
|
||||
807.99 6.775E-01
|
||||
808.99 6.520E+00
|
||||
810.49 7.074E-01
|
||||
811.99 6.535E+00
|
||||
813.49 5.252E-01
|
||||
814.99 6.546E+00
|
||||
815.49 6.667E-01
|
||||
815.99 6.551E+00
|
||||
817.49 6.992E-01
|
||||
818.99 6.566E+00
|
||||
819.99 6.833E-01
|
||||
821.00 6.576E+00
|
||||
821.99 6.751E-01
|
||||
822.99 6.586E+00
|
||||
824.49 6.595E-01
|
||||
825.99 6.600E+00
|
||||
827.99 4.070E-01
|
||||
829.99 6.611E+00
|
||||
831.49 6.776E-01
|
||||
832.99 6.626E+00
|
||||
833.99 6.391E-01
|
||||
834.99 6.635E+00
|
||||
835.99 6.460E-01
|
||||
836.99 6.644E+00
|
||||
838.49 6.736E-01
|
||||
839.99 6.659E+00
|
||||
840.99 6.419E-01
|
||||
841.99 6.668E+00
|
||||
842.99 6.230E-01
|
||||
843.99 6.677E+00
|
||||
845.49 6.350E-01
|
||||
846.99 6.691E+00
|
||||
847.99 6.280E-01
|
||||
848.99 6.700E+00
|
||||
849.99 3.630E-01
|
||||
850.99 6.705E+00
|
||||
852.49 5.023E-01
|
||||
853.99 6.716E+00
|
||||
854.99 5.993E-01
|
||||
855.99 6.724E+00
|
||||
856.99 5.771E-01
|
||||
857.99 6.733E+00
|
||||
859.49 5.930E-01
|
||||
860.99 6.745E+00
|
||||
861.99 5.935E-01
|
||||
862.99 6.754E+00
|
||||
863.99 5.673E-01
|
||||
864.99 6.762E+00
|
||||
866.49 6.000E-01
|
||||
867.99 6.775E+00
|
||||
869.03 5.514E-01
|
||||
870.08 6.783E+00
|
||||
871.03 5.790E-01
|
||||
871.99 6.791E+00
|
||||
873.49 5.716E-01
|
||||
874.99 6.803E+00
|
||||
875.99 6.915E-01
|
||||
876.99 6.813E+00
|
||||
877.99 7.004E-01
|
||||
878.99 6.823E+00
|
||||
880.49 5.804E-01
|
||||
881.99 6.836E+00
|
||||
882.99 5.453E-01
|
||||
884.00 6.844E+00
|
||||
884.99 5.473E-01
|
||||
885.99 6.851E+00
|
||||
887.49 5.446E-01
|
||||
888.99 6.863E+00
|
||||
889.99 5.250E-01
|
||||
890.99 6.871E+00
|
||||
891.99 5.421E-01
|
||||
892.99 6.878E+00
|
||||
894.49 5.285E-01
|
||||
895.99 6.890E+00
|
||||
896.99 5.263E-01
|
||||
897.99 6.897E+00
|
||||
898.99 5.299E-01
|
||||
899.99 6.905E+00
|
||||
901.51 5.257E-01
|
||||
903.03 6.916E+00
|
||||
904.03 5.245E-01
|
||||
905.03 6.924E+00
|
||||
906.03 5.255E-01
|
||||
907.03 6.932E+00
|
||||
908.53 5.400E-01
|
||||
910.03 6.943E+00
|
||||
911.03 5.284E-01
|
||||
912.03 6.951E+00
|
||||
913.03 4.999E-01
|
||||
914.03 6.958E+00
|
||||
915.53 5.273E-01
|
||||
917.03 6.969E+00
|
||||
918.03 5.093E-01
|
||||
919.03 6.977E+00
|
||||
920.03 4.789E-01
|
||||
921.03 6.983E+00
|
||||
922.53 4.931E-01
|
||||
924.03 6.994E+00
|
||||
925.03 4.842E-01
|
||||
926.03 7.001E+00
|
||||
927.03 4.731E-01
|
||||
928.03 7.008E+00
|
||||
929.53 4.994E-01
|
||||
931.03 7.018E+00
|
||||
932.03 4.866E-01
|
||||
933.03 7.025E+00
|
||||
934.03 4.919E-01
|
||||
935.03 7.033E+00
|
||||
936.53 4.958E-01
|
||||
938.03 7.043E+00
|
||||
939.03 4.942E-01
|
||||
940.03 7.050E+00
|
||||
941.03 4.917E-01
|
||||
942.03 7.057E+00
|
||||
|
Can't render this file because it has a wrong number of fields in line 2.
|
@ -1,39 +0,0 @@
|
||||
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
|
||||
|
@ -1,168 +0,0 @@
|
||||
CFG1 :=`uname`
|
||||
CFG :=$(shell echo $(CFG1) | sed "s/CYGWIN.*/CYGWIN/")
|
||||
|
||||
INPUT=../examples
|
||||
PHREEQCDAT=../database/phreeqc.dat
|
||||
WATEQ4FDAT=../database/wateq4f.dat
|
||||
PITZERDAT=../database/pitzer.dat
|
||||
|
||||
PHREEQC=../src/Class_release/phreeqcpp
|
||||
#PHREEQC=../src/Class_debug/phreeqcpp
|
||||
|
||||
ifeq ($(CFG), CYGWIN)
|
||||
PHREEQC=/cygdrive/c/Programs/phreeqc3-trunk/Class_release/phreeqcpp.exe
|
||||
#PHREEQC=/cygdrive/c/Programs/phreeqc3-trunk/ClrClass_release/phreeqcpp.exe
|
||||
#PHREEQC=/cygdrive/c/Programs/phreeqc3-trunk/Class_debug/phreeqcpp.exe
|
||||
endif
|
||||
|
||||
all: ex1.out ex2.out ex2b.out ex3.out ex4.out ex5.out ex6.out ex7.out ex8.out ex9.out \
|
||||
ex10.out ex11.out ex12.out ex12a.out ex13a.out ex13b.out ex13c.out ex13ac.out \
|
||||
ex14.out ex15.out ex15a.out ex15b.out ex16.out ex17.out ex17b.out ex18.out \
|
||||
ex19.out ex19b.out ex20a.out ex20b.out ex21.out ex22.out
|
||||
|
||||
ex1.out: $(INPUT)/ex1 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex1 ex1.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex1.log
|
||||
|
||||
ex2.out: $(INPUT)/ex2 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex2 ex2.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex2.log
|
||||
|
||||
ex2b.out: $(INPUT)/ex2b $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex2b ex2b.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex2b.log
|
||||
|
||||
ex3.out: $(INPUT)/ex3 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex3 ex3.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex3.log
|
||||
|
||||
ex4.out: $(INPUT)/ex4 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex4 ex4.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex4.log
|
||||
|
||||
ex5.out: $(INPUT)/ex5 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex5 ex5.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex5.log
|
||||
|
||||
ex6.out: $(INPUT)/ex6 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex6 ex6.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex6.log
|
||||
|
||||
ex7.out: $(INPUT)/ex7 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex7 ex7.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex7.log
|
||||
|
||||
ex8.out: $(INPUT)/ex8 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex8 ex8.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex8.log
|
||||
|
||||
ex9.out: $(INPUT)/ex9 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex9 ex9.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex9.log
|
||||
|
||||
ex10.out: $(INPUT)/ex10 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex10 ex10.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex10.log
|
||||
|
||||
ex11.out: $(INPUT)/ex11 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex11 ex11.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex11.log
|
||||
|
||||
ex12.out: $(INPUT)/ex12 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex12 ex12.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex12.log
|
||||
|
||||
ex12a.out: $(INPUT)/ex12a $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex12a ex12a.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex12a.log
|
||||
|
||||
ex13a.out: $(INPUT)/ex13a $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex13a ex13a.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex13a.log
|
||||
|
||||
ex13b.out: $(INPUT)/ex13b $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex13b ex13b.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex13b.log
|
||||
|
||||
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) $(WATEQ4FDAT)
|
||||
$(PHREEQC) $(INPUT)/ex14 ex14.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex14.log
|
||||
|
||||
ex15.out: $(INPUT)/ex15 $(PHREEQC) $(INPUT)/ex15.dat
|
||||
$(PHREEQC) $(INPUT)/ex15 ex15.out $(INPUT)/ex15.dat
|
||||
mv phreeqc.log ex15.log
|
||||
|
||||
ex15a.out: $(INPUT)/ex15 $(PHREEQC) $(INPUT)/ex15.dat
|
||||
$(PHREEQC) $(INPUT)/ex15a ex15a.out $(INPUT)/ex15.dat
|
||||
mv phreeqc.log ex15a.log
|
||||
|
||||
ex15b.out: $(INPUT)/ex15b $(PHREEQC) $(INPUT)/ex15.dat
|
||||
$(PHREEQC) $(INPUT)/ex15b ex15b.out $(INPUT)/ex15.dat
|
||||
mv phreeqc.log ex15b.log
|
||||
|
||||
ex16.out: $(INPUT)/ex16 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex16 ex16.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex16.log
|
||||
|
||||
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.out: $(INPUT)/ex21 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex21 ex21.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex21.log
|
||||
|
||||
ex22.out: $(INPUT)/ex22 $(PHREEQC) $(PHREEQCDAT)
|
||||
$(PHREEQC) $(INPUT)/ex22 ex22.out $(PHREEQCDAT)
|
||||
mv phreeqc.log ex22.log
|
||||
|
||||
diff:
|
||||
svn diff --diff-cmd diff -x -bw
|
||||
|
||||
ndiff:
|
||||
svn diff --diff-cmd /home/dlpark/bin/ndiff -x "--relative-error 1e-7"
|
||||
|
||||
clean:
|
||||
rm -f *.out *.log *.sel
|
||||
|
||||
revert:
|
||||
svn st | egrep ^! | cut -b 2- | xargs svn revert
|
||||
|
||||
diff_phreeqc:
|
||||
for FILE in ex*.out ex*.sel; \
|
||||
do \
|
||||
echo $$FILE; \
|
||||
diff -bw $$FILE ../../phreeqc/examples; \
|
||||
done;
|
||||
@ -1,85 +0,0 @@
|
||||
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
|
||||
|
@ -1,67 +0,0 @@
|
||||
|
||||
|
||||
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
|
||||
|
||||
@ -1,67 +0,0 @@
|
||||
|
||||
|
||||
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
|
||||
|
||||
@ -1,84 +0,0 @@
|
||||
P 25C 50C 75C 100C
|
||||
10.7 0.3000
|
||||
26.3 0.7068
|
||||
35.8 0.9356
|
||||
50.1 1.2051
|
||||
50.1 1.2203
|
||||
75.2 1.3932
|
||||
100.2 1.4186
|
||||
101.4 1.4339
|
||||
136.0 1.4695
|
||||
150.4 1.4695
|
||||
151.6 1.4898
|
||||
176.6 1.5254
|
||||
200.5 1.5203
|
||||
202.9 1.5610
|
||||
249.4 1.5763
|
||||
299.5 1.6220
|
||||
399.8 1.7237
|
||||
9.5 0.1831
|
||||
25.3 0.433
|
||||
40.5 0.612
|
||||
50.6 0.771
|
||||
50.7 0.769
|
||||
60.6 0.908
|
||||
68.2 0.932
|
||||
70.8 0.994
|
||||
75.3 0.989
|
||||
76.0 1.005
|
||||
80.8 1.075
|
||||
87.2 0.999
|
||||
90.9 1.133
|
||||
100.9 1.162
|
||||
101 1.176
|
||||
101.3 1.180
|
||||
101.3 1.143
|
||||
101.3 1.121
|
||||
111.0 1.191
|
||||
121.0 1.214
|
||||
122.1 1.188
|
||||
126.7 1.194
|
||||
141.1 1.231
|
||||
147.5 1.257
|
||||
147.5 1.253
|
||||
152.0 1.234
|
||||
152.0 1.191
|
||||
176.8 1.285
|
||||
200 1.307
|
||||
201 1.334
|
||||
202.7 1.300
|
||||
301 1.431
|
||||
304.0 1.398
|
||||
405.3 1.485
|
||||
500 1.599
|
||||
608 1.639
|
||||
709.3 1.710
|
||||
8.4 0.0864
|
||||
25.1 0.3051
|
||||
51.3 0.5695
|
||||
75.2 0.7576
|
||||
101.4 0.9153
|
||||
150.4 1.0983
|
||||
199.3 1.1898
|
||||
201.7 1.1898
|
||||
299.5 1.3119
|
||||
399.8 1.4237
|
||||
699.3 1.6729
|
||||
3.2 0.025
|
||||
5.9 0.054
|
||||
9.1 0.088
|
||||
11.8 0.116
|
||||
14.3 0.145
|
||||
17.9 0.183
|
||||
22.8 0.231
|
||||
25.0 0.239
|
||||
50.0 0.454
|
||||
75.0 0.637
|
||||
100.0 0.788
|
||||
150.0 1.014
|
||||
197.4 1.133
|
||||
200.0 1.146
|
||||
300.0 1.317
|
||||
400.0 1.445
|
||||
493.5 1.599
|
||||
700.0 1.718
|
||||
|
Can't render this file because it has a wrong number of fields in line 2.
|
@ -1,70 +0,0 @@
|
||||
TITLE Example 1.--Add uranium and speciate seawater.
|
||||
SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979)
|
||||
units ppm
|
||||
pH 8.22
|
||||
pe 8.451
|
||||
density 1.023
|
||||
temp 25.0
|
||||
redox O(0)/O(-2)
|
||||
Ca 412.3
|
||||
Mg 1291.8
|
||||
Na 10768.0
|
||||
K 399.1
|
||||
Fe 0.002
|
||||
Mn 0.0002 pe
|
||||
Si 4.28
|
||||
Cl 19353.0
|
||||
Alkalinity 141.682 as HCO3
|
||||
S(6) 2712.0
|
||||
N(5) 0.29 gfw 62.0
|
||||
N(-3) 0.03 as NH4
|
||||
U 3.3 ppb N(5)/N(-3)
|
||||
O(0) 1.0 O2(g) -0.7
|
||||
SOLUTION_MASTER_SPECIES
|
||||
U U+4 0.0 238.0290 238.0290
|
||||
U(4) U+4 0.0 238.0290
|
||||
U(5) UO2+ 0.0 238.0290
|
||||
U(6) UO2+2 0.0 238.0290
|
||||
SOLUTION_SPECIES
|
||||
#primary master species for U
|
||||
#is also secondary master species for U(4)
|
||||
U+4 = U+4
|
||||
log_k 0.0
|
||||
U+4 + 4 H2O = U(OH)4 + 4 H+
|
||||
log_k -8.538
|
||||
delta_h 24.760 kcal
|
||||
U+4 + 5 H2O = U(OH)5- + 5 H+
|
||||
log_k -13.147
|
||||
delta_h 27.580 kcal
|
||||
#secondary master species for U(5)
|
||||
U+4 + 2 H2O = UO2+ + 4 H+ + e-
|
||||
log_k -6.432
|
||||
delta_h 31.130 kcal
|
||||
#secondary master species for U(6)
|
||||
U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
|
||||
log_k -9.217
|
||||
delta_h 34.430 kcal
|
||||
UO2+2 + H2O = UO2OH+ + H+
|
||||
log_k -5.782
|
||||
delta_h 11.015 kcal
|
||||
2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
|
||||
log_k -5.626
|
||||
delta_h -36.04 kcal
|
||||
3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
|
||||
log_k -15.641
|
||||
delta_h -44.27 kcal
|
||||
UO2+2 + CO3-2 = UO2CO3
|
||||
log_k 10.064
|
||||
delta_h 0.84 kcal
|
||||
UO2+2 + 2CO3-2 = UO2(CO3)2-2
|
||||
log_k 16.977
|
||||
delta_h 3.48 kcal
|
||||
UO2+2 + 3CO3-2 = UO2(CO3)3-4
|
||||
log_k 21.397
|
||||
delta_h -8.78 kcal
|
||||
PHASES
|
||||
Uraninite
|
||||
UO2 + 4 H+ = U+4 + 2 H2O
|
||||
log_k -3.490
|
||||
delta_h -18.630 kcal
|
||||
END
|
||||
125
examples_pc/ex10
125
examples_pc/ex10
@ -1,125 +0,0 @@
|
||||
TITLE Example 10.--Solid solution of strontianite and aragonite.
|
||||
PHASES
|
||||
Strontianite
|
||||
SrCO3 = CO3-2 + Sr+2
|
||||
log_k -9.271
|
||||
Aragonite
|
||||
CaCO3 = CO3-2 + Ca+2
|
||||
log_k -8.336
|
||||
END
|
||||
SOLID_SOLUTIONS 1
|
||||
Ca(x)Sr(1-x)CO3
|
||||
-comp1 Aragonite 0
|
||||
-comp2 Strontianite 0
|
||||
-Gugg_nondim 3.43 -1.82
|
||||
END
|
||||
SOLUTION 1
|
||||
-units mmol/kgw
|
||||
pH 5.93 charge
|
||||
Ca 3.932
|
||||
C 7.864
|
||||
EQUILIBRIUM_PHASES 1
|
||||
CO2(g) -0.01265 10
|
||||
Aragonite
|
||||
SAVE solution 1
|
||||
END
|
||||
#
|
||||
# Total of 0.00001 to 0.005 moles of SrCO3 added
|
||||
#
|
||||
USE solution 1
|
||||
USE solid_solution 1
|
||||
REACTION 1
|
||||
SrCO3 1.0
|
||||
.005 in 500 steps
|
||||
PRINT
|
||||
-reset false
|
||||
-echo true
|
||||
-user_print true
|
||||
USER_PRINT
|
||||
-start
|
||||
10 sum = (S_S("Strontianite") + S_S("Aragonite"))
|
||||
20 if sum = 0 THEN GOTO 110
|
||||
30 xb = S_S("Strontianite")/sum
|
||||
40 xc = S_S("Aragonite")/sum
|
||||
50 PRINT "Simulation number: ", SIM_NO
|
||||
60 PRINT "Reaction step number: ", STEP_NO
|
||||
70 PRINT "SrCO3 added: ", RXN
|
||||
80 PRINT "Log Sigma pi: ", LOG10 (ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2")))
|
||||
90 PRINT "XAragonite: ", xc
|
||||
100 PRINT "XStrontianite: ", xb
|
||||
110 PRINT "XCa: ", TOT("Ca")/(TOT("Ca") + TOT("Sr"))
|
||||
120 PRINT "XSr: ", TOT("Sr")/(TOT("Ca") + TOT("Sr"))
|
||||
130 PRINT "Misc 1: ", MISC1("Ca(x)Sr(1-x)CO3")
|
||||
140 PRINT "Misc 2: ", MISC2("Ca(x)Sr(1-x)CO3")
|
||||
-end
|
||||
SELECTED_OUTPUT
|
||||
-file ex10.sel
|
||||
-reset false
|
||||
-reaction true
|
||||
USER_PUNCH
|
||||
-head lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 \
|
||||
mol_Arag mol_Stront
|
||||
-start
|
||||
10 sum = (S_S("Strontianite") + S_S("Aragonite"))
|
||||
20 if sum = 0 THEN GOTO 60
|
||||
30 xb = S_S("Strontianite")/(S_S("Strontianite") + S_S("Aragonite"))
|
||||
40 xc = S_S("Aragonite")/(S_S("Strontianite") + S_S("Aragonite"))
|
||||
50 REM Sigma Pi
|
||||
60 PUNCH LOG10(ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2")))
|
||||
70 PUNCH xc # Mole fraction aragonite
|
||||
80 PUNCH xb # Mole fraction strontianite
|
||||
90 PUNCH TOT("Ca")/(TOT("Ca") + TOT("Sr")) # Mole aqueous calcium
|
||||
100 PUNCH TOT("Sr")/(TOT("Ca") + TOT("Sr")) # Mole aqueous strontium
|
||||
110 x1 = MISC1("Ca(x)Sr(1-x)CO3")
|
||||
120 x2 = MISC2("Ca(x)Sr(1-x)CO3")
|
||||
130 if (xb < x1 OR xb > x2) THEN GOTO 250
|
||||
140 nc = S_S("Aragonite")
|
||||
150 nb = S_S("Strontianite")
|
||||
160 mol2 = ((x1 - 1)/x1)*nb + nc
|
||||
170 mol2 = mol2 / ( ((x1 -1)/x1)*x2 + (1 - x2))
|
||||
180 mol1 = (nb - mol2*x2)/x1
|
||||
190 REM # Moles of misc. end members if in gap
|
||||
200 PUNCH mol1
|
||||
210 PUNCH mol2
|
||||
220 GOTO 300
|
||||
250 REM # Moles of misc. end members if not in gap
|
||||
260 PUNCH 1e-10
|
||||
270 PUNCH 1e-10
|
||||
300 PUNCH S_S("Aragonite") # Moles aragonite
|
||||
310 PUNCH S_S("Strontianite") # Moles Strontianite
|
||||
-end
|
||||
USER_GRAPH Example 10
|
||||
-headings x_Aragonite x_Srontianite
|
||||
-chart_title "Aragonite-Strontianite Solid Solution"
|
||||
-axis_titles "Log(SrCO3 added, in moles)" "Log(Mole fraction of component)"
|
||||
-axis_scale x_axis -5 1 1 1
|
||||
-axis_scale y_axis -5 0.1 1 1
|
||||
-connect_simulations true
|
||||
-start
|
||||
10 sum = (S_S("Strontianite") + S_S("Aragonite"))
|
||||
20 IF sum = 0 THEN GOTO 70
|
||||
30 xb = S_S("Strontianite")/ sum
|
||||
40 xc = S_S("Aragonite")/ sum
|
||||
50 PLOT_XY LOG10(RXN), LOG10(xc), line_w = 2, symbol_size = 0
|
||||
60 PLOT_XY LOG10(RXN), LOG10(xb), line_w = 2, symbol_size = 0
|
||||
70 rem
|
||||
-end
|
||||
END
|
||||
#
|
||||
# Total of 0.005 to 0.1 moles of SrCO3 added
|
||||
#
|
||||
USE solution 1
|
||||
USE solid_solution 1
|
||||
REACTION 1
|
||||
SrCO3 1.0
|
||||
.1 in 20 steps
|
||||
END
|
||||
#
|
||||
# Total of 0.1 to 10 moles of SrCO3 added
|
||||
#
|
||||
USE solution 1
|
||||
USE solid_solution 1
|
||||
REACTION 1
|
||||
SrCO3 1.0
|
||||
10.0 in 100 steps
|
||||
END
|
||||
116
examples_pc/ex11
116
examples_pc/ex11
@ -1,116 +0,0 @@
|
||||
TITLE Example 11.--Transport and cation exchange.
|
||||
SOLUTION 0 CaCl2
|
||||
units mmol/kgw
|
||||
temp 25.0
|
||||
pH 7.0 charge
|
||||
pe 12.5 O2(g) -0.68
|
||||
Ca 0.6
|
||||
Cl 1.2
|
||||
SOLUTION 1-40 Initial solution for column
|
||||
units mmol/kgw
|
||||
temp 25.0
|
||||
pH 7.0 charge
|
||||
pe 12.5 O2(g) -0.68
|
||||
Na 1.0
|
||||
K 0.2
|
||||
N(5) 1.2
|
||||
END
|
||||
EXCHANGE 1-40
|
||||
-equilibrate 1
|
||||
X 0.0011
|
||||
COPY cell 1 101
|
||||
END
|
||||
ADVECTION
|
||||
-cells 40
|
||||
-shifts 100
|
||||
-punch_cells 40
|
||||
-punch_frequency 1
|
||||
-print_cells 40
|
||||
-print_frequency 20
|
||||
PRINT; -reset false; -status false
|
||||
SELECTED_OUTPUT
|
||||
-file ex11adv.sel
|
||||
-reset false
|
||||
-step
|
||||
-totals Na Cl K Ca
|
||||
USER_PUNCH
|
||||
-heading Pore_vol
|
||||
10 PUNCH (STEP_NO + .5) / 40.
|
||||
USER_GRAPH 1 Example 11
|
||||
-chart_title "Using ADVECTION Data Block"
|
||||
-headings Cl Na K Ca
|
||||
-axis_titles "Pore volumes" "Millimoles per kilogram water"
|
||||
-axis_scale x_axis 0 2.5
|
||||
-axis_scale y_axis 0 1.4
|
||||
-plot_concentration_vs time
|
||||
-start
|
||||
10 x = (STEP_NO + 0.5) / cell_no
|
||||
20 PLOT_XY x, TOT("Cl")*1000, symbol = None
|
||||
30 PLOT_XY x, TOT("Na")*1000, symbol = None
|
||||
40 PLOT_XY x, TOT("K")*1000, symbol = None
|
||||
50 PLOT_XY x, TOT("Ca")*1000, symbol = None
|
||||
60 PUT(1, 1)
|
||||
-end
|
||||
COPY cell 101 1-40
|
||||
END
|
||||
USER_GRAPH 1
|
||||
-detach
|
||||
END
|
||||
TRANSPORT
|
||||
-cells 40
|
||||
-lengths 0.002
|
||||
-shifts 100
|
||||
-time_step 720.0
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-diffusion_coefficient 0.0e-9
|
||||
-dispersivities 0.002
|
||||
-correct_disp true
|
||||
-punch_cells 40
|
||||
-punch_frequency 1
|
||||
-print_cells 40
|
||||
-print_frequency 20
|
||||
SELECTED_OUTPUT
|
||||
-file ex11trn.sel
|
||||
-reset false
|
||||
-step
|
||||
-totals Na Cl K Ca
|
||||
-high_precision true
|
||||
USER_GRAPH 2 Example 11
|
||||
-chart_title "Using TRANSPORT Data Block"
|
||||
-headings Cl Na K Ca Cl_analytical
|
||||
-axis_titles "Pore volumes" "Millimoles per kilogram water"
|
||||
-axis_scale x_axis 0 2.5
|
||||
-axis_scale y_axis 0 1.4
|
||||
# -batch \temp\11.gif false # After saving, the chart on the monitor is closed.
|
||||
-plot_concentration_vs time
|
||||
10 x = (STEP_NO + 0.5) / cell_no
|
||||
20 PLOT_XY x, TOT("Cl")*1000, symbol = Plus, symbol_size = 2
|
||||
30 PLOT_XY x, TOT("Na")*1000, symbol = Plus, symbol_size = 2
|
||||
40 PLOT_XY x, TOT("K") *1000, symbol = Plus, symbol_size = 2
|
||||
50 PLOT_XY x, TOT("Ca")*1000, symbol = Plus, symbol_size = 2
|
||||
# calculate Cl_analytical...
|
||||
60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
|
||||
70 READ a1, a2, a3, a4, a5, a6
|
||||
80 Peclet = 0.08 / 0.002
|
||||
90 z = (1 - x) / SQRT(4 * x / Peclet)
|
||||
100 PA = 0
|
||||
110 GOSUB 2000 # calculate e_erfc = exp(PA) * erfc(z)
|
||||
120 e_erfc1 = e_erfc
|
||||
130 z = (1 + x) / SQRT(4 * x / Peclet)
|
||||
140 PA = Peclet
|
||||
150 GOSUB 2000 # calculate exp(PA) * erfc(z)
|
||||
160 y = 0.6 * (e_erfc1 + e_erfc)
|
||||
170 PLOT_XY x, y, line_width = 0, symbol = Circle, color = Red
|
||||
180 d = (y - TOT("Cl")*1000)^2
|
||||
190 IF EXISTS(10) THEN PUT(d + GET(10), 10) ELSE PUT(d, 10)
|
||||
200 IF STEP_NO = 2 * CELL_NO THEN print 'SSQD for Cl after 2 Pore Volumes: ', GET(10), '(mmol/L)^2'
|
||||
210 END
|
||||
2000 REM calculate e_erfc = exp(PA) * erfc(z)...
|
||||
2010 sgz = SGN(z)
|
||||
2020 z = ABS(z)
|
||||
2050 b = 1 / (1 + a6 * z)
|
||||
2060 e_erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(PA - (z * z))
|
||||
2070 IF sgz = -1 THEN e_erfc = 2 * EXP(PA) - e_erfc
|
||||
2080 RETURN
|
||||
END
|
||||
113
examples_pc/ex12
113
examples_pc/ex12
@ -1,113 +0,0 @@
|
||||
TITLE Example 12.--Advective and diffusive transport of heat and solutes.
|
||||
Two different boundary conditions at column ends.
|
||||
After diffusion temperature should equal Na-conc in mmol/l.
|
||||
SOLUTION 0 24.0 mM KNO3
|
||||
units mol/kgw
|
||||
temp 0 # Incoming solution 0C
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
K 24.e-3
|
||||
N(5) 24.e-3
|
||||
SOLUTION 1-60 0.001 mM KCl
|
||||
units mol/kgw
|
||||
temp 25 # Column is at 25C
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
K 1e-6
|
||||
Cl 1e-6
|
||||
EXCHANGE_SPECIES
|
||||
Na+ + X- = NaX
|
||||
log_k 0.0
|
||||
-gamma 4.0 0.075
|
||||
|
||||
H+ + X- = HX
|
||||
log_k -99.
|
||||
-gamma 9.0 0.0
|
||||
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
gamma 3.5 0.015
|
||||
EXCHANGE 1-60
|
||||
KX 0.048
|
||||
PRINT
|
||||
-reset false
|
||||
-selected_output false
|
||||
-status false
|
||||
SELECTED_OUTPUT
|
||||
-file ex12.sel
|
||||
-reset false
|
||||
-dist true
|
||||
-high_precision true
|
||||
-temp true
|
||||
USER_PUNCH
|
||||
-head Na_mmol K_mmol Cl_mmol
|
||||
10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
|
||||
TRANSPORT # Make column temperature 0C, displace Cl
|
||||
-cells 60
|
||||
-shifts 60
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-lengths 0.333333
|
||||
-dispersivities 0.0 # No dispersion
|
||||
-diffusion_coefficient 0.0 # No diffusion
|
||||
-thermal_diffusion 1.0 # No retardation for heat
|
||||
END
|
||||
SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
|
||||
units mol/kgw
|
||||
temp 24
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
Na 24.e-3
|
||||
Cl 24.e-3
|
||||
SOLUTION 58-60 Same as soln 0 in cell 20 at closed column end (second type boundary cond)
|
||||
units mol/kgw
|
||||
temp 24
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
Na 24.e-3
|
||||
Cl 24.e-3
|
||||
EXCHANGE 58-60
|
||||
NaX 0.048
|
||||
PRINT
|
||||
-selected_output true
|
||||
TRANSPORT # Diffuse 24C, NaCl solution from column end
|
||||
-shifts 1
|
||||
-flow_direction diffusion
|
||||
-boundary_conditions constant closed
|
||||
-thermal_diffusion 3.0 # heat is retarded equal to Na
|
||||
-diffusion_coefficient 0.3e-9 # m^2/s
|
||||
-time_step 1.0e+10 # 317 years give 19 mixes
|
||||
USER_GRAPH 1 Example 12
|
||||
-headings Na Cl Temp Analytical
|
||||
-chart_title "Diffusion of Solutes and Heat"
|
||||
-axis_titles "Distance, in meters" "Millimoles per kilogram water", "Degrees celsius"
|
||||
-axis_scale x_axis 0 20
|
||||
-axis_scale y_axis 0 25
|
||||
-axis_scale sy_axis 0 25
|
||||
-initial_solutions false
|
||||
-plot_concentration_vs x
|
||||
-start
|
||||
10 x = DIST
|
||||
20 PLOT_XY x, TOT("Na")*1000, symbol = Plus
|
||||
30 PLOT_XY x, TOT("Cl")*1000, symbol = Plus
|
||||
40 PLOT_XY x, TC, symbol = XCross, color = Magenta, symbol_size = 8, y-axis 2
|
||||
50 if (x > 10 OR SIM_TIME <= 0) THEN END
|
||||
60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
|
||||
70 READ a1, a2, a3, a4, a5, a6
|
||||
# Calculate and plot Cl analytical...
|
||||
80 z = x / (2 * SQRT(3e-10 * SIM_TIME / 1.0))
|
||||
90 GOSUB 2000
|
||||
100 PLOT_XY x, 24 * erfc, color = Blue, symbol = Circle, symbol_size = 10,\
|
||||
line_width = 0
|
||||
# Calculate and plot 3 times retarded Na and temperature analytical...
|
||||
110 z = z * SQRT(3.0)
|
||||
120 GOSUB 2000
|
||||
130 PLOT_XY x, 24 * erfc, color = Blue, symbol = Circle, symbol_size = 10,\
|
||||
line_width = 0
|
||||
140 END
|
||||
2000 REM calculate erfc...
|
||||
2050 b = 1 / (1 + a6 * z)
|
||||
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
|
||||
2080 RETURN
|
||||
-end
|
||||
END
|
||||
@ -1,149 +0,0 @@
|
||||
TITLE Example 12a.--Advective and diffusive transport of heat and solutes.
|
||||
Constant boundary condition at one end, closed at other.
|
||||
The problem is designed so that temperature should equal Na-conc
|
||||
(in mmol/kgw) after diffusion. Compares with analytical solution
|
||||
for 20-cell and 60-cell models.
|
||||
EXCHANGE_SPECIES
|
||||
Na+ + X- = NaX
|
||||
log_k 0.0
|
||||
-gamma 4.0 0.075
|
||||
H+ + X- = HX
|
||||
log_k -99.
|
||||
-gamma 9.0 0.0
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
-gamma 3.5 0.015
|
||||
#
|
||||
# 20-cell model, initial conditions
|
||||
#
|
||||
SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
|
||||
units mol/kgw
|
||||
temp 24
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
Na 24.e-3
|
||||
Cl 24.e-3
|
||||
SOLUTION 1-19 24.0 mM KNO3
|
||||
units mol/kgw
|
||||
temp 0 # Incoming solution 0C
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
K 24.e-3
|
||||
N(5) 24.e-3
|
||||
EXCHANGE 1-19
|
||||
KX 0.048
|
||||
SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond)
|
||||
units mol/kgw
|
||||
temp 24
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
Na 24.e-3
|
||||
Cl 24.e-3
|
||||
EXCHANGE 20
|
||||
NaX 0.048
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
COPY solution 20 58-60 # for 60-cell model
|
||||
COPY exchange 20 58-60 # for 60-cell model
|
||||
END
|
||||
#
|
||||
# 20-cell model, transport
|
||||
#
|
||||
TRANSPORT # Diffuse 24C, NaCl solution from column ends
|
||||
-cells 20
|
||||
-shifts 1
|
||||
-flow_direction diffusion
|
||||
-boundary_conditions constant closed
|
||||
-lengths 1.0
|
||||
-thermal_diffusion 3.0 # Heat is retarded equal to Na
|
||||
-dispersivities 0.0 # No dispersion
|
||||
-diffusion_coefficient 0.3e-9 # m^2/s
|
||||
-time_step 1.0e+10 # 317 years, 19 substeps will be used
|
||||
SELECTED_OUTPUT
|
||||
-file ex12a.sel
|
||||
-high_precision true
|
||||
-reset false
|
||||
-distance true
|
||||
-temperature true
|
||||
USER_PUNCH
|
||||
-head Na_mmol K_mmol Cl_mmol error_Cl error_Na
|
||||
10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
|
||||
#
|
||||
# Calculate deviation from analytical solution for Cl and Na
|
||||
#
|
||||
20 x = DIST
|
||||
30 if (x > 8.5 OR SIM_TIME <= 0) THEN END
|
||||
40 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END
|
||||
50 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
|
||||
60 READ a1, a2, a3, a4, a5, a6
|
||||
70 REM calculate error in Cl
|
||||
80 z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0))
|
||||
90 GOSUB 2000 # erfc(z)...
|
||||
100 erfc_Cl = erfc
|
||||
110 REM calculate error in Na, 3 times retarded
|
||||
120 z = z * SQRT(3.0)
|
||||
130 GOSUB 2000 # erfc(z)...
|
||||
140 erfc_Na = erfc
|
||||
150 REM punch results
|
||||
160 error_Cl = 0.024 * erfc_Cl - TOT("Cl")
|
||||
170 error_Na = 0.024 * erfc_Na - TOT("Na")
|
||||
180 PUNCH error_Cl, error_Na
|
||||
190 REM store results
|
||||
200 j = x - 0.5
|
||||
210 PUT(error_Cl, SIM_NO, j, 1)
|
||||
220 PUT(error_Na, SIM_NO, j, 2)
|
||||
500 END
|
||||
2000 REM calculate erfc...
|
||||
2050 b = 1 / (1 + a6 * z)
|
||||
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
|
||||
2080 RETURN
|
||||
|
||||
END
|
||||
#
|
||||
# 60-cell model, initial conditions, when not copied from 20-cell model
|
||||
#
|
||||
SELECTED_OUTPUT
|
||||
-user_punch false
|
||||
SOLUTION 1-57 24.0 mM KNO3
|
||||
units mol/kgw
|
||||
temp 0 # Incoming solution 0C
|
||||
pH 7.0
|
||||
pe 12.0 O2(g) -0.67
|
||||
K 24.e-3
|
||||
N(5) 24.e-3
|
||||
EXCHANGE 1-57
|
||||
KX 0.048
|
||||
END
|
||||
#
|
||||
# 60-cell model, transport
|
||||
#
|
||||
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
|
||||
-cells 60
|
||||
-lengths 0.33333333333333333
|
||||
-punch_cells 1-60
|
||||
SELECTED_OUTPUT
|
||||
-user_punch true
|
||||
END
|
||||
#
|
||||
# Print comparison with analytical solution for
|
||||
# Cl and Na in 20-cell and 60-cell models
|
||||
#
|
||||
SOLUTION # Initial solution calculation for pure water
|
||||
# A calculation is needed to invoke USER_PRINT
|
||||
PRINT
|
||||
-reset false # Initial solution calculation not printed
|
||||
-echo_input true
|
||||
-user_print true
|
||||
SELECTED_OUTPUT
|
||||
-high_precision false # Controls precision for USER_PRINT too.
|
||||
USER_PRINT
|
||||
10 PRINT " Error in Cl concentration Error in Na concentration"
|
||||
20 PRINT " ------------------------- -------------------------"
|
||||
30 PRINT " Distance 20-cell 60-cell 20-cell 60-cell"
|
||||
40 PRINT " "
|
||||
50 FOR j = 0 TO 8
|
||||
60 PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2)
|
||||
70 NEXT j
|
||||
END
|
||||
@ -1,72 +0,0 @@
|
||||
TITLE Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones.
|
||||
Implicit definition of first-order exchange model.
|
||||
SOLUTION 0 # 1 mmol/L NaCl
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
Na 1.0 # Na has Retardation = 2
|
||||
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
|
||||
N(5) 1.0 # NO3 is conservative
|
||||
# charge imbalance is no problem ...
|
||||
END
|
||||
SOLUTION 1-41 # Column with KNO3
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
-gamma 3.5 0.015
|
||||
EXCHANGE 1-41
|
||||
-equil 1
|
||||
X 1.e-3
|
||||
END
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
TRANSPORT
|
||||
-cells 20
|
||||
-shifts 5
|
||||
-flow_direction forward
|
||||
-time_step 3600
|
||||
-boundary_conditions flux flux
|
||||
-diffusion_coefficient 0.0
|
||||
-lengths 0.1
|
||||
-dispersivities 0.015
|
||||
-stagnant 1 6.8e-6 0.3 0.1
|
||||
# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
|
||||
END
|
||||
SOLUTION 0 # Original solution with KNO3 reenters
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
-file ex13a.sel
|
||||
-reset false
|
||||
-solution
|
||||
-distance true
|
||||
USER_PUNCH
|
||||
-headings Cl_mmol Na_mmol
|
||||
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
||||
TRANSPORT
|
||||
-shifts 10
|
||||
-punch_cells 1-20
|
||||
-punch_frequency 10
|
||||
USER_GRAPH 1 Example 13A
|
||||
-headings Distance Na Cl
|
||||
-chart_title "Dual Porosity, First-Order Exchange with Implicit Mixing Factors"
|
||||
-axis_titles "Distance, in meters" "Millimoles per kilogram water"
|
||||
-axis_scale x_axis 0 2
|
||||
-axis_scale y_axis 0 0.8
|
||||
-plot_concentration_vs x
|
||||
-start
|
||||
10 GRAPH_X DIST
|
||||
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
|
||||
-end
|
||||
END
|
||||
@ -1,262 +0,0 @@
|
||||
TITLE Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
||||
Implicit definition of first-order exchange model.
|
||||
SOLUTION 0 # 1 mmol/l NaCl
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
Na 1.0 # Na has Retardation = 2
|
||||
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
|
||||
N(5) 1.0 # NO3 is conservative
|
||||
# charge imbalance is no problem ...
|
||||
END
|
||||
SOLUTION 1-41 # Column with KNO3
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
-gamma 3.5 0.015
|
||||
EXCHANGE 1-41
|
||||
-equil 1
|
||||
X 1.e-3
|
||||
END
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
TRANSPORT
|
||||
-cells 20
|
||||
-shifts 5
|
||||
-flow_direction forward
|
||||
-time_step 3600
|
||||
-boundary_conditions flux flux
|
||||
-diffusion_coefficient 0.0
|
||||
-lengths 0.1
|
||||
-dispersivities 0.015
|
||||
-stagnant 1 6.8e-6 0.3 0.1
|
||||
# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
|
||||
END
|
||||
SOLUTION 0 # Original solution with KNO3 reenters
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
-file ex13a.sel
|
||||
-reset false
|
||||
-solution
|
||||
-distance true
|
||||
USER_PUNCH
|
||||
-headings Cl_mmol Na_mmol
|
||||
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
||||
TRANSPORT
|
||||
-shifts 10
|
||||
-punch_cells 1-20
|
||||
-punch_frequency 10
|
||||
USER_GRAPH 1 Examples 13A and 13C
|
||||
-headings 1st_Order Na Cl
|
||||
-chart_title "Dual Porosity, First Order and Finite Difference Approximations"
|
||||
-axis_titles "Distance, in meters" "Millimoles per kilogram water"
|
||||
-axis_scale x_axis 0 2
|
||||
-axis_scale y_axis 0 0.8
|
||||
-plot_concentration_vs x
|
||||
-start
|
||||
10 plot_xy -1, -1, line_width = 0, symbol_size = 0
|
||||
20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Square
|
||||
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
|
||||
-end
|
||||
END
|
||||
PRINT; -user_graph false
|
||||
TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
||||
5 layer stagnant zone with finite differences.
|
||||
SOLUTION 0 # 1 mmol/l NaCl
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
|
||||
pe 13.0 O2(g) -0.7
|
||||
Na 1.0 # Na has Retardation = 2
|
||||
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
|
||||
N(5) 1.0 # NO3 is conservative
|
||||
# charge imbalance is no problem ...
|
||||
END
|
||||
SOLUTION 1-121
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
-gamma 3.5 0.015
|
||||
EXCHANGE 1-121
|
||||
-equilibrate 1
|
||||
X 1.e-3
|
||||
END
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
MIX 1; 1 0.90712; 22 0.09288
|
||||
MIX 22; 1 0.57098; 22 0.21656; 42 0.21246
|
||||
MIX 42; 22 0.35027; 42 0.45270; 62 0.19703
|
||||
MIX 62; 42 0.38368; 62 0.44579; 82 0.17053
|
||||
MIX 82; 62 0.46286; 82 0.42143; 102 0.11571
|
||||
MIX 102; 82 0.81000; 102 0.19000
|
||||
MIX 2; 2 0.90712; 23 0.09288
|
||||
MIX 23; 2 0.57098; 23 0.21656; 43 0.21246
|
||||
MIX 43; 23 0.35027; 43 0.45270; 63 0.19703
|
||||
MIX 63; 43 0.38368; 63 0.44579; 83 0.17053
|
||||
MIX 83; 63 0.46286; 83 0.42143; 103 0.11571
|
||||
MIX 103; 83 0.81000; 103 0.19000
|
||||
MIX 3; 3 0.90712; 24 0.09288
|
||||
MIX 24; 3 0.57098; 24 0.21656; 44 0.21246
|
||||
MIX 44; 24 0.35027; 44 0.45270; 64 0.19703
|
||||
MIX 64; 44 0.38368; 64 0.44579; 84 0.17053
|
||||
MIX 84; 64 0.46286; 84 0.42143; 104 0.11571
|
||||
MIX 104; 84 0.81000; 104 0.19000
|
||||
MIX 4; 4 0.90712; 25 0.09288
|
||||
MIX 25; 4 0.57098; 25 0.21656; 45 0.21246
|
||||
MIX 45; 25 0.35027; 45 0.45270; 65 0.19703
|
||||
MIX 65; 45 0.38368; 65 0.44579; 85 0.17053
|
||||
MIX 85; 65 0.46286; 85 0.42143; 105 0.11571
|
||||
MIX 105; 85 0.81000; 105 0.19000
|
||||
MIX 5; 5 0.90712; 26 0.09288
|
||||
MIX 26; 5 0.57098; 26 0.21656; 46 0.21246
|
||||
MIX 46; 26 0.35027; 46 0.45270; 66 0.19703
|
||||
MIX 66; 46 0.38368; 66 0.44579; 86 0.17053
|
||||
MIX 86; 66 0.46286; 86 0.42143; 106 0.11571
|
||||
MIX 106; 86 0.81000; 106 0.19000
|
||||
MIX 6; 6 0.90712; 27 0.09288
|
||||
MIX 27; 6 0.57098; 27 0.21656; 47 0.21246
|
||||
MIX 47; 27 0.35027; 47 0.45270; 67 0.19703
|
||||
MIX 67; 47 0.38368; 67 0.44579; 87 0.17053
|
||||
MIX 87; 67 0.46286; 87 0.42143; 107 0.11571
|
||||
MIX 107; 87 0.81000; 107 0.19000
|
||||
MIX 7; 7 0.90712; 28 0.09288
|
||||
MIX 28; 7 0.57098; 28 0.21656; 48 0.21246
|
||||
MIX 48; 28 0.35027; 48 0.45270; 68 0.19703
|
||||
MIX 68; 48 0.38368; 68 0.44579; 88 0.17053
|
||||
MIX 88; 68 0.46286; 88 0.42143; 108 0.11571
|
||||
MIX 108; 88 0.81000; 108 0.19000
|
||||
MIX 8; 8 0.90712; 29 0.09288
|
||||
MIX 29; 8 0.57098; 29 0.21656; 49 0.21246
|
||||
MIX 49; 29 0.35027; 49 0.45270; 69 0.19703
|
||||
MIX 69; 49 0.38368; 69 0.44579; 89 0.17053
|
||||
MIX 89; 69 0.46286; 89 0.42143; 109 0.11571
|
||||
MIX 109; 89 0.81000; 109 0.19000
|
||||
MIX 9; 9 0.90712; 30 0.09288
|
||||
MIX 30; 9 0.57098; 30 0.21656; 50 0.21246
|
||||
MIX 50; 30 0.35027; 50 0.45270; 70 0.19703
|
||||
MIX 70; 50 0.38368; 70 0.44579; 90 0.17053
|
||||
MIX 90; 70 0.46286; 90 0.42143; 110 0.11571
|
||||
MIX 110; 90 0.81000; 110 0.19000
|
||||
MIX 10; 10 0.90712; 31 0.09288
|
||||
MIX 31; 10 0.57098; 31 0.21656; 51 0.21246
|
||||
MIX 51; 31 0.35027; 51 0.45270; 71 0.19703
|
||||
MIX 71; 51 0.38368; 71 0.44579; 91 0.17053
|
||||
MIX 91; 71 0.46286; 91 0.42143; 111 0.11571
|
||||
MIX 111; 91 0.81000; 111 0.19000
|
||||
MIX 11; 11 0.90712; 32 0.09288
|
||||
MIX 32; 11 0.57098; 32 0.21656; 52 0.21246
|
||||
MIX 52; 32 0.35027; 52 0.45270; 72 0.19703
|
||||
MIX 72; 52 0.38368; 72 0.44579; 92 0.17053
|
||||
MIX 92; 72 0.46286; 92 0.42143; 112 0.11571
|
||||
MIX 112; 92 0.81000; 112 0.19000
|
||||
MIX 12; 12 0.90712; 33 0.09288
|
||||
MIX 33; 12 0.57098; 33 0.21656; 53 0.21246
|
||||
MIX 53; 33 0.35027; 53 0.45270; 73 0.19703
|
||||
MIX 73; 53 0.38368; 73 0.44579; 93 0.17053
|
||||
MIX 93; 73 0.46286; 93 0.42143; 113 0.11571
|
||||
MIX 113; 93 0.81000; 113 0.19000
|
||||
MIX 13; 13 0.90712; 34 0.09288
|
||||
MIX 34; 13 0.57098; 34 0.21656; 54 0.21246
|
||||
MIX 54; 34 0.35027; 54 0.45270; 74 0.19703
|
||||
MIX 74; 54 0.38368; 74 0.44579; 94 0.17053
|
||||
MIX 94; 74 0.46286; 94 0.42143; 114 0.11571
|
||||
MIX 114; 94 0.81000; 114 0.19000
|
||||
MIX 14; 14 0.90712; 35 0.09288
|
||||
MIX 35; 14 0.57098; 35 0.21656; 55 0.21246
|
||||
MIX 55; 35 0.35027; 55 0.45270; 75 0.19703
|
||||
MIX 75; 55 0.38368; 75 0.44579; 95 0.17053
|
||||
MIX 95; 75 0.46286; 95 0.42143; 115 0.11571
|
||||
MIX 115; 95 0.81000; 115 0.19000
|
||||
MIX 15; 15 0.90712; 36 0.09288
|
||||
MIX 36; 15 0.57098; 36 0.21656; 56 0.21246
|
||||
MIX 56; 36 0.35027; 56 0.45270; 76 0.19703
|
||||
MIX 76; 56 0.38368; 76 0.44579; 96 0.17053
|
||||
MIX 96; 76 0.46286; 96 0.42143; 116 0.11571
|
||||
MIX 116; 96 0.81000; 116 0.19000
|
||||
MIX 16; 16 0.90712; 37 0.09288
|
||||
MIX 37; 16 0.57098; 37 0.21656; 57 0.21246
|
||||
MIX 57; 37 0.35027; 57 0.45270; 77 0.19703
|
||||
MIX 77; 57 0.38368; 77 0.44579; 97 0.17053
|
||||
MIX 97; 77 0.46286; 97 0.42143; 117 0.11571
|
||||
MIX 117; 97 0.81000; 117 0.19000
|
||||
MIX 17; 17 0.90712; 38 0.09288
|
||||
MIX 38; 17 0.57098; 38 0.21656; 58 0.21246
|
||||
MIX 58; 38 0.35027; 58 0.45270; 78 0.19703
|
||||
MIX 78; 58 0.38368; 78 0.44579; 98 0.17053
|
||||
MIX 98; 78 0.46286; 98 0.42143; 118 0.11571
|
||||
MIX 118; 98 0.81000; 118 0.19000
|
||||
MIX 18; 18 0.90712; 39 0.09288
|
||||
MIX 39; 18 0.57098; 39 0.21656; 59 0.21246
|
||||
MIX 59; 39 0.35027; 59 0.45270; 79 0.19703
|
||||
MIX 79; 59 0.38368; 79 0.44579; 99 0.17053
|
||||
MIX 99; 79 0.46286; 99 0.42143; 119 0.11571
|
||||
MIX 119; 99 0.81000; 119 0.19000
|
||||
MIX 19; 19 0.90712; 40 0.09288
|
||||
MIX 40; 19 0.57098; 40 0.21656; 60 0.21246
|
||||
MIX 60; 40 0.35027; 60 0.45270; 80 0.19703
|
||||
MIX 80; 60 0.38368; 80 0.44579; 100 0.17053
|
||||
MIX 100; 80 0.46286; 100 0.42143; 120 0.11571
|
||||
MIX 120; 100 0.81000; 120 0.19000
|
||||
MIX 20; 20 0.90712; 41 0.09288
|
||||
MIX 41; 20 0.57098; 41 0.21656; 61 0.21246
|
||||
MIX 61; 41 0.35027; 61 0.45270; 81 0.19703
|
||||
MIX 81; 61 0.38368; 81 0.44579; 101 0.17053
|
||||
MIX 101; 81 0.46286; 101 0.42143; 121 0.11571
|
||||
MIX 121; 101 0.81000; 121 0.19000
|
||||
TRANSPORT
|
||||
-cells 20
|
||||
-shifts 5
|
||||
-flow_direction forward
|
||||
-time_step 3600
|
||||
-boundary_conditions flux flux
|
||||
-diffusion_coefficient 0.0
|
||||
-lengths 0.1
|
||||
-dispersivities 0.015
|
||||
-stagnant 5
|
||||
END
|
||||
SOLUTION 0 # Original solution reenters
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
END
|
||||
PRINT; -user_graph true
|
||||
SELECTED_OUTPUT
|
||||
-file ex13c.sel
|
||||
-reset false
|
||||
-distance true
|
||||
-solution
|
||||
USER_PUNCH
|
||||
-headings Cl_mmol Na_mmol
|
||||
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
||||
TRANSPORT
|
||||
-shifts 10
|
||||
-punch_cells 1-20
|
||||
-punch_frequency 10
|
||||
USER_GRAPH 1
|
||||
-headings Finite_Diff Na Cl
|
||||
-start
|
||||
10 plot_xy -1, -1, line_width = 0, symbol_size = 0
|
||||
20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Plus
|
||||
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
|
||||
-end
|
||||
END
|
||||
@ -1,92 +0,0 @@
|
||||
TITLE Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
||||
Explicit definition of first-order exchange factors.
|
||||
SOLUTION 0 # 1 mmol/l NaCl
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
Na 1.0 # Na has Retardation = 2
|
||||
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
|
||||
N(5) 1.0 # NO3 is conservative
|
||||
# charge imbalance is no problem ...
|
||||
END
|
||||
SOLUTION 1-41 # Column with KNO3
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
-gamma 3.5 0.015
|
||||
EXCHANGE 1-41
|
||||
-equil 1
|
||||
X 1.e-3
|
||||
END
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
MIX 1; 1 .93038; 22 .06962 ;MIX 2; 2 .93038; 23 .06962;
|
||||
MIX 3; 3 .93038; 24 .06962 ;MIX 4; 4 .93038; 25 .06962;
|
||||
MIX 5; 5 .93038; 26 .06962 ;MIX 6; 6 .93038; 27 .06962;
|
||||
MIX 7; 7 .93038; 28 .06962 ;MIX 8; 8 .93038; 29 .06962;
|
||||
MIX 9; 9 .93038; 30 .06962 ;MIX 10; 10 .93038; 31 .06962;
|
||||
MIX 11; 11 .93038; 32 .06962 ;MIX 12; 12 .93038; 33 .06962;
|
||||
MIX 13; 13 .93038; 34 .06962 ;MIX 14; 14 .93038; 35 .06962;
|
||||
MIX 15; 15 .93038; 36 .06962 ;MIX 16; 16 .93038; 37 .06962;
|
||||
MIX 17; 17 .93038; 38 .06962 ;MIX 18; 18 .93038; 39 .06962;
|
||||
MIX 19; 19 .93038; 40 .06962 ;MIX 20; 20 .93038; 41 .06962;
|
||||
#
|
||||
MIX 22; 1 .20886; 22 .79114 ;MIX 23; 2 .20886; 23 .79114;
|
||||
MIX 24; 3 .20886; 24 .79114 ;MIX 25; 4 .20886; 25 .79114;
|
||||
MIX 26; 5 .20886; 26 .79114 ;MIX 27; 6 .20886; 27 .79114;
|
||||
MIX 28; 7 .20886; 28 .79114 ;MIX 29; 8 .20886; 29 .79114;
|
||||
MIX 30; 9 .20886; 30 .79114 ;MIX 31; 10 .20886; 31 .79114;
|
||||
MIX 32; 11 .20886; 32 .79114 ;MIX 33; 12 .20886; 33 .79114;
|
||||
MIX 34; 13 .20886; 34 .79114 ;MIX 35; 14 .20886; 35 .79114;
|
||||
MIX 36; 15 .20886; 36 .79114 ;MIX 37; 16 .20886; 37 .79114;
|
||||
MIX 38; 17 .20886; 38 .79114 ;MIX 39; 18 .20886; 39 .79114;
|
||||
MIX 40; 19 .20886; 40 .79114 ;MIX 41; 20 .20886; 41 .79114;
|
||||
TRANSPORT
|
||||
-cells 20
|
||||
-shifts 5
|
||||
-flow_direction forward
|
||||
-time_step 3600
|
||||
-boundary_conditions flux flux
|
||||
-diffusion_coefficient 0.0
|
||||
-lengths 0.1
|
||||
-dispersivities 0.015
|
||||
-stagnant 1
|
||||
END
|
||||
SOLUTION 0 # Original solution reenters
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
-file ex13b.sel
|
||||
-reset false
|
||||
-distance true
|
||||
-solution
|
||||
USER_PUNCH
|
||||
-headings Cl_mmol Na_mmol
|
||||
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
||||
TRANSPORT
|
||||
-shifts 10
|
||||
-punch_cells 1-20
|
||||
-punch_frequency 10
|
||||
USER_GRAPH 1 Example 13B
|
||||
-headings Distance Na Cl
|
||||
-chart_title "Dual Porosity, First-Order Exchange with Explicit Mixing Factors"
|
||||
-axis_titles "Distance, in meters" "Millimoles per kilogram water"
|
||||
-axis_scale x_axis 0 2
|
||||
-axis_scale y_axis 0 0.8
|
||||
-plot_concentration_vs x
|
||||
-start
|
||||
10 GRAPH_X DIST
|
||||
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
|
||||
-end
|
||||
END
|
||||
@ -1,192 +0,0 @@
|
||||
TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
|
||||
5 layer stagnant zone with finite differences.
|
||||
SOLUTION 0 # 1 mmol/l NaCl
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
|
||||
pe 13.0 O2(g) -0.7
|
||||
Na 1.0 # Na has Retardation = 2
|
||||
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
|
||||
N(5) 1.0 # NO3 is conservative
|
||||
# charge imbalance is no problem ...
|
||||
END
|
||||
SOLUTION 1-121
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
|
||||
K+ + X- = KX
|
||||
log_k 0.0
|
||||
-gamma 3.5 0.015
|
||||
EXCHANGE 1-121
|
||||
-equilibrate 1
|
||||
X 1.e-3
|
||||
END
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
MIX 1; 1 0.90712; 22 0.09288
|
||||
MIX 22; 1 0.57098; 22 0.21656; 42 0.21246
|
||||
MIX 42; 22 0.35027; 42 0.45270; 62 0.19703
|
||||
MIX 62; 42 0.38368; 62 0.44579; 82 0.17053
|
||||
MIX 82; 62 0.46286; 82 0.42143; 102 0.11571
|
||||
MIX 102; 82 0.81000; 102 0.19000
|
||||
MIX 2; 2 0.90712; 23 0.09288
|
||||
MIX 23; 2 0.57098; 23 0.21656; 43 0.21246
|
||||
MIX 43; 23 0.35027; 43 0.45270; 63 0.19703
|
||||
MIX 63; 43 0.38368; 63 0.44579; 83 0.17053
|
||||
MIX 83; 63 0.46286; 83 0.42143; 103 0.11571
|
||||
MIX 103; 83 0.81000; 103 0.19000
|
||||
MIX 3; 3 0.90712; 24 0.09288
|
||||
MIX 24; 3 0.57098; 24 0.21656; 44 0.21246
|
||||
MIX 44; 24 0.35027; 44 0.45270; 64 0.19703
|
||||
MIX 64; 44 0.38368; 64 0.44579; 84 0.17053
|
||||
MIX 84; 64 0.46286; 84 0.42143; 104 0.11571
|
||||
MIX 104; 84 0.81000; 104 0.19000
|
||||
MIX 4; 4 0.90712; 25 0.09288
|
||||
MIX 25; 4 0.57098; 25 0.21656; 45 0.21246
|
||||
MIX 45; 25 0.35027; 45 0.45270; 65 0.19703
|
||||
MIX 65; 45 0.38368; 65 0.44579; 85 0.17053
|
||||
MIX 85; 65 0.46286; 85 0.42143; 105 0.11571
|
||||
MIX 105; 85 0.81000; 105 0.19000
|
||||
MIX 5; 5 0.90712; 26 0.09288
|
||||
MIX 26; 5 0.57098; 26 0.21656; 46 0.21246
|
||||
MIX 46; 26 0.35027; 46 0.45270; 66 0.19703
|
||||
MIX 66; 46 0.38368; 66 0.44579; 86 0.17053
|
||||
MIX 86; 66 0.46286; 86 0.42143; 106 0.11571
|
||||
MIX 106; 86 0.81000; 106 0.19000
|
||||
MIX 6; 6 0.90712; 27 0.09288
|
||||
MIX 27; 6 0.57098; 27 0.21656; 47 0.21246
|
||||
MIX 47; 27 0.35027; 47 0.45270; 67 0.19703
|
||||
MIX 67; 47 0.38368; 67 0.44579; 87 0.17053
|
||||
MIX 87; 67 0.46286; 87 0.42143; 107 0.11571
|
||||
MIX 107; 87 0.81000; 107 0.19000
|
||||
MIX 7; 7 0.90712; 28 0.09288
|
||||
MIX 28; 7 0.57098; 28 0.21656; 48 0.21246
|
||||
MIX 48; 28 0.35027; 48 0.45270; 68 0.19703
|
||||
MIX 68; 48 0.38368; 68 0.44579; 88 0.17053
|
||||
MIX 88; 68 0.46286; 88 0.42143; 108 0.11571
|
||||
MIX 108; 88 0.81000; 108 0.19000
|
||||
MIX 8; 8 0.90712; 29 0.09288
|
||||
MIX 29; 8 0.57098; 29 0.21656; 49 0.21246
|
||||
MIX 49; 29 0.35027; 49 0.45270; 69 0.19703
|
||||
MIX 69; 49 0.38368; 69 0.44579; 89 0.17053
|
||||
MIX 89; 69 0.46286; 89 0.42143; 109 0.11571
|
||||
MIX 109; 89 0.81000; 109 0.19000
|
||||
MIX 9; 9 0.90712; 30 0.09288
|
||||
MIX 30; 9 0.57098; 30 0.21656; 50 0.21246
|
||||
MIX 50; 30 0.35027; 50 0.45270; 70 0.19703
|
||||
MIX 70; 50 0.38368; 70 0.44579; 90 0.17053
|
||||
MIX 90; 70 0.46286; 90 0.42143; 110 0.11571
|
||||
MIX 110; 90 0.81000; 110 0.19000
|
||||
MIX 10; 10 0.90712; 31 0.09288
|
||||
MIX 31; 10 0.57098; 31 0.21656; 51 0.21246
|
||||
MIX 51; 31 0.35027; 51 0.45270; 71 0.19703
|
||||
MIX 71; 51 0.38368; 71 0.44579; 91 0.17053
|
||||
MIX 91; 71 0.46286; 91 0.42143; 111 0.11571
|
||||
MIX 111; 91 0.81000; 111 0.19000
|
||||
MIX 11; 11 0.90712; 32 0.09288
|
||||
MIX 32; 11 0.57098; 32 0.21656; 52 0.21246
|
||||
MIX 52; 32 0.35027; 52 0.45270; 72 0.19703
|
||||
MIX 72; 52 0.38368; 72 0.44579; 92 0.17053
|
||||
MIX 92; 72 0.46286; 92 0.42143; 112 0.11571
|
||||
MIX 112; 92 0.81000; 112 0.19000
|
||||
MIX 12; 12 0.90712; 33 0.09288
|
||||
MIX 33; 12 0.57098; 33 0.21656; 53 0.21246
|
||||
MIX 53; 33 0.35027; 53 0.45270; 73 0.19703
|
||||
MIX 73; 53 0.38368; 73 0.44579; 93 0.17053
|
||||
MIX 93; 73 0.46286; 93 0.42143; 113 0.11571
|
||||
MIX 113; 93 0.81000; 113 0.19000
|
||||
MIX 13; 13 0.90712; 34 0.09288
|
||||
MIX 34; 13 0.57098; 34 0.21656; 54 0.21246
|
||||
MIX 54; 34 0.35027; 54 0.45270; 74 0.19703
|
||||
MIX 74; 54 0.38368; 74 0.44579; 94 0.17053
|
||||
MIX 94; 74 0.46286; 94 0.42143; 114 0.11571
|
||||
MIX 114; 94 0.81000; 114 0.19000
|
||||
MIX 14; 14 0.90712; 35 0.09288
|
||||
MIX 35; 14 0.57098; 35 0.21656; 55 0.21246
|
||||
MIX 55; 35 0.35027; 55 0.45270; 75 0.19703
|
||||
MIX 75; 55 0.38368; 75 0.44579; 95 0.17053
|
||||
MIX 95; 75 0.46286; 95 0.42143; 115 0.11571
|
||||
MIX 115; 95 0.81000; 115 0.19000
|
||||
MIX 15; 15 0.90712; 36 0.09288
|
||||
MIX 36; 15 0.57098; 36 0.21656; 56 0.21246
|
||||
MIX 56; 36 0.35027; 56 0.45270; 76 0.19703
|
||||
MIX 76; 56 0.38368; 76 0.44579; 96 0.17053
|
||||
MIX 96; 76 0.46286; 96 0.42143; 116 0.11571
|
||||
MIX 116; 96 0.81000; 116 0.19000
|
||||
MIX 16; 16 0.90712; 37 0.09288
|
||||
MIX 37; 16 0.57098; 37 0.21656; 57 0.21246
|
||||
MIX 57; 37 0.35027; 57 0.45270; 77 0.19703
|
||||
MIX 77; 57 0.38368; 77 0.44579; 97 0.17053
|
||||
MIX 97; 77 0.46286; 97 0.42143; 117 0.11571
|
||||
MIX 117; 97 0.81000; 117 0.19000
|
||||
MIX 17; 17 0.90712; 38 0.09288
|
||||
MIX 38; 17 0.57098; 38 0.21656; 58 0.21246
|
||||
MIX 58; 38 0.35027; 58 0.45270; 78 0.19703
|
||||
MIX 78; 58 0.38368; 78 0.44579; 98 0.17053
|
||||
MIX 98; 78 0.46286; 98 0.42143; 118 0.11571
|
||||
MIX 118; 98 0.81000; 118 0.19000
|
||||
MIX 18; 18 0.90712; 39 0.09288
|
||||
MIX 39; 18 0.57098; 39 0.21656; 59 0.21246
|
||||
MIX 59; 39 0.35027; 59 0.45270; 79 0.19703
|
||||
MIX 79; 59 0.38368; 79 0.44579; 99 0.17053
|
||||
MIX 99; 79 0.46286; 99 0.42143; 119 0.11571
|
||||
MIX 119; 99 0.81000; 119 0.19000
|
||||
MIX 19; 19 0.90712; 40 0.09288
|
||||
MIX 40; 19 0.57098; 40 0.21656; 60 0.21246
|
||||
MIX 60; 40 0.35027; 60 0.45270; 80 0.19703
|
||||
MIX 80; 60 0.38368; 80 0.44579; 100 0.17053
|
||||
MIX 100; 80 0.46286; 100 0.42143; 120 0.11571
|
||||
MIX 120; 100 0.81000; 120 0.19000
|
||||
MIX 20; 20 0.90712; 41 0.09288
|
||||
MIX 41; 20 0.57098; 41 0.21656; 61 0.21246
|
||||
MIX 61; 41 0.35027; 61 0.45270; 81 0.19703
|
||||
MIX 81; 61 0.38368; 81 0.44579; 101 0.17053
|
||||
MIX 101; 81 0.46286; 101 0.42143; 121 0.11571
|
||||
MIX 121; 101 0.81000; 121 0.19000
|
||||
TRANSPORT
|
||||
-cells 20
|
||||
-shifts 5
|
||||
-flow_direction forward
|
||||
-time_step 3600
|
||||
-boundary_conditions flux flux
|
||||
-diffusion_coefficient 0.0
|
||||
-lengths 0.1
|
||||
-dispersivities 0.015
|
||||
-stagnant 5
|
||||
END
|
||||
SOLUTION 0 # Original solution reenters
|
||||
units mmol/l
|
||||
pH 7.0
|
||||
pe 13.0 O2(g) -0.7
|
||||
K 1.0
|
||||
N(5) 1.0
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
-file ex13c.sel
|
||||
-reset false
|
||||
-distance true
|
||||
-solution
|
||||
USER_PUNCH
|
||||
-headings Cl_mmol Na_mmol
|
||||
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
|
||||
TRANSPORT
|
||||
-shifts 10
|
||||
-punch_cells 1-20
|
||||
-punch_frequency 10
|
||||
USER_GRAPH 1 Example 13C
|
||||
-headings Distance Na Cl
|
||||
-chart_title "Dual Porosity, Finite-Difference Approximation"
|
||||
-axis_titles "Distance, in meters" "Millimoles per kilogram water"
|
||||
-axis_scale x_axis 0 2
|
||||
-axis_scale y_axis 0 0.8
|
||||
-plot_concentration_vs x
|
||||
-start
|
||||
10 GRAPH_X DIST
|
||||
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
|
||||
-end
|
||||
END
|
||||
104
examples_pc/ex14
104
examples_pc/ex14
@ -1,104 +0,0 @@
|
||||
TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions
|
||||
#
|
||||
# Use phreeqc.dat
|
||||
# Dzombak and Morel (1990) aqueous and surface complexation models for arsenic
|
||||
# are defined here
|
||||
#
|
||||
SURFACE_MASTER_SPECIES
|
||||
Surf SurfOH
|
||||
SURFACE_SPECIES
|
||||
SurfOH = SurfOH
|
||||
log_k 0.0
|
||||
SurfOH + H+ = SurfOH2+
|
||||
log_k 7.29
|
||||
SurfOH = SurfO- + H+
|
||||
log_k -8.93
|
||||
SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O
|
||||
log_k 29.31
|
||||
SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O
|
||||
log_k 23.51
|
||||
SurfOH + AsO4-3 = SurfOHAsO4-3
|
||||
log_k 10.58
|
||||
SOLUTION_MASTER_SPECIES
|
||||
As H3AsO4 -1.0 74.9216 74.9216
|
||||
SOLUTION_SPECIES
|
||||
H3AsO4 = H3AsO4
|
||||
log_k 0.0
|
||||
H3AsO4 = AsO4-3 + 3H+
|
||||
log_k -20.7
|
||||
H+ + AsO4-3 = HAsO4-2
|
||||
log_k 11.50
|
||||
2H+ + AsO4-3 = H2AsO4-
|
||||
log_k 18.46
|
||||
SOLUTION 1 Brine
|
||||
pH 5.713
|
||||
pe 4.0 O2(g) -0.7
|
||||
temp 25.
|
||||
units mol/kgw
|
||||
Ca .4655
|
||||
Mg .1609
|
||||
Na 5.402
|
||||
Cl 6.642 charge
|
||||
C .00396
|
||||
S .004725
|
||||
As .025 umol/kgw
|
||||
END
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Dolomite 0.0 1.6
|
||||
Calcite 0.0 0.1
|
||||
SAVE solution 1
|
||||
# prints initial condition to the selected-output file
|
||||
SELECTED_OUTPUT
|
||||
-file ex14.sel
|
||||
-reset false
|
||||
-step
|
||||
USER_PUNCH
|
||||
-head m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
|
||||
10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+"), SURF("As", "Surf")*1000
|
||||
END
|
||||
PRINT
|
||||
# skips print of initial exchange and initial surface to the selected-output file
|
||||
-selected_out false
|
||||
EXCHANGE 1
|
||||
-equil with solution 1
|
||||
X 1.0
|
||||
SURFACE 1
|
||||
-equil solution 1
|
||||
# assumes 1/10 of iron is HFO
|
||||
SurfOH 0.07 600. 30.
|
||||
END
|
||||
SOLUTION 0 20 x precipitation
|
||||
pH 4.6
|
||||
pe 4.0 O2(g) -0.7
|
||||
temp 25.
|
||||
units mmol/kgw
|
||||
Ca .191625
|
||||
Mg .035797
|
||||
Na .122668
|
||||
Cl .133704
|
||||
C .01096
|
||||
S .235153 charge
|
||||
EQUILIBRIUM_PHASES 0
|
||||
Dolomite 0.0 1.6
|
||||
Calcite 0.0 0.1
|
||||
CO2(g) -1.5 10.
|
||||
SAVE solution 0
|
||||
END
|
||||
PRINT
|
||||
-selected_out true
|
||||
-status false
|
||||
ADVECTION
|
||||
-cells 1
|
||||
-shifts 200
|
||||
-print_frequency 200
|
||||
USER_GRAPH 1 Example 14
|
||||
-headings PV As(ppb) Ca(M) Mg(M) Na(M) pH
|
||||
-chart_title "Chemical Evolution of the Central Oklahoma Aquifer"
|
||||
-axis_titles "Pore volumes or shift number" "Log(Concentration, in ppb or molal)" "pH"
|
||||
-axis_scale x_axis 0 200
|
||||
-axis_scale y_axis 1e-6 100 auto auto Log
|
||||
10 GRAPH_X STEP_NO
|
||||
20 GRAPH_Y TOT("As") * 74.92e6, TOT("Ca"), TOT("Mg"), TOT("Na")
|
||||
30 GRAPH_SY -LA("H+")
|
||||
END
|
||||
203
examples_pc/ex15
203
examples_pc/ex15
@ -1,203 +0,0 @@
|
||||
DATABASE ex15.dat
|
||||
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
|
||||
***********
|
||||
PLEASE NOTE: This problem requires database file ex15.dat!!
|
||||
***********
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
SOLUTION 0 Pulse solution with NTA and cobalt
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Nta 5.23
|
||||
Co 5.23
|
||||
Na 1000
|
||||
Cl 1000
|
||||
SOLUTION 1-10 Background solution initially filling column
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Na 1000
|
||||
Cl 1000
|
||||
COPY solution 0 100 # for use later on, and in
|
||||
COPY solution 1 101 # 20 cells model
|
||||
END
|
||||
RATES Rate expressions for the four kinetic reactions
|
||||
#
|
||||
HNTA-2
|
||||
-start
|
||||
10 Ks = 7.64e-7
|
||||
20 Ka = 6.25e-6
|
||||
30 qm = 1.407e-3/3600
|
||||
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
|
||||
50 f2 = MOL("O2")/(Ka + MOL("O2"))
|
||||
60 rate = -qm * KIN("Biomass") * f1 * f2
|
||||
70 moles = rate * TIME
|
||||
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
|
||||
90 SAVE moles
|
||||
-end
|
||||
#
|
||||
Biomass
|
||||
-start
|
||||
10 Y = 65.14
|
||||
20 b = 0.00208/3600
|
||||
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
|
||||
40 rate = -Y*rate -b*M
|
||||
50 moles = -rate * TIME
|
||||
60 if (M + moles) < 0 then moles = -M
|
||||
70 SAVE moles
|
||||
-end
|
||||
#
|
||||
Co_sorption
|
||||
-start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.07e-3
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
#
|
||||
CoNta_sorption
|
||||
-start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.33e-4
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
KINETICS 1-10 Four kinetic reactions for all cells
|
||||
HNTA-2
|
||||
-formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
|
||||
Biomass
|
||||
-formula H 0.0
|
||||
-m 1.36e-4
|
||||
Co_sorption
|
||||
-formula CoCl2
|
||||
-m 0.0
|
||||
-tol 1e-11
|
||||
CoNta_sorption
|
||||
-formula NaCoNta
|
||||
-m 0.0
|
||||
-tol 1e-11
|
||||
COPY kinetics 1 101 # to use with 20 cells
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
-file ex15.sel
|
||||
-mol Nta-3 CoNta- HNta-2 Co+2
|
||||
USER_PUNCH
|
||||
-headings hours Co_sorb CoNta_sorb Biomass
|
||||
-start
|
||||
10 punch TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
USER_GRAPH 1 Example 15
|
||||
-headings 10_cells: Co+2 CoNTA- HNTA-2 pH
|
||||
-chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Dissolved Species"
|
||||
-axis_titles "Time, in hours" "Micromoles per kilogram water" "pH"
|
||||
-axis_scale x_axis 0 75
|
||||
-axis_scale y_axis 0 4
|
||||
-axis_scale secondary_y_axis 5.799 6.8 0.2 0.1
|
||||
-plot_concentration_vs t
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4
|
||||
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4
|
||||
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4
|
||||
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
|
||||
-end
|
||||
USER_GRAPH 2 Example 15
|
||||
-headings 10_cells: Co+2 CoNTA- Biomass
|
||||
-chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Sorbed Species"
|
||||
-axis_titles "Time, in hours" "Nanomoles per kilogram water" \
|
||||
"Biomass, in milligrams per liter"
|
||||
-axis_scale x_axis 0 75
|
||||
-axis_scale y_axis 0 2
|
||||
-axis_scale secondary_y_axis 0 0.4
|
||||
-plot_concentration_vs t
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4
|
||||
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, \
|
||||
symbol_size = 4
|
||||
50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, \
|
||||
symbol_size = 4
|
||||
-end -end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
-cells 10
|
||||
-lengths 1
|
||||
-shifts 20
|
||||
-time_step 3600
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-dispersivities .05
|
||||
-correct_disp true
|
||||
-diffusion_coefficient 0.0
|
||||
-punch_cells 10
|
||||
-punch_frequency 1
|
||||
-print_cells 10
|
||||
-print_frequency 5
|
||||
|
||||
COPY solution 101 0 # initial column solution becomes influent
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
-shifts 55
|
||||
COPY cell 100 0 # for the 20 cell model...
|
||||
COPY cell 101 1-20
|
||||
END
|
||||
USER_PUNCH
|
||||
-start
|
||||
10 punch TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
-end
|
||||
USER_GRAPH 1
|
||||
-headings 20_cells: Co+2 CoNTA- HNTA-2 pH
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0
|
||||
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0
|
||||
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0
|
||||
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0
|
||||
-end
|
||||
USER_GRAPH 2
|
||||
-headings 20_cells: Co+2 CoNTA- Biomass
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0
|
||||
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0
|
||||
60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0
|
||||
-end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
-cells 20
|
||||
-lengths 0.5
|
||||
-shifts 40
|
||||
-initial_time 0
|
||||
-time_step 1800
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-dispersivities .05
|
||||
-correct_disp true
|
||||
-diffusion_coefficient 0.0
|
||||
-punch_cells 20
|
||||
-punch_frequency 2
|
||||
-print_cells 20
|
||||
-print_frequency 10
|
||||
COPY cell 101 0
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
-shifts 110
|
||||
END
|
||||
@ -1,64 +0,0 @@
|
||||
SOLUTION_MASTER_SPECIES
|
||||
C CO2 2.0 61.0173 12.0111
|
||||
Cl Cl- 0.0 Cl 35.453
|
||||
Co Co+2 0.0 58.93 58.93
|
||||
E e- 0.0 0.0 0.0
|
||||
H H+ -1. 1.008 1.008
|
||||
H(0) H2 0.0 1.008
|
||||
H(1) H+ -1. 1.008
|
||||
N NH4+ 0.0 14.0067 14.0067
|
||||
Na Na+ 0.0 Na 22.9898
|
||||
Nta Nta-3 3.0 1. 1.
|
||||
O H2O 0.0 16.00 16.00
|
||||
O(-2) H2O 0.0 18.016
|
||||
O(0) O2 0.0 16.00
|
||||
SOLUTION_SPECIES
|
||||
2H2O = O2 + 4H+ + 4e-
|
||||
log_k -86.08; -gamma 1e7 0.0
|
||||
2 H+ + 2 e- = H2
|
||||
log_k -3.15; -gamma 1e7 0.0
|
||||
H+ = H+
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
e- = e-
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
H2O = H2O
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
CO2 = CO2
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Na+ = Na+
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Cl- = Cl-
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Co+2 = Co+2
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
NH4+ = NH4+
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Nta-3 = Nta-3
|
||||
log_k 0.0; -gamma 1e7 0.0
|
||||
Nta-3 + 3H+ = H3Nta
|
||||
log_k 14.9; -gamma 1e7 0.0
|
||||
Nta-3 + 2H+ = H2Nta-
|
||||
log_k 13.3; -gamma 1e7 0.0
|
||||
Nta-3 + H+ = HNta-2
|
||||
log_k 10.3; -gamma 1e7 0.0
|
||||
Nta-3 + Co+2 = CoNta-
|
||||
log_k 11.7; -gamma 1e7 0.0
|
||||
2 Nta-3 + Co+2 = CoNta2-4
|
||||
log_k 14.5; -gamma 1e7 0.0
|
||||
Nta-3 + Co+2 + H2O = CoOHNta-2 + H+
|
||||
log_k 0.5; -gamma 1e7 0.0
|
||||
Co+2 + H2O = CoOH+ + H+
|
||||
log_k -9.7; -gamma 1e7 0.0
|
||||
Co+2 + 2H2O = Co(OH)2 + 2H+
|
||||
log_k -22.9; -gamma 1e7 0.0
|
||||
Co+2 + 3H2O = Co(OH)3- + 3H+
|
||||
log_k -31.5; -gamma 1e7 0.0
|
||||
CO2 + H2O = HCO3- + H+
|
||||
log_k -6.35; -gamma 1e7 0.0
|
||||
CO2 + H2O = CO3-2 + 2H+
|
||||
log_k -16.68; -gamma 1e7 0.0
|
||||
NH4+ = NH3 + H+
|
||||
log_k -9.3; -gamma 1e7 0.0
|
||||
H2O = OH- + H+
|
||||
log_k -14.0; -gamma 1e7 0.0
|
||||
END
|
||||
@ -1,176 +0,0 @@
|
||||
DATABASE ex15.dat
|
||||
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
|
||||
***********
|
||||
PLEASE NOTE: This problem requires database file ex15.dat!!
|
||||
***********
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
SOLUTION 0 Pulse solution with NTA and cobalt
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Nta 5.23
|
||||
Co 5.23
|
||||
Na 1000
|
||||
Cl 1000
|
||||
SOLUTION 1-10 Background solution initially filling column
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Na 1000
|
||||
Cl 1000
|
||||
COPY solution 0 100 # for use later on, and in
|
||||
COPY solution 1 101 # 20 cells model
|
||||
END
|
||||
RATES Rate expressions for the four kinetic reactions
|
||||
#
|
||||
HNTA-2
|
||||
-start
|
||||
10 Ks = 7.64e-7
|
||||
20 Ka = 6.25e-6
|
||||
30 qm = 1.407e-3/3600
|
||||
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
|
||||
50 f2 = MOL("O2")/(Ka + MOL("O2"))
|
||||
60 rate = -qm * KIN("Biomass") * f1 * f2
|
||||
70 moles = rate * TIME
|
||||
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
|
||||
90 SAVE moles
|
||||
-end
|
||||
#
|
||||
Biomass
|
||||
-start
|
||||
10 Y = 65.14
|
||||
20 b = 0.00208/3600
|
||||
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
|
||||
40 rate = -Y*rate -b*M
|
||||
50 moles = -rate * TIME
|
||||
60 if (M + moles) < 0 then moles = -M
|
||||
70 SAVE moles
|
||||
-end
|
||||
#
|
||||
Co_sorption
|
||||
-start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.07e-3
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
#
|
||||
CoNta_sorption
|
||||
-start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.33e-4
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
KINETICS 1-10 Four kinetic reactions for all cells
|
||||
HNTA-2
|
||||
-formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
|
||||
Biomass
|
||||
-formula H 0.0
|
||||
-m 1.36e-4
|
||||
Co_sorption
|
||||
-formula CoCl2
|
||||
-m 0.0
|
||||
-tol 1e-11
|
||||
CoNta_sorption
|
||||
-formula NaCoNta
|
||||
-m 0.0
|
||||
-tol 1e-11
|
||||
COPY kinetics 1 101 # to use with 20 cells
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
-file ex15.sel
|
||||
-mol Nta-3 CoNta- HNta-2 Co+2
|
||||
USER_PUNCH
|
||||
-headings hours Co_sorb CoNta_sorb Biomass
|
||||
-start
|
||||
10 punch TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
-end
|
||||
USER_GRAPH
|
||||
-headings 10_cells: Co+2 CoNTA- HNTA-2 pH
|
||||
-chart_title "Example 15"
|
||||
-axis_titles "Time / hours" "umol / kgw" "pH"
|
||||
-axis_scale x_axis 0 75
|
||||
-axis_scale y_axis 0 4
|
||||
-axis_scale secondary_y_axis 5.799 6.8 0.2 0.1
|
||||
-plot_concentration_vs t
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4
|
||||
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4
|
||||
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4
|
||||
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
|
||||
-end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
-cells 10
|
||||
-lengths 1
|
||||
-shifts 20
|
||||
-time_step 3600
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-dispersivities .05
|
||||
-correct_disp true
|
||||
-diffusion_coefficient 0.0
|
||||
-punch_cells 10
|
||||
-punch_frequency 1
|
||||
-print_cells 10
|
||||
-print_frequency 5
|
||||
COPY solution 101 0 # initial column solution becomes influent
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
-shifts 55
|
||||
COPY cell 100 0 # for the 20 cell model...
|
||||
COPY cell 101 1-20
|
||||
END
|
||||
USER_PUNCH
|
||||
-start
|
||||
10 punch TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
-end
|
||||
USER_GRAPH
|
||||
-headings 20_cells: Co+2 CoNTA- HNTA-2 pH
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0
|
||||
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0
|
||||
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0
|
||||
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0
|
||||
-end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
-cells 20
|
||||
-lengths 0.5
|
||||
-shifts 40
|
||||
-initial_time 0
|
||||
-time_step 1800
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-dispersivities .05
|
||||
-correct_disp true
|
||||
-diffusion_coefficient 0.0
|
||||
-punch_cells 20
|
||||
-punch_frequency 2
|
||||
-print_cells 20
|
||||
-print_frequency 10
|
||||
COPY cell 101 0
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
-shifts 110
|
||||
END
|
||||
@ -1,176 +0,0 @@
|
||||
DATABASE ex15.dat
|
||||
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
|
||||
***********
|
||||
PLEASE NOTE: This problem requires database file ex15.dat!!
|
||||
***********
|
||||
PRINT
|
||||
-reset false
|
||||
-echo_input true
|
||||
-status false
|
||||
SOLUTION 0 Pulse solution with NTA and cobalt
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Nta 5.23
|
||||
Co 5.23
|
||||
Na 1000
|
||||
Cl 1000
|
||||
SOLUTION 1-10 Background solution initially filling column
|
||||
units umol/L
|
||||
pH 6
|
||||
C .49
|
||||
O(0) 62.5
|
||||
Na 1000
|
||||
Cl 1000
|
||||
COPY solution 0 100 # to use with 20 cells
|
||||
COPY solution 1 101
|
||||
END
|
||||
RATES Rate expressions for the four kinetic reactions
|
||||
#
|
||||
HNTA-2
|
||||
-start
|
||||
10 Ks = 7.64e-7
|
||||
20 Ka = 6.25e-6
|
||||
30 qm = 1.407e-3/3600
|
||||
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
|
||||
50 f2 = MOL("O2")/(Ka + MOL("O2"))
|
||||
60 rate = -qm * KIN("Biomass") * f1 * f2
|
||||
70 moles = rate * TIME
|
||||
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
|
||||
90 SAVE moles
|
||||
-end
|
||||
#
|
||||
Biomass
|
||||
-start
|
||||
10 Y = 65.14
|
||||
20 b = 0.00208/3600
|
||||
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
|
||||
40 rate = -Y*rate -b*M
|
||||
50 moles = -rate * TIME
|
||||
60 if (M + moles) < 0 then moles = -M
|
||||
70 SAVE moles
|
||||
-end
|
||||
#
|
||||
Co_sorption
|
||||
-start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.07e-3
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
#
|
||||
CoNta_sorption
|
||||
-start
|
||||
10 km = 1/3600
|
||||
20 kd = 5.33e-4
|
||||
30 solids = 3.75e3
|
||||
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
|
||||
50 moles = rate * TIME
|
||||
60 if (M - moles) < 0 then moles = M
|
||||
70 SAVE moles
|
||||
-end
|
||||
KINETICS 1-10 Four kinetic reactions for all cells
|
||||
HNTA-2
|
||||
-formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
|
||||
Biomass
|
||||
-formula H 0.0
|
||||
-m 1.36e-4
|
||||
Co_sorption
|
||||
-formula CoCl2
|
||||
-m 0.0
|
||||
-tol 1e-11
|
||||
CoNta_sorption
|
||||
-formula NaCoNta
|
||||
-m 0.0
|
||||
-tol 1e-11
|
||||
# -cvode true; -cvode_order 3 # uncomment with 1000 times higher sorption rates
|
||||
COPY kinetics 1 101 # to use with 20 cells
|
||||
END
|
||||
SELECTED_OUTPUT
|
||||
-file ex15.sel
|
||||
-mol Nta-3 CoNta- HNta-2 Co+2
|
||||
USER_PUNCH
|
||||
-headings hours Co_sorb CoNta_sorb Biomass
|
||||
-start
|
||||
10 punch TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
-end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
-cells 10
|
||||
-lengths 1
|
||||
-shifts 20
|
||||
-time_step 3600
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-dispersivities .05
|
||||
-correct_disp true
|
||||
-diffusion_coefficient 0.0
|
||||
-punch_cells 10
|
||||
-punch_frequency 1
|
||||
-print_cells 10
|
||||
-print_frequency 5
|
||||
-warnings false
|
||||
USER_GRAPH
|
||||
-headings 10_cells: Co+2 CoNTA- Biomass
|
||||
-chart_title "Example 15, Sorbed Species"
|
||||
-axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)"
|
||||
-axis_scale x_axis 0 75
|
||||
-axis_scale y_axis 0 2
|
||||
-axis_scale secondary_y_axis 0 0.4
|
||||
-plot_concentration_vs t
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/2/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4
|
||||
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4
|
||||
50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
|
||||
-end
|
||||
COPY solution 101 0
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
-shifts 55
|
||||
COPY cell 100 0
|
||||
COPY cell 101 1-20
|
||||
END
|
||||
USER_PUNCH
|
||||
-start
|
||||
10 punch TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 punch KIN("Co_sorption")/3.75e3
|
||||
30 punch KIN("CoNta_sorption")/3.75e3
|
||||
40 punch KIN("Biomass")
|
||||
-end
|
||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||
-cells 20
|
||||
-lengths 0.5
|
||||
-shifts 40
|
||||
-initial_time 0
|
||||
-time_step 1800
|
||||
-flow_direction forward
|
||||
-boundary_conditions flux flux
|
||||
-dispersivities .05
|
||||
-correct_disp true
|
||||
-diffusion_coefficient 0.0
|
||||
-punch_cells 20
|
||||
-punch_frequency 2
|
||||
-print_cells 20
|
||||
-print_frequency 10
|
||||
USER_GRAPH
|
||||
-headings 20_cells: Co+2 CoNTA- Biomass
|
||||
-start
|
||||
10 x = TOTAL_TIME/3600 + 3600/4/3600
|
||||
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0
|
||||
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0
|
||||
60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0
|
||||
-end
|
||||
COPY cell 101 0
|
||||
END
|
||||
TRANSPORT Last 55 hours with background infilling solution
|
||||
-shifts 110
|
||||
END
|
||||
@ -1,32 +0,0 @@
|
||||
TITLE Example 16.--Inverse modeling of Sierra springs
|
||||
SOLUTION_SPREAD
|
||||
-units mmol/L
|
||||
Number pH Si Ca Mg Na K Alkalinity S(6) Cl
|
||||
1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014
|
||||
2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03
|
||||
|
||||
INVERSE_MODELING 1
|
||||
-solutions 1 2
|
||||
-uncertainty 0.025
|
||||
-range
|
||||
-phases
|
||||
Halite
|
||||
Gypsum
|
||||
Kaolinite precip
|
||||
Ca-montmorillonite precip
|
||||
CO2(g)
|
||||
Calcite
|
||||
Chalcedony precip
|
||||
Biotite dissolve
|
||||
Plagioclase dissolve
|
||||
-balances
|
||||
Ca 0.05 0.025
|
||||
PHASES
|
||||
Biotite
|
||||
KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4
|
||||
log_k 0.0 # No log_k, Inverse modeling only
|
||||
Plagioclase
|
||||
Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = \
|
||||
0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4
|
||||
log_k 0.0 # No log_k, inverse modeling only
|
||||
END
|
||||
@ -1,43 +0,0 @@
|
||||
DATABASE ../database/pitzer.dat
|
||||
TITLE Example 17.--Inverse modeling of Black Sea water evaporation
|
||||
SOLUTION 1 Black Sea water
|
||||
units mg/L
|
||||
density 1.014
|
||||
pH 8.0 # estimated
|
||||
Ca 233
|
||||
Mg 679
|
||||
Na 5820
|
||||
K 193
|
||||
S(6) 1460
|
||||
Cl 10340
|
||||
Br 35
|
||||
C 1 CO2(g) -3.5
|
||||
SOLUTION 2 Composition during halite precipitation
|
||||
units mg/L
|
||||
density 1.271
|
||||
pH 5.0 # estimated
|
||||
Ca 0.0
|
||||
Mg 50500
|
||||
Na 55200
|
||||
K 15800
|
||||
S(6) 76200
|
||||
Cl 187900
|
||||
Br 2670
|
||||
C 1 CO2(g) -3.5
|
||||
INVERSE_MODELING
|
||||
-solution 1 2
|
||||
-uncertainties .025
|
||||
-range
|
||||
-balances
|
||||
Br
|
||||
K
|
||||
Mg
|
||||
-phases
|
||||
H2O(g) pre
|
||||
Calcite pre
|
||||
CO2(g) pre
|
||||
Gypsum pre
|
||||
Halite pre
|
||||
Glauberite pre
|
||||
Polyhalite pre
|
||||
END
|
||||
@ -1,48 +0,0 @@
|
||||
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
|
||||
@ -1,69 +0,0 @@
|
||||
TITLE Example 18.--Inverse modeling of Madison aquifer
|
||||
SOLUTION 1 Recharge number 3
|
||||
units mmol/kgw
|
||||
temp 9.9
|
||||
pe 0.
|
||||
pH 7.55
|
||||
Ca 1.2
|
||||
Mg 1.01
|
||||
Na 0.02
|
||||
K 0.02
|
||||
Fe(2) 0.001
|
||||
Cl 0.02
|
||||
S(6) 0.16
|
||||
S(-2) 0
|
||||
C(4) 4.30
|
||||
-i 13C -7.0 1.4
|
||||
-i 34S 9.7 0.9
|
||||
SOLUTION 2 Mysse
|
||||
units mmol/kgw
|
||||
temp 63.
|
||||
pH 6.61
|
||||
pe 0.
|
||||
redox S(6)/S(-2)
|
||||
Ca 11.28
|
||||
Mg 4.54
|
||||
Na 31.89
|
||||
K 2.54
|
||||
Fe(2) 0.0004
|
||||
Cl 17.85
|
||||
S(6) 19.86
|
||||
S(-2) 0.26
|
||||
C(4) 6.87
|
||||
-i 13C -2.3 0.2
|
||||
-i 34S(6) 16.3 1.5
|
||||
-i 34S(-2) -22.1 7
|
||||
INVERSE_MODELING 1
|
||||
-solutions 1 2
|
||||
-uncertainty 0.05
|
||||
-range
|
||||
-isotopes
|
||||
13C
|
||||
34S
|
||||
-balances
|
||||
Fe(2) 1.0
|
||||
ph 0.1
|
||||
-phases
|
||||
Dolomite dis 13C 3.0 2
|
||||
Calcite pre 13C -1.5 1
|
||||
Anhydrite dis 34S 13.5 2
|
||||
CH2O dis 13C -25.0 5
|
||||
Goethite
|
||||
Pyrite pre 34S -22. 2
|
||||
CaX2 pre
|
||||
Ca.75Mg.25X2 pre
|
||||
MgX2 pre
|
||||
NaX
|
||||
Halite
|
||||
Sylvite
|
||||
PHASES
|
||||
Sylvite
|
||||
KCl = K+ + Cl-
|
||||
-log_k 0.0
|
||||
CH2O
|
||||
CH2O + H2O = CO2 + 4H+ + 4e-
|
||||
-log_k 0.0
|
||||
EXCHANGE_SPECIES
|
||||
0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2
|
||||
log_k 0.0
|
||||
END
|
||||
@ -1,51 +0,0 @@
|
||||
TITLE Example 19.--Linear, Freundlich and Langmuir isotherms for
|
||||
Cd sorption on loamy sand. Calculates Example 7.1
|
||||
from Appelo and Postma, 2005. Data from Christensen, 1984.
|
||||
SURFACE_MASTER_SPECIES
|
||||
Linear Linear
|
||||
Freundlich Freundlich
|
||||
Langmuir Langmuir
|
||||
SURFACE_SPECIES
|
||||
Linear = Linear
|
||||
Linear + Cd+2 = LinearCd+2
|
||||
-log_k -100.7 # log10(0.2) - 100
|
||||
-mole_balance LinearCdCl2
|
||||
Freundlich = Freundlich
|
||||
Freundlich + 0.722 Cd+2 = FreundlichCd+2
|
||||
-log_k -102.61 # log10(0.421) + (0.722 - 1) * log10(112.4e6) - 100
|
||||
-no_check
|
||||
-mole_balance FreundlichCdCl2
|
||||
Langmuir = Langmuir
|
||||
Langmuir + Cd+2 = LangmuirCd+2
|
||||
-log_k 6.56 # log10(112.4 / 30.9e-6)
|
||||
-mole_balance LangmuirCdCl2
|
||||
SURFACE 1
|
||||
Linear 1e100 1 1
|
||||
Freundlich 1e100 1 1
|
||||
Langmuir 8.45e-8 1 1 # 9.5 / 112.4e6
|
||||
-no_edl
|
||||
SOLUTION 1
|
||||
pH 6
|
||||
Ca 1
|
||||
Cl 2
|
||||
REACTION 1
|
||||
CdCl2 1
|
||||
0.7e-6 in 20
|
||||
USER_GRAPH Example 19
|
||||
-headings Linear Freundlich Langmuir
|
||||
-chart_title "Sorption Isotherms"
|
||||
-axis_titles "Dissolved Cd, in micrograms per kilogram water" \
|
||||
"Sorbed Cd, in micrograms per gram soil"
|
||||
-plot_tsv_file ex19_meas.tsv
|
||||
-axis_scale x_axis 0 40
|
||||
-axis_scale y_axis 0 6
|
||||
-initial_solutions true
|
||||
-start
|
||||
10 x = act("Cd+2") * 112.4e6
|
||||
20 PLOT_XY x, mol("LinearCd+2")*112e6, color = Green, symbol = None, line_width = 2
|
||||
30 PLOT_XY x, mol("FreundlichCd+2")*112e6, color = Blue, symbol = None, line_width = 2
|
||||
40 PLOT_XY x, mol("LangmuirCd+2")*112e6, color = Orange, symbol = None, line_width = 2
|
||||
-end
|
||||
PRINT
|
||||
-reset false
|
||||
END
|
||||
@ -1,17 +0,0 @@
|
||||
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
|
||||
|
@ -1,159 +0,0 @@
|
||||
TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil
|
||||
#
|
||||
PRINT
|
||||
-reset false
|
||||
-user_print true
|
||||
SURFACE_MASTER_SPECIES
|
||||
# Monodentate 60%
|
||||
H_a H_aH; H_b H_bH; H_c H_cH; H_d H_dH
|
||||
H_e H_eH; H_f H_fH; H_g H_gH; H_h H_hH
|
||||
# Bidentate 40%
|
||||
H_ab H_abH2; H_ad H_adH2; H_af H_afH2; H_ah H_ahH2
|
||||
H_bc H_bcH2; H_be H_beH2; H_bg H_bgH2; H_cd H_cdH2
|
||||
H_cf H_cfH2; H_ch H_chH2; H_de H_deH2; H_dg H_dgH2
|
||||
SURFACE_SPECIES
|
||||
H_aH = H_aH; log_k 0; H_bH = H_bH; log_k 0; H_cH = H_cH; log_k 0; \
|
||||
H_dH = H_dH; log_k 0;
|
||||
H_eH = H_eH; log_k 0; H_fH = H_fH; log_k 0; H_gH = H_gH; log_k 0; \
|
||||
H_hH = H_hH; log_k 0;
|
||||
|
||||
H_abH2 = H_abH2; log_k 0; H_adH2 = H_adH2; log_k 0; H_afH2 = H_afH2; log_k 0;
|
||||
H_ahH2 = H_ahH2; log_k 0; H_bcH2 = H_bcH2; log_k 0; H_beH2 = H_beH2; log_k 0;
|
||||
H_bgH2 = H_bgH2; log_k 0; H_cdH2 = H_cdH2; log_k 0; H_cfH2 = H_cfH2; log_k 0;
|
||||
H_chH2 = H_chH2; log_k 0; H_deH2 = H_deH2; log_k 0; H_dgH2 = H_dgH2; log_k 0;
|
||||
# Protons
|
||||
H_aH = H_a- + H+; log_k -1.59
|
||||
H_bH = H_b- + H+; log_k -2.70
|
||||
H_cH = H_c- + H+; log_k -3.82
|
||||
H_dH = H_d- + H+; log_k -4.93
|
||||
|
||||
H_eH = H_e- + H+; log_k -6.88
|
||||
H_fH = H_f- + H+; log_k -8.72
|
||||
H_gH = H_g- + H+; log_k -10.56
|
||||
H_hH = H_h- + H+; log_k -12.40
|
||||
|
||||
H_abH2 = H_abH- + H+; log_k -1.59; H_abH- = H_ab-2 + H+; log_k -2.70
|
||||
H_adH2 = H_adH- + H+; log_k -1.59; H_adH- = H_ad-2 + H+; log_k -4.93
|
||||
H_afH2 = H_afH- + H+; log_k -1.59; H_afH- = H_af-2 + H+; log_k -8.72
|
||||
H_ahH2 = H_ahH- + H+; log_k -1.59; H_ahH- = H_ah-2 + H+; log_k -12.40
|
||||
H_bcH2 = H_bcH- + H+; log_k -2.70; H_bcH- = H_bc-2 + H+; log_k -3.82
|
||||
H_beH2 = H_beH- + H+; log_k -2.70; H_beH- = H_be-2 + H+; log_k -6.88
|
||||
H_bgH2 = H_bgH- + H+; log_k -2.70; H_bgH- = H_bg-2 + H+; log_k -10.56
|
||||
H_cdH2 = H_cdH- + H+; log_k -3.82; H_cdH- = H_cd-2 + H+; log_k -4.93
|
||||
H_cfH2 = H_cfH- + H+; log_k -3.82; H_cfH- = H_cf-2 + H+; log_k -8.72
|
||||
H_chH2 = H_chH- + H+; log_k -3.82; H_chH- = H_ch-2 + H+; log_k -12.40
|
||||
H_deH2 = H_deH- + H+; log_k -4.93; H_deH- = H_de-2 + H+; log_k -6.88
|
||||
H_dgH2 = H_dgH- + H+; log_k -4.93; H_dgH- = H_dg-2 + H+; log_k -10.56
|
||||
# Calcium
|
||||
H_aH + Ca+2 = H_aCa+ + H+; log_k -3.20
|
||||
H_bH + Ca+2 = H_bCa+ + H+; log_k -3.20
|
||||
H_cH + Ca+2 = H_cCa+ + H+; log_k -3.20
|
||||
H_dH + Ca+2 = H_dCa+ + H+; log_k -3.20
|
||||
|
||||
H_eH + Ca+2 = H_eCa+ + H+; log_k -6.99
|
||||
H_fH + Ca+2 = H_fCa+ + H+; log_k -6.99
|
||||
H_gH + Ca+2 = H_gCa+ + H+; log_k -6.99
|
||||
H_hH + Ca+2 = H_hCa+ + H+; log_k -6.99
|
||||
|
||||
H_abH2 + Ca+2 = H_abCa + 2H+; log_k -6.40
|
||||
H_adH2 + Ca+2 = H_adCa + 2H+; log_k -6.40
|
||||
H_afH2 + Ca+2 = H_afCa + 2H+; log_k -7.45
|
||||
H_ahH2 + Ca+2 = H_ahCa + 2H+; log_k -10.2
|
||||
H_bcH2 + Ca+2 = H_bcCa + 2H+; log_k -6.40
|
||||
H_beH2 + Ca+2 = H_beCa + 2H+; log_k -10.2
|
||||
H_bgH2 + Ca+2 = H_bgCa + 2H+; log_k -10.2
|
||||
H_cdH2 + Ca+2 = H_cdCa + 2H+; log_k -6.40
|
||||
H_cfH2 + Ca+2 = H_cfCa + 2H+; log_k -10.2
|
||||
H_chH2 + Ca+2 = H_chCa + 2H+; log_k -10.2
|
||||
H_deH2 + Ca+2 = H_deCa + 2H+; log_k -10.2
|
||||
H_dgH2 + Ca+2 = H_dgCa + 2H+; log_k -10.2
|
||||
# Cadmium
|
||||
H_aH + Cd+2 = H_aCd+ + H+; log_k -1.52
|
||||
H_bH + Cd+2 = H_bCd+ + H+; log_k -1.52
|
||||
H_cH + Cd+2 = H_cCd+ + H+; log_k -1.52
|
||||
H_dH + Cd+2 = H_dCd+ + H+; log_k -1.52
|
||||
|
||||
H_eH + Cd+2 = H_eCd+ + H+; log_k -5.57
|
||||
H_fH + Cd+2 = H_fCd+ + H+; log_k -5.57
|
||||
H_gH + Cd+2 = H_gCd+ + H+; log_k -5.57
|
||||
H_hH + Cd+2 = H_hCd+ + H+; log_k -5.57
|
||||
|
||||
H_abH2 + Cd+2 = H_abCd + 2H+; log_k -3.04
|
||||
H_adH2 + Cd+2 = H_adCd + 2H+; log_k -3.04
|
||||
H_afH2 + Cd+2 = H_afCd + 2H+; log_k -7.09
|
||||
H_ahH2 + Cd+2 = H_ahCd + 2H+; log_k -7.09
|
||||
H_bcH2 + Cd+2 = H_bcCd + 2H+; log_k -3.04
|
||||
H_beH2 + Cd+2 = H_beCd + 2H+; log_k -7.09
|
||||
H_bgH2 + Cd+2 = H_bgCd + 2H+; log_k -7.09
|
||||
H_cdH2 + Cd+2 = H_cdCd + 2H+; log_k -3.04
|
||||
H_cfH2 + Cd+2 = H_cfCd + 2H+; log_k -7.09
|
||||
H_chH2 + Cd+2 = H_chCd + 2H+; log_k -7.09
|
||||
H_deH2 + Cd+2 = H_deCd + 2H+; log_k -7.09
|
||||
H_dgH2 + Cd+2 = H_dgCd + 2H+; log_k -7.09
|
||||
|
||||
END
|
||||
SURFACE 1
|
||||
# 1 g soil = 0.7% Organic Matter ~ 3.5 mg Organic Carbon.
|
||||
# 7.1 meq charge per g OC
|
||||
# For Psi vs I (= ionic strength) dependence, adapt specific surface area in PHRC:
|
||||
# SS = 159300 - 220800/(I)^0.09 + 91260/(I)^0.18
|
||||
# Example: SS = 46514 m2/g for I = 0.003 mol/l
|
||||
#
|
||||
# 3.5 mg OC, 0.025 meq total charge, distributed over the sites:
|
||||
# charge on 4 nHA sites: -2.84 / 4 * 3.5e-3 / 1e3 (eq)
|
||||
H_a 2.48e-06 46.5e3 3.50e-03
|
||||
H_b 2.48e-06; H_c 2.48e-06; H_d 2.48e-06
|
||||
# charge on 4 nHB sites: 0.5 * charge on nHA sites
|
||||
H_e 1.24e-06; H_f 1.24e-06; H_g 1.24e-06; H_h 1.24e-06
|
||||
# charge on 12 diprotic sites: -2.84 / 12 * 3.5e-3 / 1e3
|
||||
H_ab 8.28e-07; H_ad 8.28e-07; H_af 8.28e-07; H_ah 8.28e-07
|
||||
H_bc 8.28e-07; H_be 8.28e-07; H_bg 8.28e-07; H_cd 8.28e-07
|
||||
H_cf 8.28e-07; H_ch 8.28e-07; H_de 8.28e-07; H_dg 8.28e-07
|
||||
-donnan
|
||||
# 1 g soil = 2.79 mg Fe = 0.05 mmol Fe = 4.45 mg FeOOH
|
||||
# 10% has ferrihydrite reactivity
|
||||
Hfo_w 1e-6 600 4.45e-4
|
||||
Hfo_s 0.025e-6
|
||||
-equilibrate 1
|
||||
EXCHANGE 1
|
||||
X 55.7e-6
|
||||
-equilibrate 1
|
||||
SOLUTION 1
|
||||
pH 6.0
|
||||
Ca 1
|
||||
Cl 2
|
||||
Cd 1e-6
|
||||
REACTION 1
|
||||
CdCl2 1
|
||||
2e-6 in 20
|
||||
USER_GRAPH Example 19
|
||||
-headings Cd_HumicAcids CdX2 Cd_Hfo TOTAL
|
||||
-chart_title "Deterministic Sorption Model"
|
||||
-axis_titles "Dissolved Cd, in micrograms per kilogram water" \
|
||||
"Sorbed Cd, in micrograms per gram soil"
|
||||
-plot_tsv_file ex19_meas.tsv
|
||||
-axis_scale x_axis 0 40
|
||||
-axis_scale y_axis 0 6
|
||||
-initial_solutions true
|
||||
-start
|
||||
10 H_Cd = SURF("Cd", "H") + EDL("Cd", "H")
|
||||
20 print CHR$(10) + " ug Cd/L =", tot("Cd") * 112.4e6, " ug Cd/g = ", H_Cd * 112.4e6 \
|
||||
," Kd (L/kg) = ", H_Cd*1e3/tot("Cd"), " ug Cd/g in DL =", \
|
||||
EDL("Cd", "H") * 112.4e6
|
||||
30 print "Excess meq Ca in DL =", EDL("Ca", "H")*2 - EDL("water", "H") * tot("Ca")*2
|
||||
40 print "Excess meq Cl in DL =", EDL("Cl", "H") - EDL("water", "H") * tot("Cl")
|
||||
50 print "Surface charge =", EDL("Charge", "H")
|
||||
55 af_OM = 1 / 9
|
||||
60 H_Ca = (SURF("Ca", "H") + EDL("Ca", "H")) * af_OM
|
||||
70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"),\
|
||||
'%.'
|
||||
80 x = TOT("Cd") * 112.4e6
|
||||
90 H_Cd = H_Cd * 112.4e6 * af_OM
|
||||
100 CdX2 = mol("CdX2") * 112.4e6 * 0.96
|
||||
110 Hfo_Cd = (mol("Hfo_wOCd+") + mol("Hfo_sOCd+")) * 112.4e6
|
||||
120 PLOT_XY x, H_Cd, color = Green, line_width = 2, symbol = None
|
||||
130 PLOT_XY x, CdX2, color = Brown, line_width = 2, symbol = None
|
||||
140 PLOT_XY x, Hfo_Cd, color = Black, line_width = 2, symbol = None
|
||||
150 PLOT_XY x, H_Cd + CdX2 + Hfo_Cd, color = Red, line_width = 2, symbol = None
|
||||
-end
|
||||
END
|
||||
@ -1,26 +0,0 @@
|
||||
TITLE Example 2.--Temperature dependence of solubility
|
||||
of gypsum and anhydrite
|
||||
SOLUTION 1 Pure water
|
||||
pH 7.0
|
||||
temp 25.0
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gypsum 0.0 1.0
|
||||
Anhydrite 0.0 1.0
|
||||
REACTION_TEMPERATURE 1
|
||||
25.0 75.0 in 51 steps
|
||||
SELECTED_OUTPUT
|
||||
-file ex2.sel
|
||||
-temperature
|
||||
-si anhydrite gypsum
|
||||
USER_GRAPH 1 Example 2
|
||||
-headings Temperature Gypsum Anhydrite
|
||||
-chart_title "Gypsum-Anhydrite Stability"
|
||||
-axis_scale x_axis 25 75 5 0
|
||||
-axis_scale y_axis auto 0.05 0.1
|
||||
-axis_titles "Temperature, in degrees celsius" "Saturation index"
|
||||
-initial_solutions false
|
||||
-start
|
||||
10 graph_x TC
|
||||
20 graph_y SI("Gypsum") SI("Anhydrite")
|
||||
-end
|
||||
END
|
||||
@ -1,8 +0,0 @@
|
||||
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
|
||||
|
@ -1,8 +0,0 @@
|
||||
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
|
||||
|
@ -1,36 +0,0 @@
|
||||
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
|
||||
@ -1,158 +0,0 @@
|
||||
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, in moles" "Permil"
|
||||
-axis_scale x_axis 0 0.05 a a
|
||||
-axis_scale y_axis -10 30 a a
|
||||
-start
|
||||
10 PUT(GET(0) + 1, 0)
|
||||
20 PLOT_XY RXN*GET(0),ISO("R(18O)"), color=Red, line_w=2, symbol=None
|
||||
30 PLOT_XY RXN*GET(0),ISO("R(18O)_Calcite"), color=Green, line_w=2, symbol=None
|
||||
-end
|
||||
END
|
||||
USER_GRAPH 2 Example 20
|
||||
-headings Open--Dissolved Open-Calcite
|
||||
-chart_title "Carbon-13"
|
||||
-axis_titles "Marine calcite reacted, in moles" "Permil"
|
||||
-axis_scale x_axis 0 0.05 a a
|
||||
-axis_scale y_axis -25 5.0 a a
|
||||
-plot_tsv ex20-c13.tsv
|
||||
-start
|
||||
10 PLOT_XY RXN*GET(0),ISO("R(13C)"), color=Red, line_w=2, symbol=None
|
||||
20 PLOT_XY RXN*GET(0),ISO("R(13C)_Calcite"), color=Green, line_w=2, symbol=None
|
||||
-end
|
||||
END
|
||||
USER_GRAPH 3 Example 20
|
||||
-headings Open--Dissolved Open--Calcite
|
||||
-chart_title "Carbon-14"
|
||||
-axis_titles "Marine calcite reacted, in moles" "Percent modern carbon"
|
||||
-axis_scale x_axis 0 0.05 a a
|
||||
-axis_scale y_axis 0 100 a a
|
||||
-plot_tsv ex20-c14.tsv
|
||||
-start
|
||||
10 PLOT_XY RXN*GET(0),ISO("R(14C)"), color=Red, line_w=2, symbol=None
|
||||
20 PLOT_XY RXN*GET(0),ISO("R(14C)_Calcite"), color=Green, line_w=2, symbol=None
|
||||
-end
|
||||
END
|
||||
SOLUTION 1
|
||||
pH 5 charge
|
||||
pe 10
|
||||
C 2 CO2(g) -1.0
|
||||
[13C] -25 # permil
|
||||
[14C] 100 # pmc
|
||||
[18O] -5 # permil
|
||||
SELECTED_OUTPUT
|
||||
-reset false
|
||||
-file ex20_open
|
||||
USER_PUNCH
|
||||
-start
|
||||
10 FOR i = 1 to 100
|
||||
20 PUNCH EOL$ + "USE solution 1"
|
||||
30 PUNCH EOL$ + "USE solid_solution 1"
|
||||
40 PUNCH EOL$ + "USE reaction 1"
|
||||
50 PUNCH EOL$ + "SAVE solution 1"
|
||||
60 PUNCH EOL$ + "END"
|
||||
70 NEXT i
|
||||
-end
|
||||
END
|
||||
PRINT
|
||||
-selected_output false
|
||||
END
|
||||
INCLUDE$ ex20_open
|
||||
END
|
||||
#
|
||||
# Closed system calculation
|
||||
#
|
||||
USER_GRAPH 1 Oxygen-18
|
||||
-headings Closed--Dissolved Closed--Calcite
|
||||
-start
|
||||
10 PUT(GET(1) + 1, 1)
|
||||
20 PLOT_XY RXN*GET(1),ISO("R(18O)"), color=Blue, line_w=0, symbol=Circle
|
||||
30 PLOT_XY RXN*GET(1),ISO("R(18O)_Calcite"), color=Black, line_w=0, symbol=Circle
|
||||
-end
|
||||
END
|
||||
USER_GRAPH 2 Carbon-13
|
||||
-headings Closed--Dissolved Closed--Calcite
|
||||
-start
|
||||
10 PLOT_XY RXN*GET(1),ISO("R(13C)"), color=Blue, line_w=2, symbol=None
|
||||
20 PLOT_XY RXN*GET(1),ISO("R(13C)_Calcite"), color=Black, line_w=2, symbol=None
|
||||
-end
|
||||
END
|
||||
USER_GRAPH 3 Carbon-14
|
||||
-headings Closed--Dissolved Closed--Calcite
|
||||
-start
|
||||
10 PLOT_XY RXN*GET(1),ISO("R(14C)"), color=Blue, line_w=2, symbol=None
|
||||
20 PLOT_XY RXN*GET(1),ISO("R(14C)_Calcite"), color=Black, line_w=2, symbol=None
|
||||
-end
|
||||
END
|
||||
USER_PRINT
|
||||
10 PRINT "Calcite added: ", GET(1), GET(1)*0.0005, RXN
|
||||
SOLUTION 1
|
||||
pH 5 charge
|
||||
pe 10
|
||||
C 2 CO2(g) -1.0
|
||||
[13C] -25 # permil
|
||||
[14C] 100 # pmc
|
||||
[18O] -5 # permil
|
||||
END
|
||||
INCREMENTAL_REACTIONS true
|
||||
# Alternative to redefinition of REACTION 1
|
||||
#REACTION_MODIFY 1
|
||||
# -steps
|
||||
# 0.05
|
||||
# -equal_increments 1
|
||||
# -count_steps 100
|
||||
REACTION 1
|
||||
Calcite 9.8283e-001
|
||||
Ca[13C]O3(s) 1.1011e-002
|
||||
CaCO2[18O](s) 6.0825e-003
|
||||
Ca[13C]O2[18O](s) 6.8147e-005
|
||||
CaCO[18O]2(s) 1.2548e-005
|
||||
Ca[13C]O[18O]2(s) 1.4058e-007
|
||||
CaC[18O]3(s) 8.6284e-009
|
||||
Ca[13C][18O]3(s) 9.6671e-011
|
||||
0.05 mole in 100 steps
|
||||
RUN_CELLS
|
||||
-cells 1
|
||||
END
|
||||
|
||||
|
||||
347
examples_pc/ex21
347
examples_pc/ex21
@ -1,347 +0,0 @@
|
||||
TITLE Diffusion through Opalinus Clay in a radial diffusion cell,
|
||||
Appelo and others, 2010, GCA, v. 74, p. 1201-1219.
|
||||
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; -diagonal_scale true # -tolerance 1e-20 # because of low concentrations
|
||||
|
||||
SOLUTION 3 tracer solution
|
||||
pH 7.6; pe 14 O2(g) -1.0; temp 23
|
||||
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
|
||||
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
|
||||
# uncomment tracer concentrations and kg water 1 by 1...
|
||||
Hto 1.14e-6; -water 0.2
|
||||
# Cl_tr 2.505e-2; -water 0.502
|
||||
# Cs 1; Na_tr 1.87e-7; -water 1.02
|
||||
SELECTED_OUTPUT
|
||||
-file radial; -reset false
|
||||
USER_PUNCH
|
||||
# Define symbols and pi...
|
||||
1 nl$ = EOL$ # newline
|
||||
2 x$ = CHR$(35) # cross '#'
|
||||
3 sc$ = CHR$(59) # semicolon ';'
|
||||
4 pi = 2 * ARCTAN(1e10) # 3.14159...
|
||||
|
||||
# Define experimental parameters...
|
||||
10 height = 0.052 # length of the clay cylinder / m
|
||||
20 r_int = 6.58e-3 # inner radius of clay cylinder / m
|
||||
30 r_ext = 25.4e-3 # outer radius
|
||||
40 thickn_filter1 = 1.8e-3 # tracer-in filter thickness / m
|
||||
50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m
|
||||
60 por_filter1 = 0.418 # porosity
|
||||
70 por_filter2 = 0.367
|
||||
80 G_filter1 = 4.18 # geometrical factor. (for filters, G = por / 10)
|
||||
90 G_filter2 = 3.67
|
||||
100 V_end = 0.2 # volume of the tracer-out solution / L
|
||||
110 thickn_clay = r_ext - r_int # clay thickness / m
|
||||
120 por_clay = 0.159
|
||||
130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L)
|
||||
140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater)
|
||||
150 A_por = 37e3 * rho_b_eps # pore surface area / (m2/L porewater)
|
||||
|
||||
160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
|
||||
170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
|
||||
180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4)
|
||||
# experimental times (seconds) for HTO, 36Cl, 22Na and Cs, respectively,
|
||||
# in order of increasing times...
|
||||
200 DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000
|
||||
210 READ exp_time(1), exp_time(2), exp_time(3), exp_time(4)
|
||||
# scale y1-axis (flux) (not used)...
|
||||
230 DATA '1', '1', '1', '1'
|
||||
240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4)
|
||||
# scale y2-axis (mass) (not used)...
|
||||
260 DATA '1', '1', '1', '1'
|
||||
270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4)
|
||||
# scale max of the profile y axes...
|
||||
280 DATA '0 1.2e-9', '0 2.5e-5', '0 2e-10', '0 auto'
|
||||
290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4)
|
||||
300 DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto'
|
||||
310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4)
|
||||
|
||||
# Define model parameters...
|
||||
350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m2/s)
|
||||
360 nfilt1 = 1 # number of cells in filter 1
|
||||
370 nfilt2 = 1 # number of cells in filter 2
|
||||
380 nclay = 11 # number of clay cells
|
||||
390 f_free = 0.117 # fraction of free pore water (0.01 - 1)
|
||||
400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer
|
||||
410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters
|
||||
420 G_clay = por_clay^tort_n # geometrical factor
|
||||
430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion
|
||||
440 G_IL = 700 # geometrical factor for clay interlayers
|
||||
450 punch_time = 60 * 60 * 6 # punch time / seconds
|
||||
460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization
|
||||
470 IF nfilt1 = 0 THEN thickn_filter1 = 0
|
||||
480 IF nfilt2 = 0 THEN thickn_filter2 = 0
|
||||
|
||||
# See which tracer is present...
|
||||
490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE \
|
||||
IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3
|
||||
|
||||
# Define clay pore water composition...
|
||||
520 sol$ = nl$ + ' pH 7.6' + sc$ +' pe 14 O2(g) -1.0' + sc$ +' temp 23'
|
||||
530 sol$ = sol$ + nl$ + ' Na 240' + sc$ +' K 1.61' + sc$ +' Mg 16.9' + sc$ +' Ca 25.8' + sc$ +' Sr 0.505'
|
||||
540 sol$ = sol$ + nl$ + ' Cl 300' + sc$ +' S(6) 14.1' + sc$ +' Fe(2) 0.0' + sc$ +' Alkalinity 0.476'
|
||||
|
||||
# Define phases in which the tracers precipitate...
|
||||
550 tracer_phases$ = nl$ + 'PHASES '
|
||||
560 tracer_phases$ = tracer_phases$ + nl$ + ' A_Hto' + nl$ + ' Hto = Hto' + sc$ +' log_k -15'
|
||||
570 tracer_phases$ = tracer_phases$ + nl$ + ' A_Na_tr' + nl$ + ' Na_trCl = Na_tr+ + Cl-' + sc$ + ' log_k -14'
|
||||
580 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cl_tr' + nl$ + ' NaCl_tr = Na+ + Cl_tr-' + sc$ +' log_k -14'
|
||||
590 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cs' + nl$ + ' CsCl = Cs+ + Cl-' + sc$ + ' log_k -13'
|
||||
600 DIM tracer_equi$(4)
|
||||
610 FOR i = 1 TO 4
|
||||
620 tracer_equi$(i) = nl$ + 'A_' + tracer$(i) + ' 0 0'
|
||||
630 NEXT i
|
||||
|
||||
# Write solutions for the cells...
|
||||
650 punch nl$ + 'PRINT ' + sc$ + ' -reset false' + sc$ + ' -echo_input true' + sc$ + ' -user_print true'
|
||||
660 IF nfilt1 = 0 THEN GOTO 800
|
||||
670 punch nl$ + x$ + ' filter cells at tracer-in side...'
|
||||
680 r1 = r_int - thickn_filter1
|
||||
690 xf1 = thickn_filter1 / nfilt1
|
||||
700 FOR i = 1 TO nfilt1
|
||||
710 num$ = TRIM(STR$(i + 3)) + sc$
|
||||
720 V_water = 1e3 * height * por_filter1 * pi * (SQR(r1 + xf1) - SQR(r1))
|
||||
730 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water)
|
||||
740 punch sol$ + nl$
|
||||
750 r1 = r1 + xf1
|
||||
760 NEXT i
|
||||
|
||||
800 punch nl$ + nl$ + x$ + ' cells in Opalinus Clay...'
|
||||
810 r1 = r_int
|
||||
820 x = thickn_clay / nclay
|
||||
830 FOR i = 1 TO nclay
|
||||
840 num$ = TRIM(STR$(i + 3 + nfilt1)) + sc$
|
||||
850 V_water = 1e3 * height * por_clay * pi * (SQR(r1 + x) - SQR(r1))
|
||||
860 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water * f_free)
|
||||
870 punch sol$
|
||||
880 IF f_free = 1 and tracer = 1 THEN GOTO 960
|
||||
890 punch nl$ + 'SURFACE ' + num$ + ' -equil ' + num$
|
||||
900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water)
|
||||
910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water))
|
||||
920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water))
|
||||
930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por))
|
||||
940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$
|
||||
950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$
|
||||
960 r1 = r1 + x
|
||||
970 NEXT i
|
||||
|
||||
1000 IF nfilt2 = 0 THEN GOTO 1200
|
||||
1010 punch nl$ + nl$ + x$ + ' tracer-out filter cells...'
|
||||
1020 r1 = r_ext
|
||||
1030 xf2 = thickn_filter2 / nfilt2
|
||||
1040 FOR i = 1 TO nfilt2
|
||||
1050 num$ = TRIM(STR$(i + 3 + nfilt1 + nclay)) + sc$
|
||||
1060 V_water = 1e3 * height * por_filter2 * pi * (SQR(r1 + xf2) - SQR(r1))
|
||||
1070 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water)
|
||||
1080 punch sol$ + nl$
|
||||
1090 r1 = r1 + xf2
|
||||
1100 NEXT i
|
||||
|
||||
1200 punch nl$ + x$ + ' outside solution...'
|
||||
1210 num$ = TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + sc$
|
||||
1220 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_end)
|
||||
1230 punch sol$
|
||||
1240 punch nl$ + 'END'
|
||||
|
||||
# Write phases in which the tracers precipitate...
|
||||
1300 punch nl$ + tracer_phases$
|
||||
1310 punch nl$ + 'EQUILIBRIUM_PHASES ' + num$ + tracer_equi$(tracer)
|
||||
1312 If tracer = 3 THEN punch nl$ + tracer_equi$(tracer + 1)
|
||||
1320 punch nl$ + 'END'
|
||||
|
||||
# Define mixing factors for the diffusive flux between cells 1 and 2:
|
||||
# J_12 = -2 * Dw / (x_1 / g_1 + x_2 / g_2) * (c_2 - c_1)
|
||||
# Multiply with dt * A / (V = 1e-3 m3). (Actual volumes are given with SOLUTION; -water)
|
||||
# Use harmonic mean: g_1 = por_1 / G_1, g_2 = por_2 / G_2, x_1 = Delta(x_1), etc.
|
||||
1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1
|
||||
1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2
|
||||
1420 g = por_clay / G_clay
|
||||
# Find max time step = 0.5 * V_water * dx * G_factor / (Dw * por * A * fbc)
|
||||
# V_water = por * pi * height * ((r + dr)^2 - r^2)
|
||||
# A = por * pi * height * r * 2
|
||||
# At the inlet of the tracers, fbc = 2...
|
||||
1500 IF nfilt1 = 0 THEN GOTO 1530
|
||||
1510 r1 = r_int - thickn_filter1
|
||||
1520 ff = (SQR(r1 + xf1) - SQR(r1)) * xf1 * G_filter1 / (r1 * 2) / 2
|
||||
1530 ff1 = (SQR(r_int + x) - SQR(r_int)) * x * G_clay / (r_int * 2) / 2
|
||||
# Perhaps the clay has very small cells...
|
||||
1540 IF nfilt1 = 0 THEN ff = ff1 ELSE IF ff1 * 2 < ff THEN ff = ff1 * 2
|
||||
# Or at the filter1-clay transition, fbc = 1...
|
||||
1550 IF nfilt1 > 0 THEN ff1 = (SQR(r_int + x) - SQR(r_int)) * (xf1 / gf1 + x / g) / (2 * r_int * 2)
|
||||
1560 IF nfilt1 > 0 AND ff1 < ff THEN ff = ff1
|
||||
# Perhaps filter2 has very small cells...
|
||||
1570 IF nfilt2 > 0 THEN ff1 = (SQR(r_ext + xf2) - SQR(r_ext)) * xf2 * G_filter2 / (r_ext * 2)
|
||||
1580 IF nfilt2 > 0 AND ff1 < ff THEN ff = ff1
|
||||
1590 dt_max = 0.5 * ff / Dw
|
||||
# Check with punch times, set shifts...
|
||||
1610 IF punch_time < dt_max THEN dt = punch_time ELSE dt = dt_max
|
||||
1620 punch_fr = 1
|
||||
1630 IF dt < punch_time THEN punch_fr = ceil(punch_time / dt)
|
||||
1640 dt = punch_time / punch_fr
|
||||
1650 shifts = ceil(exp_time(tracer) / dt)
|
||||
# Write mixing factors...
|
||||
1700 punch nl$ + nl$ + x$ + ' mixing factors...'
|
||||
1710 r1 = r_int
|
||||
1720 IF nfilt1 > 0 THEN r1 = r_int - thickn_filter1
|
||||
1730 A = height * 2 * pi
|
||||
1740 FOR i = 0 TO nfilt1 + nclay + nfilt2
|
||||
1750 IF i = 0 OR i = nfilt1 + nclay + nfilt2 THEN fbc = 2 ELSE fbc = 1
|
||||
1760 IF i > nfilt1 OR nfilt1 = 0 THEN GOTO 1810
|
||||
1770 IF i < nfilt1 THEN mixf = Dw * fbc / (xf1 / gf1) * dt * A * r1 / 1e-3
|
||||
1780 IF i = nfilt1 THEN mixf = 2 * Dw / (xf1 / gf1 + x / g) * dt * A * r1 / 1e-3
|
||||
1790 IF i < nfilt1 THEN r1 = r1 + xf1 ELSE r1 = r1 + x
|
||||
1800 GOTO 1880
|
||||
1810 IF i > nfilt1 + nclay THEN GOTO 1860
|
||||
1820 mixf = Dw * fbc / (x / g) * dt * A * r1 / 1e-3
|
||||
1830 IF i = nfilt1 + nclay AND nfilt2 > 0 THEN mixf = 2 * Dw / (xf2 / gf2 + x / g) * dt * A * r1 / 1e-3
|
||||
1840 IF i < nfilt1 + nclay THEN r1 = r1 + x ELSE r1 = r1 + xf2
|
||||
1850 GOTO 1880
|
||||
1860 mixf = Dw * fbc / (xf2 / gf2) * dt * A * r1 / 1e-3
|
||||
1870 r1 = r1 + xf2
|
||||
1880 punch nl$ + 'MIX ' + TRIM(STR$(i + 3)) + sc$ + STR$(i + 4) + STR$(mixf)
|
||||
1890 NEXT i
|
||||
1900 punch nl$ + 'END'
|
||||
|
||||
# Write TRANSPORT...
|
||||
2000 punch nl$ + 'TRANSPORT'
|
||||
2010 stag = 2 + nfilt1 + nclay + nfilt2
|
||||
2020 punch nl$ + ' -warnings true'
|
||||
2030 punch nl$ + ' -shifts ' + TRIM(STR$(shifts))
|
||||
2040 punch nl$ + ' -flow diff' + sc$ + ' -cells 1' + sc$ + ' -bcon 1 2' + sc$ + ' -stag ' + TRIM(STR$(stag))
|
||||
2050 punch nl$ + ' -time ' + STR$(dt)
|
||||
2060 punch nl$ + ' -multi_D true ' + STR$(Dw) + STR$(por_clay) + ' 0.0 ' + TRIM(STR$(-tort_n))
|
||||
2070 punch nl$ + ' -interlayer_D ' + interlayer_D$ + ' 0.001 0.0 ' + TRIM(STR$(G_IL))
|
||||
2080 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag))
|
||||
|
||||
# Write USER_GRAPH...
|
||||
2180 FOR i = 0 to 1
|
||||
2190 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + i)) + ' Example 21' + nl$
|
||||
2200 punch nl$ + ' -chart_title " ' + tracer$(tracer + i) + ' Diffusion to Outer Cell"'
|
||||
2210 punch nl$ + ' -plot_tsv_file ex21_' + tracer$(tracer + i) + '_rad.tsv'
|
||||
2220 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24)))
|
||||
2230 punch nl$ + ' -axis_titles "Time, in days" "Flux, in moles per square meter per second" \
|
||||
"Accumulated mass, in moles"'
|
||||
2240 punch nl$ + ' -plot_concentration_vs time'
|
||||
2250 punch nl$ + ' 10 days = total_time / (3600 * 24)'
|
||||
2260 punch nl$ + ' 20 a = equi("A_' + tracer$(tracer + i) + '")'
|
||||
2270 punch nl$ + ' 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)'
|
||||
2280 punch nl$ + ' 40 dt = get(1)'
|
||||
2290 A = 2 * pi * r_ext * height
|
||||
2300 i$ = TRIM(STR$(2 + i))
|
||||
2310 punch nl$ + ' 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) / dt /' + STR$(A) + \
|
||||
', color = Green, symbol = None'
|
||||
2320 punch nl$ + ' 60 put(a, ' + i$ + ')'
|
||||
2330 punch nl$ + ' 70 plot_xy days, equi("A_' + tracer$(tracer + i) + \
|
||||
'"), y_axis = 2, color = Red, symbol = None'
|
||||
2340 IF tracer < 3 THEN GOTO 2360
|
||||
2350 NEXT i
|
||||
2360 punch nl$ + 'END'
|
||||
|
||||
2400 IF profile$ = 'true' THEN GOSUB 3000
|
||||
2410 IF tracer < 3 THEN END # finished for Hto and Cl
|
||||
|
||||
# Continue with Cs...
|
||||
2420 IF profile$ = 'false' THEN punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' ELSE \
|
||||
punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + sc$ + ' -detach'
|
||||
2440 tracer = tracer + 1
|
||||
2450 punch nl$ + 'TRANSPORT'
|
||||
2460 shifts = ceil((exp_time(tracer) - exp_time(tracer - 1))/ dt)
|
||||
2480 punch nl$ + ' -shifts ' + TRIM(STR$(shifts))
|
||||
2490 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag))
|
||||
2500 punch nl$ + 'END'
|
||||
2510 IF profile$ = 'true' THEN GOSUB 3000
|
||||
2520 END # finished...
|
||||
|
||||
# Write TRANSPORT and USER_GRAPH for concentration profile...
|
||||
3000 punch nl$ + 'TRANSPORT'
|
||||
3010 punch nl$ + ' -shifts 0'
|
||||
3020 punch nl$ + ' -punch_fr 2' + sc$ + ' -punch_c 3-' + TRIM(STR$(2 + stag))
|
||||
# Write USER_GRAPH...
|
||||
3030 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach'
|
||||
3040 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + ' Example 21' + nl$
|
||||
3050 punch nl$ + ' -chart_title "' + tracer$(tracer) + ' Concentration Profile: Filter1 | Clay | Filter2"'
|
||||
3060 REM punch nl$ + ' -plot_tsv_file + tracer$(tracer) + '_prof.tsv'
|
||||
3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3))
|
||||
3080 punch nl$ + ' -axis_scale y_axis ' + profile_y1$(tracer)
|
||||
3090 punch nl$ + ' -axis_scale sy_axis ' + profile_y2$(tracer)
|
||||
3100 punch nl$ + ' -axis_titles ' + '"Distance, in millimeters" "Free pore-water molality" "Total molality"'
|
||||
3110 punch nl$ + ' -headings ' + tracer$(tracer) + '_free ' + tracer$(tracer) + '_tot'
|
||||
3120 punch nl$ + ' -plot_concentration_vs x'
|
||||
3130 punch nl$ + ' -initial_solutions true'
|
||||
3140 punch nl$ + ' 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)'
|
||||
3150 punch nl$ + ' 20 IF (' + TRIM(STR$(nfilt1)) + ' = 0 OR cell_no > ' + TRIM(STR$(nfilt1 + 3)) + ') THEN GOTO 60'
|
||||
3160 punch nl$ + ' 30 IF (cell_no = 4) THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1))
|
||||
3170 punch nl$ + ' 40 IF (cell_no > 4 AND cell_no < ' + TRIM(STR$(nfilt1 + 4)) + \
|
||||
') THEN xval = xval + ' + TRIM(STR$(xf1))
|
||||
3180 punch nl$ + ' 50 GOTO 200'
|
||||
3190 punch nl$ + ' 60 IF (cell_no = ' + TRIM(STR$(4 + nfilt1)) + ') THEN xval = xval + 0.5 * ' + \
|
||||
TRIM(STR$(xf1)) + ' + 0.5 * ' + TRIM(STR$(x))
|
||||
3200 punch nl$ + ' 70 IF (cell_no > ' + TRIM(STR$(4 + nfilt1)) + ' AND cell_no < ' + \
|
||||
TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + ' + TRIM(STR$(x)) + ' ELSE GOTO 90'
|
||||
3210 punch nl$ + ' 80 GOTO 200'
|
||||
3220 punch nl$ + ' 90 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + 0.5 * ' + \
|
||||
TRIM(STR$(x)) + ' + 0.5 * ' + TRIM(STR$(xf2))
|
||||
3230 punch nl$ + ' 100 IF (cell_no > ' + TRIM(STR$(4 + nfilt1 + nclay)) + ' AND cell_no <= ' + \
|
||||
TRIM(STR$(3 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + ' + TRIM(STR$(xf2))
|
||||
3240 punch nl$ + ' 110 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + \
|
||||
') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf2))
|
||||
3250 punch nl$ + ' 200 y1 = TOT("' + tracer$(tracer) + '")'
|
||||
3260 punch nl$ + ' 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus'
|
||||
3270 punch nl$ + ' 220 IF cell_no = 3 THEN put(y1, 15)'
|
||||
3280 punch nl$ + ' 230 IF (cell_no < ' + TRIM(STR$(4 + nfilt1)) + ' OR cell_no > ' + \
|
||||
TRIM(STR$(3 + nfilt1 + nclay)) + ') THEN GOTO 400'
|
||||
3290 punch nl$ + ' 240 y2 = SYS("' + tracer$(tracer) + '") / (tot("water") + edl("water"))'
|
||||
# Remove REM if total conc's per kg solid must be plotted (and adapt axis_titles)...
|
||||
3310 punch nl$ + ' 250 REM y2 = y2 / ' + TRIM(STR$(rho_b_eps)) + x$ + ' conc / kg solid'
|
||||
3320 punch nl$ + ' 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2'
|
||||
3330 punch nl$ + ' 270 IF (cell_no > ' + TRIM(STR$(5 + nfilt1)) + ') THEN GOTO 400'
|
||||
3340 punch nl$ + ' 280 IF ' + TRIM(STR$(nfilt1)) + ' THEN plot_xy ' + TRIM(STR$(thickn_filter1 * 1e3)) + \
|
||||
', get(15), color = Black, symbol = None'
|
||||
3350 punch nl$ + ' 290 IF ' + TRIM(STR$(nfilt2)) + ' THEN plot_xy ' + \
|
||||
TRIM(STR$((thickn_filter1 + thickn_clay) * 1e3)) + ', get(15), color = Black, symbol = None'
|
||||
3360 punch nl$ + ' 300 put(0, 15)'
|
||||
3370 punch nl$ + ' 400 put(xval, 14)'
|
||||
3380 punch nl$ + 'END'
|
||||
3390 RETURN
|
||||
END
|
||||
PRINT
|
||||
-selected_out false; -status false
|
||||
INCLUDE$ radial
|
||||
END
|
||||
@ -1,53 +0,0 @@
|
||||
Days A_36Cl Flux
|
||||
y_axis 2 1
|
||||
0.000e+00 0.000e+00
|
||||
5.000e-01 4.224e-14
|
||||
1.000e+00 3.029e-11
|
||||
1.500e+00 1.005e-12
|
||||
2.000e+00 7.506e-10
|
||||
2.500e+00 3.605e-12
|
||||
3.000e+00 3.336e-09
|
||||
3.500e+00 6.147e-12
|
||||
4.000e+00 7.743e-09
|
||||
4.500e+00 8.017e-12
|
||||
5.000e+00 1.349e-08
|
||||
5.500e+00 9.087e-12
|
||||
6.000e+00 2.001e-08
|
||||
6.500e+00 1.002e-11
|
||||
7.000e+00 2.719e-08
|
||||
7.500e+00 1.078e-11
|
||||
8.000e+00 3.492e-08
|
||||
8.500e+00 1.102e-11
|
||||
9.000e+00 4.282e-08
|
||||
9.500e+00 1.148e-11
|
||||
1.000e+01 5.106e-08
|
||||
1.050e+01 1.162e-11
|
||||
1.100e+01 5.939e-08
|
||||
1.150e+01 1.150e-11
|
||||
1.200e+01 6.763e-08
|
||||
1.250e+01 1.136e-11
|
||||
1.300e+01 7.578e-08
|
||||
1.351e+01 1.131e-11
|
||||
1.402e+01 8.406e-08
|
||||
1.451e+01 1.113e-11
|
||||
1.500e+01 9.187e-08
|
||||
1.549e+01 1.141e-11
|
||||
1.598e+01 9.989e-08
|
||||
1.649e+01 1.104e-11
|
||||
1.700e+01 1.080e-07
|
||||
1.750e+01 1.135e-11
|
||||
1.800e+01 1.161e-07
|
||||
1.950e+01 1.069e-11
|
||||
2.100e+01 1.391e-07
|
||||
2.200e+01 1.109e-11
|
||||
2.300e+01 1.550e-07
|
||||
2.400e+01 1.109e-11
|
||||
2.500e+01 1.709e-07
|
||||
2.650e+01 1.057e-11
|
||||
2.800e+01 1.936e-07
|
||||
2.900e+01 1.086e-11
|
||||
3.000e+01 2.092e-07
|
||||
3.100e+01 1.104e-11
|
||||
3.200e+01 2.250e-07
|
||||
3.350e+01 1.085e-11
|
||||
3.500e+01 2.484e-07
|
||||
|
Can't render this file because it has a wrong number of fields in line 3.
|
@ -1,804 +0,0 @@
|
||||
Days A_Cs Flux
|
||||
symbol_size 2
|
||||
y_axis 2 1
|
||||
2.000e+00 0.000e+00
|
||||
3.000e+00 0.000e+00
|
||||
4.000e+00 0.000e+00
|
||||
5.000e+00 0.000e+00
|
||||
7.000e+00 0.000e+00
|
||||
8.000e+00 0.000e+00
|
||||
9.000e+00 0.000e+00
|
||||
1.000e+01 0.000e+00
|
||||
1.100e+01 0.000e+00
|
||||
1.250e+01 0.000e+00
|
||||
1.399e+01 0.000e+00
|
||||
1.500e+01 0.000e+00
|
||||
1.600e+01 0.000e+00
|
||||
1.700e+01 0.000e+00
|
||||
1.800e+01 0.000e+00
|
||||
1.949e+01 0.000e+00
|
||||
2.099e+01 0.000e+00
|
||||
2.199e+01 0.000e+00
|
||||
2.299e+01 0.000e+00
|
||||
2.399e+01 0.000e+00
|
||||
2.500e+01 0.000e+00
|
||||
2.649e+01 0.000e+00
|
||||
2.799e+01 0.000e+00
|
||||
2.899e+01 0.000e+00
|
||||
3.000e+01 0.000e+00
|
||||
3.100e+01 0.000e+00
|
||||
3.200e+01 0.000e+00
|
||||
3.300e+01 0.000e+00
|
||||
3.500e+01 0.000e+00
|
||||
3.600e+01 0.000e+00
|
||||
3.700e+01 0.000e+00
|
||||
3.800e+01 0.000e+00
|
||||
3.900e+01 0.000e+00
|
||||
4.000e+01 0.000e+00
|
||||
4.200e+01 0.000e+00
|
||||
4.300e+01 0.000e+00
|
||||
4.400e+01 0.000e+00
|
||||
4.500e+01 0.000e+00
|
||||
4.600e+01 0.000e+00
|
||||
4.700e+01 0.000e+00
|
||||
4.900e+01 0.000e+00
|
||||
5.000e+01 0.000e+00
|
||||
5.100e+01 0.000e+00
|
||||
5.200e+01 0.000e+00
|
||||
5.300e+01 0.000e+00
|
||||
5.449e+01 0.000e+00
|
||||
5.599e+01 0.000e+00
|
||||
5.699e+01 4.178e-13
|
||||
5.799e+01 6.002e-10
|
||||
5.899e+01 1.257e-12
|
||||
5.999e+01 2.403e-09
|
||||
6.150e+01 7.776e-12
|
||||
6.300e+01 1.917e-08
|
||||
6.400e+01 1.823e-11
|
||||
6.500e+01 4.531e-08
|
||||
6.600e+01 3.015e-11
|
||||
6.700e+01 8.856e-08
|
||||
6.850e+01 4.542e-11
|
||||
7.000e+01 1.863e-07
|
||||
7.100e+01 6.332e-11
|
||||
7.200e+01 2.771e-07
|
||||
7.300e+01 7.770e-11
|
||||
7.400e+01 3.885e-07
|
||||
7.500e+01 8.712e-11
|
||||
7.700e+01 5.759e-07
|
||||
7.800e+01 1.173e-10
|
||||
7.900e+01 7.438e-07
|
||||
8.000e+01 1.484e-10
|
||||
8.100e+01 9.569e-07
|
||||
8.200e+01 1.399e-10
|
||||
8.400e+01 1.258e-06
|
||||
8.500e+01 1.893e-10
|
||||
8.600e+01 1.529e-06
|
||||
8.700e+01 1.928e-10
|
||||
8.800e+01 1.806e-06
|
||||
8.950e+01 1.838e-10
|
||||
9.100e+01 2.201e-06
|
||||
9.200e+01 2.335e-10
|
||||
9.300e+01 2.536e-06
|
||||
9.400e+01 2.716e-10
|
||||
9.500e+01 2.925e-06
|
||||
9.650e+01 2.367e-10
|
||||
9.800e+01 3.435e-06
|
||||
9.900e+01 2.993e-10
|
||||
1.000e+02 3.864e-06
|
||||
1.010e+02 3.404e-10
|
||||
1.020e+02 4.352e-06
|
||||
1.035e+02 9.918e-10
|
||||
1.050e+02 6.485e-06
|
||||
1.060e+02 9.313e-10
|
||||
1.070e+02 7.821e-06
|
||||
1.080e+02 9.768e-10
|
||||
1.090e+02 9.222e-06
|
||||
1.100e+02 8.721e-10
|
||||
1.120e+02 1.110e-05
|
||||
1.130e+02 1.065e-09
|
||||
1.140e+02 1.262e-05
|
||||
1.150e+02 1.127e-09
|
||||
1.160e+02 1.424e-05
|
||||
1.170e+02 1.297e-09
|
||||
1.190e+02 1.703e-05
|
||||
1.200e+02 1.211e-09
|
||||
1.210e+02 1.877e-05
|
||||
1.220e+02 1.222e-09
|
||||
1.230e+02 2.052e-05
|
||||
1.240e+02 1.360e-09
|
||||
1.260e+02 2.345e-05
|
||||
1.270e+02 1.286e-09
|
||||
1.280e+02 2.529e-05
|
||||
1.290e+02 1.275e-09
|
||||
1.300e+02 2.712e-05
|
||||
1.310e+02 1.295e-09
|
||||
1.330e+02 2.990e-05
|
||||
1.340e+02 1.378e-09
|
||||
1.350e+02 3.188e-05
|
||||
1.360e+02 1.293e-09
|
||||
1.370e+02 3.373e-05
|
||||
1.380e+02 1.494e-09
|
||||
1.400e+02 3.695e-05
|
||||
1.410e+02 1.388e-09
|
||||
1.420e+02 3.894e-05
|
||||
1.430e+02 1.393e-09
|
||||
1.440e+02 4.094e-05
|
||||
1.450e+02 1.531e-09
|
||||
1.470e+02 4.423e-05
|
||||
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6.020e+02 5.362e-04
|
||||
6.030e+02 9.560e-10
|
||||
6.040e+02 5.375e-04
|
||||
6.050e+02 9.860e-10
|
||||
6.060e+02 5.390e-04
|
||||
6.075e+02 1.062e-09
|
||||
6.090e+02 5.412e-04
|
||||
6.100e+02 1.000e-09
|
||||
6.110e+02 5.427e-04
|
||||
6.120e+02 1.043e-09
|
||||
6.130e+02 5.442e-04
|
||||
6.145e+02 0.000e+00
|
||||
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|
||||
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|
||||
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|
||||
6.190e+02 9.937e-10
|
||||
6.200e+02 5.471e-04
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
6.390e+02 5.600e-04
|
||||
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|
||||
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|
||||
6.425e+02 9.707e-10
|
||||
6.440e+02 5.634e-04
|
||||
6.450e+02 8.445e-10
|
||||
6.460e+02 5.646e-04
|
||||
6.470e+02 9.198e-10
|
||||
6.480e+02 5.660e-04
|
||||
6.495e+02 9.103e-10
|
||||
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|
||||
6.520e+02 8.444e-10
|
||||
6.530e+02 5.691e-04
|
||||
6.540e+02 8.346e-10
|
||||
6.551e+02 5.703e-04
|
||||
6.565e+02 9.148e-10
|
||||
6.580e+02 5.723e-04
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
6.890e+02 0.000e+00
|
||||
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|
||||
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|
||||
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|
||||
6.940e+02 8.249e-10
|
||||
6.950e+02 5.936e-04
|
||||
6.960e+02 7.915e-10
|
||||
6.970e+02 5.947e-04
|
||||
6.985e+02 8.024e-10
|
||||
7.000e+02 5.965e-04
|
||||
7.010e+02 5.139e-10
|
||||
7.020e+02 5.972e-04
|
||||
7.030e+02 7.998e-10
|
||||
7.040e+02 5.983e-04
|
||||
7.055e+02 9.042e-10
|
||||
7.070e+02 6.003e-04
|
||||
7.080e+02 7.971e-10
|
||||
7.090e+02 6.014e-04
|
||||
7.100e+02 7.183e-11
|
||||
7.110e+02 6.015e-04
|
||||
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|
||||
7.140e+02 6.035e-04
|
||||
7.148e+02 9.950e-10
|
||||
7.157e+02 6.047e-04
|
||||
7.167e+02 8.417e-10
|
||||
7.177e+02 6.059e-04
|
||||
7.192e+02 9.130e-10
|
||||
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|
||||
7.219e+02 5.306e-11
|
||||
7.231e+02 6.079e-04
|
||||
7.240e+02 9.362e-10
|
||||
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|
||||
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|
||||
7.280e+02 6.110e-04
|
||||
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|
||||
7.300e+02 6.122e-04
|
||||
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|
||||
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|
||||
7.335e+02 8.173e-10
|
||||
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|
||||
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|
||||
7.370e+02 6.162e-04
|
||||
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|
||||
7.390e+02 6.162e-04
|
||||
7.405e+02 7.788e-11
|
||||
7.421e+02 6.164e-04
|
||||
7.430e+02 1.005e-09
|
||||
7.440e+02 6.177e-04
|
||||
7.451e+02 7.844e-10
|
||||
7.462e+02 6.190e-04
|
||||
7.481e+02 7.687e-10
|
||||
7.500e+02 6.211e-04
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
7.640e+02 7.573e-10
|
||||
7.650e+02 6.294e-04
|
||||
7.660e+02 7.782e-10
|
||||
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|
||||
7.685e+02 7.647e-10
|
||||
7.700e+02 6.321e-04
|
||||
7.710e+02 7.413e-10
|
||||
7.720e+02 6.332e-04
|
||||
7.730e+02 7.231e-10
|
||||
7.740e+02 6.342e-04
|
||||
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|
||||
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|
||||
7.781e+02 7.520e-10
|
||||
7.790e+02 6.368e-04
|
||||
7.800e+02 6.869e-10
|
||||
7.810e+02 6.378e-04
|
||||
7.825e+02 7.461e-10
|
||||
7.840e+02 6.394e-04
|
||||
7.850e+02 6.975e-10
|
||||
7.860e+02 6.404e-04
|
||||
7.870e+02 6.722e-10
|
||||
7.880e+02 6.414e-04
|
||||
7.895e+02 7.363e-10
|
||||
7.910e+02 6.430e-04
|
||||
7.920e+02 6.839e-10
|
||||
7.930e+02 6.439e-04
|
||||
7.940e+02 6.736e-10
|
||||
7.950e+02 6.449e-04
|
||||
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|
||||
7.980e+02 6.465e-04
|
||||
7.990e+02 7.064e-10
|
||||
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|
||||
8.010e+02 7.008e-10
|
||||
8.020e+02 6.485e-04
|
||||
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|
||||
8.050e+02 6.500e-04
|
||||
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|
||||
8.070e+02 6.510e-04
|
||||
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|
||||
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|
||||
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|
||||
8.120e+02 6.535e-04
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
8.280e+02 4.072e-10
|
||||
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|
||||
8.315e+02 6.773e-10
|
||||
8.330e+02 6.626e-04
|
||||
8.340e+02 6.395e-10
|
||||
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|
||||
8.360e+02 6.457e-10
|
||||
8.370e+02 6.644e-04
|
||||
8.385e+02 6.736e-10
|
||||
8.400e+02 6.659e-04
|
||||
8.410e+02 6.422e-10
|
||||
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|
||||
8.430e+02 6.227e-10
|
||||
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|
||||
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|
||||
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|
||||
8.480e+02 6.283e-10
|
||||
8.490e+02 6.700e-04
|
||||
8.500e+02 3.626e-10
|
||||
8.510e+02 6.705e-04
|
||||
8.525e+02 5.025e-10
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
8.720e+02 6.791e-04
|
||||
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|
||||
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|
||||
8.760e+02 6.918e-10
|
||||
8.770e+02 6.813e-04
|
||||
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|
||||
8.790e+02 6.823e-04
|
||||
8.805e+02 5.806e-10
|
||||
8.820e+02 6.836e-04
|
||||
8.830e+02 5.455e-10
|
||||
8.840e+02 6.844e-04
|
||||
8.850e+02 5.472e-10
|
||||
8.860e+02 6.851e-04
|
||||
8.875e+02 5.444e-10
|
||||
8.890e+02 6.863e-04
|
||||
8.900e+02 5.251e-10
|
||||
8.910e+02 6.871e-04
|
||||
8.920e+02 5.418e-10
|
||||
8.930e+02 6.878e-04
|
||||
8.945e+02 5.286e-10
|
||||
8.960e+02 6.890e-04
|
||||
8.970e+02 5.265e-10
|
||||
8.980e+02 6.897e-04
|
||||
8.990e+02 5.300e-10
|
||||
9.000e+02 6.905e-04
|
||||
9.015e+02 5.255e-10
|
||||
9.030e+02 6.916e-04
|
||||
9.040e+02 5.251e-10
|
||||
9.050e+02 6.924e-04
|
||||
9.060e+02 5.251e-10
|
||||
9.070e+02 6.932e-04
|
||||
9.085e+02 5.402e-10
|
||||
9.100e+02 6.943e-04
|
||||
9.110e+02 5.279e-10
|
||||
9.120e+02 6.951e-04
|
||||
9.130e+02 5.000e-10
|
||||
9.140e+02 6.958e-04
|
||||
9.155e+02 5.272e-10
|
||||
9.170e+02 6.969e-04
|
||||
9.180e+02 5.098e-10
|
||||
9.190e+02 6.977e-04
|
||||
9.200e+02 4.784e-10
|
||||
9.210e+02 6.983e-04
|
||||
9.225e+02 4.932e-10
|
||||
9.240e+02 6.994e-04
|
||||
9.250e+02 4.846e-10
|
||||
9.260e+02 7.001e-04
|
||||
9.270e+02 4.728e-10
|
||||
9.280e+02 7.008e-04
|
||||
9.295e+02 4.993e-10
|
||||
9.310e+02 7.018e-04
|
||||
9.320e+02 4.867e-10
|
||||
9.330e+02 7.025e-04
|
||||
9.340e+02 4.916e-10
|
||||
9.350e+02 7.033e-04
|
||||
9.365e+02 4.960e-10
|
||||
9.380e+02 7.043e-04
|
||||
9.390e+02 4.937e-10
|
||||
9.400e+02 7.050e-04
|
||||
9.410e+02 4.923e-10
|
||||
9.420e+02 7.057e-04
|
||||
|
Can't render this file because it has a wrong number of fields in line 2.
|
@ -1,39 +0,0 @@
|
||||
Days A_HTO Flux
|
||||
y_axis 2 1
|
||||
0.000e+00 0.000e+00
|
||||
5.000e-01 3.700e-18
|
||||
1.000e+00 2.653e-15
|
||||
1.500e+00 5.798e-16
|
||||
2.000e+00 4.184e-13
|
||||
2.500e+00 1.043e-15
|
||||
3.000e+00 1.166e-12
|
||||
3.500e+00 1.337e-15
|
||||
4.000e+00 2.125e-12
|
||||
4.500e+00 1.455e-15
|
||||
5.000e+00 3.168e-12
|
||||
5.479e+00 1.607e-15
|
||||
5.958e+00 4.272e-12
|
||||
6.479e+00 1.546e-15
|
||||
7.000e+00 5.427e-12
|
||||
7.500e+00 1.633e-15
|
||||
8.000e+00 6.598e-12
|
||||
8.500e+00 1.538e-15
|
||||
9.000e+00 7.701e-12
|
||||
9.500e+00 1.623e-15
|
||||
1.000e+01 8.865e-12
|
||||
1.050e+01 1.545e-15
|
||||
1.100e+01 9.973e-12
|
||||
1.150e+01 1.600e-15
|
||||
1.200e+01 1.112e-11
|
||||
1.250e+01 1.562e-15
|
||||
1.300e+01 1.224e-11
|
||||
1.350e+01 1.562e-15
|
||||
1.400e+01 1.336e-11
|
||||
1.450e+01 1.562e-15
|
||||
1.500e+01 1.448e-11
|
||||
1.550e+01 1.548e-15
|
||||
1.600e+01 1.559e-11
|
||||
1.650e+01 1.534e-15
|
||||
1.700e+01 1.669e-11
|
||||
1.751e+01 1.491e-15
|
||||
1.801e+01 1.777e-11
|
||||
|
Can't render this file because it has a wrong number of fields in line 3.
|
@ -1,85 +0,0 @@
|
||||
Days A_22Na Flux
|
||||
y_axis 2 1
|
||||
0.000e+00 0.000e+00
|
||||
5.000e-01 2.775e-20
|
||||
1.000e+00 1.990e-17
|
||||
1.500e+00 5.969e-18
|
||||
2.000e+00 4.300e-15
|
||||
2.500e+00 3.793e-17
|
||||
3.000e+00 3.150e-14
|
||||
3.500e+00 9.832e-17
|
||||
4.000e+00 1.020e-13
|
||||
4.500e+00 1.548e-16
|
||||
5.000e+00 2.130e-13
|
||||
5.480e+00 2.048e-16
|
||||
5.960e+00 3.540e-13
|
||||
6.480e+00 2.347e-16
|
||||
7.000e+00 5.290e-13
|
||||
7.500e+00 2.747e-16
|
||||
8.000e+00 7.260e-13
|
||||
8.500e+00 3.068e-16
|
||||
9.000e+00 9.460e-13
|
||||
9.500e+00 3.124e-16
|
||||
1.000e+01 1.170e-12
|
||||
1.050e+01 3.347e-16
|
||||
1.100e+01 1.410e-12
|
||||
1.150e+01 3.487e-16
|
||||
1.200e+01 1.660e-12
|
||||
1.250e+01 3.626e-16
|
||||
1.300e+01 1.920e-12
|
||||
1.350e+01 3.626e-16
|
||||
1.400e+01 2.180e-12
|
||||
1.450e+01 3.626e-16
|
||||
1.500e+01 2.440e-12
|
||||
1.550e+01 3.766e-16
|
||||
1.600e+01 2.710e-12
|
||||
1.650e+01 3.766e-16
|
||||
1.700e+01 2.980e-12
|
||||
1.751e+01 3.314e-16
|
||||
1.801e+01 3.220e-12
|
||||
1.851e+01 4.085e-16
|
||||
1.900e+01 3.510e-12
|
||||
1.950e+01 3.905e-16
|
||||
2.000e+01 3.790e-12
|
||||
2.050e+01 3.905e-16
|
||||
2.100e+01 4.070e-12
|
||||
2.150e+01 3.905e-16
|
||||
2.200e+01 4.350e-12
|
||||
2.250e+01 3.905e-16
|
||||
2.300e+01 4.630e-12
|
||||
2.351e+01 3.866e-16
|
||||
2.401e+01 4.910e-12
|
||||
2.451e+01 3.487e-16
|
||||
2.501e+01 5.160e-12
|
||||
2.551e+01 4.226e-16
|
||||
2.600e+01 5.460e-12
|
||||
2.650e+01 3.766e-16
|
||||
2.700e+01 5.730e-12
|
||||
2.750e+01 3.905e-16
|
||||
2.800e+01 6.010e-12
|
||||
2.850e+01 3.766e-16
|
||||
2.900e+01 6.280e-12
|
||||
2.950e+01 3.766e-16
|
||||
3.000e+01 6.550e-12
|
||||
3.050e+01 3.766e-16
|
||||
3.100e+01 6.820e-12
|
||||
3.150e+01 3.766e-16
|
||||
3.200e+01 7.090e-12
|
||||
3.250e+01 3.347e-16
|
||||
3.300e+01 7.330e-12
|
||||
3.350e+01 4.045e-16
|
||||
3.400e+01 7.620e-12
|
||||
3.450e+01 3.766e-16
|
||||
3.500e+01 7.890e-12
|
||||
3.550e+01 3.766e-16
|
||||
3.600e+01 8.160e-12
|
||||
3.650e+01 3.766e-16
|
||||
3.700e+01 8.430e-12
|
||||
3.750e+01 3.766e-16
|
||||
3.800e+01 8.700e-12
|
||||
3.850e+01 3.766e-16
|
||||
3.900e+01 8.970e-12
|
||||
3.950e+01 3.766e-16
|
||||
4.000e+01 9.240e-12
|
||||
4.050e+01 3.626e-16
|
||||
4.100e+01 9.500e-12
|
||||
|
Can't render this file because it has a wrong number of fields in line 3.
|
@ -1,58 +0,0 @@
|
||||
TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure
|
||||
with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
|
||||
SOLUTION 1
|
||||
GAS_PHASE 1
|
||||
-fixed_volume
|
||||
CO2(g) 0
|
||||
H2O(g) 0
|
||||
REACTION
|
||||
CO2 1; 0 27*1
|
||||
INCREMENTAL_REACTIONS true
|
||||
|
||||
USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C
|
||||
-plot_tsv_file co2.tsv
|
||||
-axis_titles "Pressure, in atmospheres" \
|
||||
"CO2 concentration, in moles per kilogram water"
|
||||
-axis_scale x_axis 0 500
|
||||
-axis_scale y_axis 0 2
|
||||
-connect_simulations false
|
||||
10 graph_x PR_P("CO2(g)")
|
||||
20 graph_y TOT("C(4)")
|
||||
-end
|
||||
USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C
|
||||
-headings 25C
|
||||
-axis_titles "Molar volume of CO2 gas, in liters per mole" \
|
||||
"CO2 pressure, in atmospheres"
|
||||
-axis_scale x_axis 0 1
|
||||
-axis_scale y_axis 0 500
|
||||
-connect_simulations false
|
||||
10 plot_xy gas_vm, gas_p symbol = None
|
||||
-end
|
||||
END
|
||||
|
||||
USE solution 1
|
||||
USE gas_phase 1
|
||||
USE reaction 1
|
||||
REACTION_TEMPERATURE 2
|
||||
50
|
||||
USER_GRAPH 2
|
||||
-headings 50C
|
||||
END
|
||||
|
||||
USE solution 1
|
||||
USE gas_phase 1
|
||||
USE reaction 1
|
||||
REACTION_TEMPERATURE 3
|
||||
75
|
||||
USER_GRAPH 2
|
||||
-headings 75C
|
||||
END
|
||||
|
||||
USE solution 1
|
||||
USE gas_phase 1
|
||||
USE reaction 1
|
||||
REACTION_TEMPERATURE 4
|
||||
100
|
||||
USER_GRAPH 2
|
||||
-headings 100C
|
||||
END
|
||||
@ -1,62 +0,0 @@
|
||||
TITLE Calculate gypsum/anhydrite transitions, 30 - 170 oC, 1 - 1000 atm
|
||||
Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2.
|
||||
PRINT; -reset false
|
||||
SOLUTION 1
|
||||
EQUILIBRIUM_PHASES
|
||||
Gypsum
|
||||
REACTION_TEMPERATURE
|
||||
30 90 in 10
|
||||
USER_GRAPH 1 Example 2B, (P, T)-dependent solubilities of Gypsum and Anhydrite
|
||||
-plot_tsv_file ex2b.tsv
|
||||
-axis_titles "Temperature, in degrees celsius" "Solubility, in moles per \
|
||||
kilogram water"
|
||||
-axis_scale x_axis 30 170
|
||||
-axis_scale y_axis 1e-3 0.05 auto auto log
|
||||
10 plot_xy tc, tot("Ca"), color = Red, symbol = None
|
||||
-end
|
||||
END # 1st simulation
|
||||
|
||||
USE solution 1
|
||||
USE equilibrium_phases 1
|
||||
USE reaction_temperature 1
|
||||
REACTION_PRESSURE 2
|
||||
493
|
||||
USER_GRAPH
|
||||
10 plot_xy tc, tot("Ca"), color = Red, symbol = None
|
||||
END
|
||||
|
||||
USE solution 1
|
||||
USE equilibrium_phases 1
|
||||
USE reaction_temperature 1
|
||||
REACTION_PRESSURE 3
|
||||
987
|
||||
USER_GRAPH
|
||||
20 plot_xy tc, tot("Ca"), color = Red, symbol = None
|
||||
END # 2nd simulation
|
||||
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 4
|
||||
Anhydrite
|
||||
REACTION_TEMPERATURE 4
|
||||
50 170 in 10
|
||||
USER_GRAPH
|
||||
10 plot_xy tc, tot("Ca"), color = Green, symbol = None
|
||||
END
|
||||
|
||||
USE solution 1
|
||||
USE equilibrium_phases 4
|
||||
USE reaction_temperature 4
|
||||
USE reaction_pressure 2
|
||||
USER_GRAPH
|
||||
10 plot_xy tc, tot("Ca"), color = Green, symbol = None
|
||||
-end
|
||||
END
|
||||
|
||||
USE solution 1
|
||||
USE equilibrium_phases 4
|
||||
USE reaction_temperature 4
|
||||
USE reaction_pressure 3
|
||||
USER_GRAPH
|
||||
10 plot_xy tc, tot("Ca"), color = Green, symbol = None
|
||||
-end
|
||||
END
|
||||
@ -1,88 +0,0 @@
|
||||
t/oC Gypsum P=500.bar P=1000.bar Anhydrite P=500.bar P=1000.bar
|
||||
Color Red Red Red Green Green Green
|
||||
symbol Square Star Triangle Square Star Triangle
|
||||
30 1.626e-02
|
||||
30 1.782e-02
|
||||
35 1.781e-02
|
||||
35 1.701e-02
|
||||
37 1.709e-02
|
||||
37 1.608e-02
|
||||
36 1.536e-02
|
||||
37 1.544e-02
|
||||
40 1.489e-02
|
||||
40 1.607e-02
|
||||
45 1.534e-02
|
||||
45 1.458e-02
|
||||
48 1.465e-02
|
||||
48 1.518e-02
|
||||
50 1.406e-02
|
||||
50 1.510e-02
|
||||
50 1.605e-02
|
||||
55 1.486e-02
|
||||
61 1.462e-02
|
||||
65 1.454e-02
|
||||
70 1.417e-02
|
||||
70 1.483e-02
|
||||
72 1.453e-02
|
||||
75 1.394e-02
|
||||
79 1.372e-02
|
||||
85 1.392e-02
|
||||
89 1.302e-02
|
||||
90 1.263e-02
|
||||
92 1.282e-02
|
||||
40 2.502e-02
|
||||
50 2.338e-02
|
||||
61 2.276e-02
|
||||
67 2.263e-02
|
||||
79 2.082e-02
|
||||
50 3.288e-02
|
||||
50 3.477e-02
|
||||
67 3.382e-02
|
||||
79 3.128e-02
|
||||
83 3.048e-02
|
||||
60 1.078e-02
|
||||
65 1.045e-02
|
||||
65 9.980e-03
|
||||
72 1.002e-02
|
||||
75 8.341e-03
|
||||
85 7.639e-03
|
||||
85 7.151e-03
|
||||
92 6.227e-03
|
||||
93 5.917e-03
|
||||
96 5.737e-03
|
||||
100 6.188e-03
|
||||
100 5.505e-03
|
||||
99 4.923e-03
|
||||
101 4.823e-03
|
||||
100 4.584e-03
|
||||
105 4.995e-03
|
||||
108 3.991e-03
|
||||
121 4.322e-03
|
||||
129 2.845e-03
|
||||
130 2.663e-03
|
||||
126 2.456e-03
|
||||
140 2.741e-03
|
||||
146 2.376e-03
|
||||
151 2.303e-03
|
||||
160 1.652e-03
|
||||
157 1.508e-03
|
||||
154 1.532e-03
|
||||
154 1.456e-03
|
||||
149 1.357e-03
|
||||
147 1.195e-03
|
||||
150 1.549e-03
|
||||
141 1.640e-03
|
||||
99 9.251e-03
|
||||
101 8.970e-03
|
||||
102 8.923e-03
|
||||
105 8.391e-03
|
||||
107 8.347e-03
|
||||
124 5.404e-03
|
||||
124 5.543e-03
|
||||
131 4.541e-03
|
||||
157 2.639e-03
|
||||
98 1.477e-02
|
||||
106 1.374e-02
|
||||
125 9.124e-03
|
||||
131 7.668e-03
|
||||
156 4.811e-03
|
||||
|
Can't render this file because it has a wrong number of fields in line 4.
|
@ -1,42 +0,0 @@
|
||||
TITLE Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.
|
||||
SOLUTION 1 Pure water
|
||||
pH 7.0
|
||||
temp 25.0
|
||||
EQUILIBRIUM_PHASES
|
||||
CO2(g) -2.0
|
||||
Calcite 0.0
|
||||
SAVE solution 1
|
||||
END
|
||||
TITLE Example 3, part B.--Definition of seawater.
|
||||
SOLUTION 2 Seawater
|
||||
units ppm
|
||||
pH 8.22
|
||||
pe 8.451
|
||||
density 1.023
|
||||
temp 25.0
|
||||
Ca 412.3
|
||||
Mg 1291.8
|
||||
Na 10768.0
|
||||
K 399.1
|
||||
Si 4.28
|
||||
Cl 19353.0
|
||||
Alkalinity 141.682 as HCO3
|
||||
S(6) 2712.0
|
||||
END
|
||||
TITLE Example 3, part C.--Mix 70% groundwater, 30% seawater.
|
||||
MIX 1
|
||||
1 0.7
|
||||
2 0.3
|
||||
SAVE solution 3
|
||||
END
|
||||
TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite.
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Calcite 0.0
|
||||
Dolomite 0.0
|
||||
USE solution 3
|
||||
END
|
||||
TITLE Example 3, part E.--Equilibrate mixture with calcite only.
|
||||
EQUILIBRIUM_PHASES 2
|
||||
Calcite 0.0
|
||||
USE solution 3
|
||||
END
|
||||
@ -1,24 +0,0 @@
|
||||
TITLE Example 4a.--Rainwater evaporation
|
||||
SOLUTION 1 Precipitation from Central Oklahoma
|
||||
units mg/L
|
||||
pH 4.5 # estimated
|
||||
temp 25.0
|
||||
Ca .384
|
||||
Mg .043
|
||||
Na .141
|
||||
K .036
|
||||
Cl .236
|
||||
C(4) .1 CO2(g) -3.5
|
||||
S(6) 1.3
|
||||
N(-3) .208
|
||||
N(5) .237
|
||||
REACTION 1
|
||||
H2O -1.0
|
||||
52.73 moles
|
||||
SAVE solution 2
|
||||
END
|
||||
TITLE Example 4b.--Factor of 20 more solution
|
||||
MIX
|
||||
2 20.
|
||||
SAVE solution 3
|
||||
END
|
||||
@ -1,33 +0,0 @@
|
||||
TITLE Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite.
|
||||
SOLUTION 1 PURE WATER
|
||||
pH 7.0
|
||||
temp 25.0
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Pyrite 0.0
|
||||
Goethite 0.0
|
||||
Calcite 0.0
|
||||
CO2(g) -3.5
|
||||
Gypsum 0.0 0.0
|
||||
REACTION 1
|
||||
O2 1.0
|
||||
NaCl 0.5
|
||||
0.0 0.001 0.005 0.01 0.03 0.05
|
||||
SELECTED_OUTPUT
|
||||
-file ex5.sel
|
||||
-total Cl
|
||||
-si Gypsum
|
||||
-equilibrium_phases pyrite goethite calcite CO2(g) gypsum
|
||||
USER_GRAPH Example 5
|
||||
-headings Pyrite Goethite Calcite CO2(g) Gypsum SI_Gypsum
|
||||
-chart_title "Pyrite Oxidation"
|
||||
-axis_titles "O2 added, in millimoles" "Millimoles dissolved" \
|
||||
"Saturation index"
|
||||
10 x = RXN * 1e3
|
||||
20 PLOT_XY x, 1e3 * (10 - EQUI("Pyrite")), symbol = Plus
|
||||
30 PLOT_XY x, 1e3 * (10 - EQUI("Goethite")), symbol = Plus
|
||||
40 PLOT_XY x, 1e3 * (10 - EQUI("Calcite")), symbol = Plus
|
||||
50 PLOT_XY x, 1e3 * (10 - EQUI("CO2(g)")), symbol = Plus
|
||||
60 PLOT_XY x, 1e3 * (-EQUI("Gypsum")), symbol = Plus, color = Magenta
|
||||
70 PLOT_XY x, SI("Gypsum"), y-axis = 2, line_width = 2, symbol = Circle, \
|
||||
symbol_size = 8, color = Magenta
|
||||
END
|
||||
213
examples_pc/ex6
213
examples_pc/ex6
@ -1,213 +0,0 @@
|
||||
TITLE Simulation 6A.--React to phase boundaries.
|
||||
SOLUTION 1 PURE WATER
|
||||
pH 7.0 charge
|
||||
temp 25.0
|
||||
PHASES
|
||||
Gibbsite
|
||||
Al(OH)3 + 3 H+ = Al+3 + 3 H2O
|
||||
log_k 8.049
|
||||
delta_h -22.792 kcal
|
||||
Kaolinite
|
||||
Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
|
||||
log_k 5.708
|
||||
delta_h -35.306 kcal
|
||||
K-mica
|
||||
KAl3Si3O10(OH)2 + 10 H+ = 3 Al+3 + 3 H4SiO4 + K+
|
||||
log_k 12.970
|
||||
delta_h -59.377 kcal
|
||||
K-feldspar
|
||||
KAlSi3O8 + 4 H2O + 4 H+ = Al+3 + 3 H4SiO4 + K+
|
||||
log_k 0.875
|
||||
delta_h -12.467 kcal
|
||||
SELECTED_OUTPUT
|
||||
-file ex6A-B.sel
|
||||
-activities K+ H+ H4SiO4
|
||||
-si Gibbsite Kaolinite K-mica K-feldspar
|
||||
-equilibrium Gibbsite Kaolinite K-mica K-feldspar
|
||||
END
|
||||
TITLE Simulation 6A1.--Find amount of K-feldspar dissolved to
|
||||
reach gibbsite saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 KAlSi3O8 10.0
|
||||
Kaolinite 0.0 0.0
|
||||
K-mica 0.0 0.0
|
||||
K-feldspar 0.0 0.0
|
||||
USER_GRAPH 1 Simulation 6
|
||||
-headings 6A--Intersections
|
||||
-chart_title "K-Feldspar Reaction Path"
|
||||
-axis_titles "Log[H4SiO4]" "Log([K+] / [H+])"
|
||||
-axis_scale x_axis -8.0 0.0 1 1
|
||||
-axis_scale y_axis -1.0 8.0 1 1
|
||||
10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Red, line_w = 0, \
|
||||
symbol = Circle, symbol_size = 10
|
||||
END
|
||||
TITLE Simulation 6A2.--Find amount of K-feldspar dissolved to
|
||||
reach kaolinite saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 0.0
|
||||
Kaolinite 0.0 KAlSi3O8 10.0
|
||||
K-mica 0.0 0.0
|
||||
K-feldspar 0.0 0.0
|
||||
END
|
||||
TITLE Simulation 6A3.--Find amount of K-feldspar dissolved to
|
||||
reach K-mica saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 0.0
|
||||
Kaolinite 0.0 0.0
|
||||
K-mica 0.0 KAlSi3O8 10.0
|
||||
K-feldspar 0.0 0.0
|
||||
END
|
||||
TITLE Simulation 6A4.--Find amount of K-feldspar dissolved to
|
||||
reach K-feldspar saturation.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 0.0
|
||||
Kaolinite 0.0 0.0
|
||||
K-mica 0.0 0.0
|
||||
K-feldspar 0.0 KAlSi3O8 10.0
|
||||
END
|
||||
TITLE Simulation 6A5.--Find point with kaolinite present,
|
||||
but no gibbsite.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 KAlSi3O8 10.0
|
||||
Kaolinite 0.0 1.0
|
||||
END
|
||||
TITLE Simulation 6A6.--Find point with K-mica present,
|
||||
but no kaolinite
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Kaolinite 0.0 KAlSi3O8 10.0
|
||||
K-mica 0.0 1.0
|
||||
END
|
||||
TITLE Simulation 6B.--Path between phase boundaries.
|
||||
USE solution 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Kaolinite 0.0 0.0
|
||||
Gibbsite 0.0 0.0
|
||||
K-mica 0.0 0.0
|
||||
K-feldspar 0.0 0.0
|
||||
REACTION 1
|
||||
K-feldspar 1.0
|
||||
0.04 0.08 0.16 0.32 0.64 1.0 2.0 4.0
|
||||
8.0 16.0 32.0 64.0 100 200 umol
|
||||
USER_GRAPH
|
||||
-headings 6B--Increments
|
||||
10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 0, \
|
||||
symbol = XCross, symbol_size = 7
|
||||
END
|
||||
TITLE Simulation 6C.--kinetic calculation
|
||||
SOLUTION 1
|
||||
-units mol/kgw
|
||||
Al 1.e-13
|
||||
K 1.e-13
|
||||
Si 3.e-13
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Gibbsite 0.0 0.0
|
||||
Kaolinite 0.0 0.0
|
||||
K-mica 0.0 0.0
|
||||
KINETICS 1
|
||||
K-feldspar
|
||||
# k0 * A/V = 1e-16 mol/cm2/s * (10% fsp, 0.1mm cubes) 136/cm = 136.e-13 mol/dm3/s
|
||||
-parms 1.36e-11
|
||||
-m0 2.16
|
||||
-m 1.94
|
||||
-step_divide 1e-6
|
||||
-steps 1e2 1e3 1e4 1e5 1e6 1e7 1e8
|
||||
# -steps 1e2 1e3 1e4 1e5 63240.0 64950.0 1347610.0 1010300.0 45242800.0
|
||||
INCREMENTAL_REACTIONS true
|
||||
RATES
|
||||
K-feldspar
|
||||
-start
|
||||
10 REM store the initial amount of K-feldspar
|
||||
20 IF EXISTS(1) = 0 THEN PUT(M, 1)
|
||||
30 REM calculate moles of reaction
|
||||
40 SR_kfld = SR("K-feldspar")
|
||||
50 moles = PARM(1) * (M/M0)^0.67 * (1 - SR_kfld) * TIME
|
||||
60 REM The following is for printout of phase transitions
|
||||
80 REM Start Gibbsite
|
||||
90 if ABS(SI("Gibbsite")) > 1e-3 THEN GOTO 150
|
||||
100 i = 2
|
||||
110 GOSUB 1500
|
||||
150 REM Start Gibbsite -> Kaolinite
|
||||
160 if ABS(SI("Kaolinite")) > 1e-3 THEN GOTO 200
|
||||
170 i = 3
|
||||
180 GOSUB 1500
|
||||
200 REM End Gibbsite -> Kaolinite
|
||||
210 if ABS(SI("Kaolinite")) > 1e-3 OR EQUI("Gibbsite") > 0 THEN GOTO 250
|
||||
220 i = 4
|
||||
230 GOSUB 1500
|
||||
250 REM Start Kaolinite -> K-mica
|
||||
260 if ABS(SI("K-mica")) > 1e-3 THEN GOTO 300
|
||||
270 i = 5
|
||||
280 GOSUB 1500
|
||||
300 REM End Kaolinite -> K-mica
|
||||
310 if ABS(SI("K-mica")) > 1e-3 OR EQUI("Kaolinite") > 0 THEN GOTO 350
|
||||
320 i = 6
|
||||
330 GOSUB 1500
|
||||
350 REM Start K-mica -> K-feldspar
|
||||
360 if ABS(SI("K-feldspar")) > 1e-3 THEN GOTO 1000
|
||||
370 i = 7
|
||||
380 GOSUB 1500
|
||||
1000 SAVE moles
|
||||
1010 END
|
||||
1500 REM subroutine to store data
|
||||
1510 if GET(i) >= M THEN RETURN
|
||||
1520 PUT(M, i)
|
||||
1530 PUT(TOTAL_TIME, i, 1)
|
||||
1540 PUT(LA("K+")-LA("H+"), i, 2)
|
||||
1550 PUT(LA("H4SiO4"), i, 3)
|
||||
1560 RETURN
|
||||
-end
|
||||
USER_PRINT
|
||||
10 DATA "A: Gibbsite ", "B: Gibbsite -> Kaolinite ", \
|
||||
"C: Gibbsite -> Kaolinite ", "D: Kaolinite -> K-mica ", \
|
||||
"E: Kaolinite -> K-mica ", "F: K-mica -> K-feldspar"
|
||||
20 PRINT \
|
||||
" Transition Time K-feldspar LA(K/H) LA(H4SiO4)"
|
||||
30 PRINT " transfer"
|
||||
40 PRINT " (umoles)"
|
||||
50 FOR i = 2 TO 7
|
||||
60 READ s$
|
||||
70 IF EXISTS(i) THEN PRINT s$, GET(i,1), (GET(1) - GET(i))*1e6, GET(i,2), GET(i,3)
|
||||
80 NEXT i
|
||||
SELECTED_OUTPUT
|
||||
-file ex6C.sel
|
||||
-reset false
|
||||
USER_PUNCH
|
||||
-headings pH+log[K] log[H4SiO4]
|
||||
10 PUNCH LA("K+")-LA("H+") LA("H4SiO4")
|
||||
USER_GRAPH
|
||||
-headings 6C--Kinetics
|
||||
10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 2, symbol = None
|
||||
END
|
||||
PRINT; -user_print false
|
||||
# --Plot the phase boundaries with USER_GRAPH..
|
||||
PHASES
|
||||
K_H; KH = K+ - H+; -no_check
|
||||
USER_GRAPH
|
||||
-initial_solutions true
|
||||
10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None
|
||||
SOLUTION 1
|
||||
pH 11; K 1 K_H 8; Al 1 Gibbsite; Si 1 K-mica
|
||||
SOLUTION 2
|
||||
pH 7; K 1 K-mica; Al 1 Gibbsite; Si 1 Kaolinite
|
||||
SOLUTION 3
|
||||
pH 7; K 1 K-mica; Al 1 K-feldspar; Si 1 Kaolinite
|
||||
SOLUTION 4
|
||||
pH 7; K 1 K_H -1; Al 1 Kaolinite; Si 1 K-feldspar
|
||||
END
|
||||
USER_GRAPH
|
||||
10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None
|
||||
SOLUTION 1
|
||||
pH 11; K 1 K_H 8; Al 1 K-feldspar; Si 1 K-mica
|
||||
SOLUTION 2
|
||||
pH 7; K 1 K-mica; Al 1 K-feldspar; Si 1 Kaolinite
|
||||
SOLUTION 3
|
||||
pH 7; K 1 K-mica; Al 1 Gibbsite; Si 1 Kaolinite
|
||||
SOLUTION 4
|
||||
pH 7; K 1 K_H -1; Al 1 Gibbsite; Si 1 Kaolinite
|
||||
END
|
||||
115
examples_pc/ex7
115
examples_pc/ex7
@ -1,115 +0,0 @@
|
||||
TITLE Example 7.--Organic decomposition with fixed-pressure and
|
||||
fixed-volume gas phases
|
||||
SOLUTION_MASTER_SPECIES
|
||||
N(-3) NH4+ 0.0 N
|
||||
SOLUTION_SPECIES
|
||||
NH4+ = NH3 + H+
|
||||
log_k -9.252
|
||||
delta_h 12.48 kcal
|
||||
-analytic 0.6322 -0.001225 -2835.76
|
||||
|
||||
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
|
||||
log_k 119.077
|
||||
delta_h -187.055 kcal
|
||||
-gamma 2.5000 0.0000
|
||||
PHASES
|
||||
NH3(g)
|
||||
NH3 = NH3
|
||||
log_k 1.770
|
||||
delta_h -8.170 kcal
|
||||
SOLUTION 1
|
||||
EQUILIBRIUM_PHASES 1
|
||||
Calcite
|
||||
CO2(g) -1.5
|
||||
SAVE solution 1
|
||||
SELECTED_OUTPUT
|
||||
-reset false
|
||||
-file ex7.sel
|
||||
-simulation true
|
||||
-state true
|
||||
-reaction true
|
||||
-si CO2(g) CH4(g) N2(g) NH3(g)
|
||||
-gas CO2(g) CH4(g) N2(g) NH3(g)
|
||||
END
|
||||
# Simulation 2: Decomposition of organic matter, CH2O(NH3).07,
|
||||
# at fixed pressure of 1.1 atm
|
||||
USE solution 1
|
||||
GAS_PHASE 1 Fixed-pressure gas phase
|
||||
-fixed_pressure
|
||||
-pressure 1.1
|
||||
CO2(g) 0.0
|
||||
CH4(g) 0.0
|
||||
N2(g) 0.0
|
||||
H2O(g) 0.0
|
||||
REACTION 1
|
||||
CH2O(NH3)0.07 1.0
|
||||
1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol
|
||||
USER_GRAPH 1 Example 7
|
||||
-headings Fixed_Pressure: CH4 CO2 N2 H2O #Volume
|
||||
-chart_title "Gas Composition"
|
||||
-axis_titles "Organic matter reacted, in millimoles" \
|
||||
"Log(Partial pressure, in atmospheres)" "Volume, in liters"
|
||||
-axis_scale x_axis 1 1e3 auto auto log
|
||||
-axis_scale y_axis -5.0 1.0 1 1
|
||||
-connect_simulations false
|
||||
-start
|
||||
10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100
|
||||
20 mM_OM = RXN * 1e3
|
||||
30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0
|
||||
40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross
|
||||
50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross
|
||||
60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross
|
||||
70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross
|
||||
100 REM end of program
|
||||
-end
|
||||
USER_GRAPH 2 Example 7
|
||||
-headings Fixed_P:...Pressure Fixed_P:...Volume
|
||||
-chart_title \
|
||||
"Total Gas Pressure and Volume"
|
||||
-axis_titles "Organic matter reacted, in millimoles" \
|
||||
"Log(Pressure, in atmospheres)" "Volume, in liters"
|
||||
-axis_scale x_axis 1 1e3 auto auto log
|
||||
-axis_scale y_axis -5.0 1.0 1 1
|
||||
-axis_scale y2_axis 1e-3 1e5 auto auto log
|
||||
-connect_simulations false
|
||||
-start
|
||||
10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100
|
||||
20 mM_OM = RXN * 1e3
|
||||
30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)"))
|
||||
40 vol = moles * 0.08207 * TK / 1.1
|
||||
50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross
|
||||
60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2
|
||||
100 REM end of program
|
||||
-end
|
||||
END
|
||||
# Simulation 3: Decomposition of organic matter, CH2O(NH3).07,
|
||||
# at fixed volume of 23.19 L
|
||||
USE solution 1
|
||||
USE reaction 1
|
||||
GAS_PHASE 1 Fixed volume gas phase
|
||||
-fixed_volume
|
||||
-volume 23.19
|
||||
CO2(g) 0.0
|
||||
CH4(g) 0.0
|
||||
N2(g) 0.0
|
||||
H2O(g) 0.0
|
||||
-equilibrate 1
|
||||
USER_GRAPH 1
|
||||
-headings Fixed_Volume: CH4 CO2 N2 H2O
|
||||
-start
|
||||
10 mM_OM = RXN * 1e3
|
||||
20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0
|
||||
30 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = Circle
|
||||
40 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = Circle
|
||||
50 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = Circle
|
||||
60 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = Circle, symbol_size = 5
|
||||
-end
|
||||
USER_GRAPH 2
|
||||
-headings Fixed_V:...Pressure Fixed_V:...Volume
|
||||
-start
|
||||
10 mM_OM = RXN * 1e3
|
||||
20 tot_p = SR("CH4(g)") + SR("CO2(g)") + SR("N2(g)") + SR("H2O(g)")
|
||||
30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle
|
||||
40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2
|
||||
-end
|
||||
END
|
||||
104
examples_pc/ex8
104
examples_pc/ex8
@ -1,104 +0,0 @@
|
||||
TITLE Example 8.--Sorption of zinc on hydrous iron oxides.
|
||||
SURFACE_SPECIES
|
||||
Hfo_sOH + H+ = Hfo_sOH2+
|
||||
log_k 7.18
|
||||
Hfo_sOH = Hfo_sO- + H+
|
||||
log_k -8.82
|
||||
Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
|
||||
log_k 0.66
|
||||
Hfo_wOH + H+ = Hfo_wOH2+
|
||||
log_k 7.18
|
||||
Hfo_wOH = Hfo_wO- + H+
|
||||
log_k -8.82
|
||||
Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
|
||||
log_k -2.32
|
||||
SURFACE 1
|
||||
Hfo_sOH 5e-6 600. 0.09
|
||||
Hfo_wOH 2e-4
|
||||
# -donnan
|
||||
END
|
||||
SOLUTION 1
|
||||
-units mmol/kgw
|
||||
pH 8.0
|
||||
Zn 0.0001
|
||||
Na 100. charge
|
||||
N(5) 100.
|
||||
SELECTED_OUTPUT
|
||||
-file Zn1e_7
|
||||
-reset false
|
||||
USER_PUNCH
|
||||
10 FOR i = 5.0 to 8 STEP 0.25
|
||||
20 a$ = EOL$ + "USE solution 1" + CHR$(59) + " USE surface 1" + EOL$
|
||||
30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$
|
||||
40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$
|
||||
50 a$ = a$ + "END" + EOL$
|
||||
60 PUNCH a$
|
||||
70 NEXT i
|
||||
END
|
||||
SOLUTION 2
|
||||
-units mmol/kgw
|
||||
pH 8.0
|
||||
Zn 0.1
|
||||
Na 100. charge
|
||||
N(5) 100.
|
||||
SELECTED_OUTPUT
|
||||
-file Zn1e_4
|
||||
-reset false
|
||||
USER_PUNCH
|
||||
10 FOR i = 5 to 8 STEP 0.25
|
||||
20 a$ = EOL$ + "USE solution 2" + CHR$(59) + " USE surface 1" + EOL$
|
||||
30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$
|
||||
40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$
|
||||
50 a$ = a$ + "END" + EOL$
|
||||
60 PUNCH a$
|
||||
70 NEXT i
|
||||
END
|
||||
#
|
||||
# Model definitions
|
||||
#
|
||||
PHASES
|
||||
Fix_H+
|
||||
H+ = H+
|
||||
log_k 0.0
|
||||
END
|
||||
#
|
||||
# Zn = 1e-7
|
||||
SELECTED_OUTPUT
|
||||
-file ex8.sel
|
||||
-reset true
|
||||
-molalities Zn+2 Hfo_wOZn+ Hfo_sOZn+
|
||||
USER_PUNCH
|
||||
10
|
||||
USER_GRAPH 1 Example 8
|
||||
-headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance
|
||||
-chart_title "Total Zn = 1e-7 molal"
|
||||
-axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents"
|
||||
-axis_scale x_axis 5.0 8.0 1 0.25
|
||||
-axis_scale y_axis 1e-11 1e-6 1 1 log
|
||||
-axis_scale sy_axis -0.15 0 0.03
|
||||
-start
|
||||
10 GRAPH_X -LA("H+")
|
||||
20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+")
|
||||
30 GRAPH_SY CHARGE_BALANCE * 1e3
|
||||
-end
|
||||
INCLUDE$ Zn1e_7
|
||||
END
|
||||
USER_GRAPH 1
|
||||
-detach
|
||||
END
|
||||
#
|
||||
# Zn = 1e-4
|
||||
USER_GRAPH 2 Example 8
|
||||
-chart_title "Total Zn = 1e-4 molal"
|
||||
-headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance
|
||||
-axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents"
|
||||
-axis_scale x_axis 5.0 8.0 1 0.25
|
||||
-axis_scale y_axis 1e-8 1e-3 1 1 log
|
||||
-axis_scale sy_axis -0.15 0 0.03
|
||||
-start
|
||||
10 GRAPH_X -LA("H+")
|
||||
20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+")
|
||||
30 GRAPH_SY CHARGE_BALANCE * 1e3
|
||||
-end
|
||||
INCLUDE$ Zn1e_4
|
||||
END
|
||||
139
examples_pc/ex9
139
examples_pc/ex9
@ -1,139 +0,0 @@
|
||||
TITLE Example 9.--Kinetically controlled oxidation of ferrous
|
||||
iron. Decoupled valence states of iron.
|
||||
SOLUTION_MASTER_SPECIES
|
||||
Fe_di Fe_di+2 0.0 Fe_di 55.847
|
||||
Fe_tri Fe_tri+3 0.0 Fe_tri 55.847
|
||||
SOLUTION_SPECIES
|
||||
Fe_di+2 = Fe_di+2
|
||||
log_k 0.0
|
||||
Fe_tri+3 = Fe_tri+3
|
||||
log_k 0.0
|
||||
#
|
||||
# Fe+2 species
|
||||
#
|
||||
Fe_di+2 + H2O = Fe_diOH+ + H+
|
||||
log_k -9.5
|
||||
delta_h 13.20 kcal
|
||||
#
|
||||
#... and also other Fe+2 species
|
||||
#
|
||||
Fe_di+2 + Cl- = Fe_diCl+
|
||||
log_k 0.14
|
||||
Fe_di+2 + CO3-2 = Fe_diCO3
|
||||
log_k 4.38
|
||||
Fe_di+2 + HCO3- = Fe_diHCO3+
|
||||
log_k 2.0
|
||||
Fe_di+2 + SO4-2 = Fe_diSO4
|
||||
log_k 2.25
|
||||
delta_h 3.230 kcal
|
||||
Fe_di+2 + HSO4- = Fe_diHSO4+
|
||||
log_k 1.08
|
||||
Fe_di+2 + 2HS- = Fe_di(HS)2
|
||||
log_k 8.95
|
||||
Fe_di+2 + 3HS- = Fe_di(HS)3-
|
||||
log_k 10.987
|
||||
Fe_di+2 + HPO4-2 = Fe_diHPO4
|
||||
log_k 3.6
|
||||
Fe_di+2 + H2PO4- = Fe_diH2PO4+
|
||||
log_k 2.7
|
||||
Fe_di+2 + F- = Fe_diF+
|
||||
log_k 1.0
|
||||
#
|
||||
# Fe+3 species
|
||||
#
|
||||
Fe_tri+3 + H2O = Fe_triOH+2 + H+
|
||||
log_k -2.19
|
||||
delta_h 10.4 kcal
|
||||
#
|
||||
#... and also other Fe+3 species
|
||||
#
|
||||
Fe_tri+3 + 2 H2O = Fe_tri(OH)2+ + 2 H+
|
||||
log_k -5.67
|
||||
delta_h 17.1 kcal
|
||||
Fe_tri+3 + 3 H2O = Fe_tri(OH)3 + 3 H+
|
||||
log_k -12.56
|
||||
delta_h 24.8 kcal
|
||||
Fe_tri+3 + 4 H2O = Fe_tri(OH)4- + 4 H+
|
||||
log_k -21.6
|
||||
delta_h 31.9 kcal
|
||||
2 Fe_tri+3 + 2 H2O = Fe_tri2(OH)2+4 + 2 H+
|
||||
log_k -2.95
|
||||
delta_h 13.5 kcal
|
||||
3 Fe_tri+3 + 4 H2O = Fe_tri3(OH)4+5 + 4 H+
|
||||
log_k -6.3
|
||||
delta_h 14.3 kcal
|
||||
Fe_tri+3 + Cl- = Fe_triCl+2
|
||||
log_k 1.48
|
||||
delta_h 5.6 kcal
|
||||
Fe_tri+3 + 2 Cl- = Fe_triCl2+
|
||||
log_k 2.13
|
||||
Fe_tri+3 + 3 Cl- = Fe_triCl3
|
||||
log_k 1.13
|
||||
Fe_tri+3 + SO4-2 = Fe_triSO4+
|
||||
log_k 4.04
|
||||
delta_h 3.91 kcal
|
||||
Fe_tri+3 + HSO4- = Fe_triHSO4+2
|
||||
log_k 2.48
|
||||
Fe_tri+3 + 2 SO4-2 = Fe_tri(SO4)2-
|
||||
log_k 5.38
|
||||
delta_h 4.60 kcal
|
||||
Fe_tri+3 + HPO4-2 = Fe_triHPO4+
|
||||
log_k 5.43
|
||||
delta_h 5.76 kcal
|
||||
Fe_tri+3 + H2PO4- = Fe_triH2PO4+2
|
||||
log_k 5.43
|
||||
Fe_tri+3 + F- = Fe_triF+2
|
||||
log_k 6.2
|
||||
delta_h 2.7 kcal
|
||||
Fe_tri+3 + 2 F- = Fe_triF2+
|
||||
log_k 10.8
|
||||
delta_h 4.8 kcal
|
||||
Fe_tri+3 + 3 F- = Fe_triF3
|
||||
log_k 14.0
|
||||
delta_h 5.4 kcal
|
||||
PHASES
|
||||
Goethite
|
||||
Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O
|
||||
log_k -1.0
|
||||
END
|
||||
SOLUTION 1
|
||||
pH 7.0
|
||||
pe 10.0 O2(g) -0.67
|
||||
Fe_di 0.1
|
||||
Na 10.
|
||||
Cl 10. charge
|
||||
EQUILIBRIUM_PHASES 1
|
||||
O2(g) -0.67
|
||||
RATES
|
||||
Fe_di_ox
|
||||
-start
|
||||
10 Fe_di = TOT("Fe_di")
|
||||
20 if (Fe_di <= 0) then goto 200
|
||||
30 p_o2 = SR("O2(g)")
|
||||
40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME
|
||||
200 SAVE moles
|
||||
-end
|
||||
KINETICS 1
|
||||
Fe_di_ox
|
||||
-formula Fe_di -1.0 Fe_tri 1.0
|
||||
-steps 100 400 3100 10800 21600 5.04e4 8.64e4 1.728e5 1.728e5 1.728e5 1.728e5
|
||||
-step_divide 1e-4
|
||||
INCREMENTAL_REACTIONS true
|
||||
SELECTED_OUTPUT
|
||||
-file ex9.sel
|
||||
-reset false
|
||||
USER_PUNCH
|
||||
-headings Days Fe(2) Fe(3) pH si_goethite
|
||||
10 PUNCH SIM_TIME / 3600 / 24, TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"), \
|
||||
SI("Goethite")
|
||||
USER_GRAPH Example 9
|
||||
-headings _time_ Fe(2) Fe(3) pH
|
||||
-chart_title "Oxidation of Ferrous Iron"
|
||||
-axis_titles "Time, in days" "Micromole per kilogram water" "pH"
|
||||
-axis_scale secondary_y_axis 4.0 7.0 1.0 0.5
|
||||
-start
|
||||
10 GRAPH_X TOTAL_TIME / 3600 / 24
|
||||
20 GRAPH_Y TOT("Fe_tri")*1e6, TOT("Fe_di")*1e6
|
||||
30 GRAPH_SY -LA("H+")
|
||||
-end
|
||||
END
|
||||
@ -1,247 +0,0 @@
|
||||
|
||||
|
||||
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 0.001 0.0 700
|
||||
-punch_fr 14; -punch_c 17
|
||||
USER_GRAPH 1 Example 21
|
||||
|
||||
-chart_title " Hto Diffusion to Outer Cell"
|
||||
-plot_tsv_file ex21_Hto_rad.tsv
|
||||
-axis_scale x_axis 0 20
|
||||
-axis_titles "Time, in days" "Flux, in moles per square meter per second" "Accumulated mass, in moles"
|
||||
-plot_concentration_vs time
|
||||
10 days = total_time / (3600 * 24)
|
||||
20 a = equi("A_Hto")
|
||||
30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)
|
||||
40 dt = get(1)
|
||||
50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-003, color = Green, symbol = None
|
||||
60 put(a, 2)
|
||||
70 plot_xy days, equi("A_Hto"), 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 1.2e-9
|
||||
-axis_scale sy_axis 0 1.2e-9
|
||||
-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
|
||||
@ -1,7 +0,0 @@
|
||||
#!/bin/sh
|
||||
#sed "s/ \-0\.00 / 0\.00 /g" < $1 | sed "s/ \-0\.000 / 0\.000 /g" | sed "s/ \-0\.0000 / 0\.0000 /g" | \
|
||||
# sed "s/ \-0\.00 / 0\.00 /g" | sed "s/ \-0\.000 / 0\.000 /g" | sed "s/ \-0\.0000 / 0\.0000 /g" | \
|
||||
# sed "s/ \-0\.00$/ 0\.00/" | sed "s/ \-0\.000$/ 0\.000/" | sed "s/ \-0\.0000$/ 0\.0000/" | \
|
||||
# sed "s/e\-00/e\+00/g" > t
|
||||
sed -e "s/e\([-+]\)0\([0-9][0-9]\)/e\1\2/g" -e "s/e\-00/e\+00/g" -e "s/-\(0\.0*[ \t\n$]\)/ \1/g" -e "s/-\(0\.0*$\)/ \1/g" $1 > tyyy$1
|
||||
mv tyyy$1 $1
|
||||
Loading…
x
Reference in New Issue
Block a user