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72 lines
2.5 KiB
Plaintext
72 lines
2.5 KiB
Plaintext
TITLE Example 1.--Add uranium and speciate seawater.
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SOLUTION 1 SEAWATER FROM NORDSTROM ET AL. (1979)
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units ppm
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pH 8.22
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pe 8.451
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density 1.023
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temp 25.0
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redox O(0)/O(-2)
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Ca 412.3
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Mg 1291.8
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Na 10768.0
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K 399.1
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Fe 0.002
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Mn 0.0002 pe
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Si 4.28
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Cl 19353.0
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Alkalinity 141.682 as HCO3
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S(6) 2712.0
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N(5) 0.29 gfw 62.0
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N(-3) 0.03 as NH4
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U 3.3 ppb N(5)/N(-3)
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O(0) 1.0 O2(g) -0.7
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SOLUTION_MASTER_SPECIES
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U U+4 0.0 238.0290 238.0290
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U(4) U+4 0.0 238.0290
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U(5) UO2+ 0.0 238.0290
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U(6) UO2+2 0.0 238.0290
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SOLUTION_SPECIES
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#primary master species for U
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#is also secondary master species for U(4)
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U+4 = U+4
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log_k 0.0
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U+4 + 4 H2O = U(OH)4 + 4 H+
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log_k -8.538
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delta_h 24.760 kcal
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U+4 + 5 H2O = U(OH)5- + 5 H+
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log_k -13.147
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delta_h 27.580 kcal
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#secondary master species for U(5)
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U+4 + 2 H2O = UO2+ + 4 H+ + e-
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log_k -6.432
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delta_h 31.130 kcal
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#secondary master species for U(6)
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U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
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log_k -9.217
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delta_h 34.430 kcal
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UO2+2 + H2O = UO2OH+ + H+
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log_k -5.782
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delta_h 11.015 kcal
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2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
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log_k -5.626
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delta_h -36.04 kcal
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3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
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log_k -15.641
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delta_h -44.27 kcal
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UO2+2 + CO3-2 = UO2CO3
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log_k 10.064
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delta_h 0.84 kcal
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UO2+2 + 2CO3-2 = UO2(CO3)2-2
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log_k 16.977
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delta_h 3.48 kcal
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UO2+2 + 3CO3-2 = UO2(CO3)3-4
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log_k 21.397
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delta_h -8.78 kcal
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PHASES
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Uraninite
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UO2 + 4 H+ = U+4 + 2 H2O
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log_k -3.490
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delta_h -18.630 kcal
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END
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