TITLE Seawater

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
      
        Carnotite
	  K2(UO2)2(VO4)2 = 2K+ + 2UO2+2 + 2VO4-3 
        log_k          -56.730 
        delta_h        55 kcal 

        Autunite
        Ca(UO2)2(PO4)2 = Ca+2 + 2UO2+2 + 2PO4-3 
        log_k          -48.360 
        delta_h         0.0

SOLUTION 1
        units   ppm
        pH      8.22
        pe      8.451
        temp    25.0
        redox   N(5)/N(-3)                       
	  pH	 6.5
        S(6) 3.3 as SO4
	  N(5) 0.58 as NO3
        P(5) 0.1
        U    0.01
        V    0.01
        Cl	 0.22 
	  Na	 0.38 
        K	 0.36
        Ca	 0.20
        Mg	 0.30
        Alkalinity 0.68 as HCO3
        N(-3) 0.81 as NH4
SAVE solution 1
SELECTED_OUTPUT 
        -file ex21.txt 
   	  -step true
        -pH true
        -pe true
        -reaction true
	  -temperature true
        -alkalinity true
        -si CO2(g) CH4(g) N2(g) NH3(g) 
        -gases CO2(g) N2(g) NH3(g) 
        -totals Ca Na Cl S(6) N(5) Na K
        -molalities Ca+2 Na+ Cl-
END
TITLE Soil Processes
USE solution 1
EQUILIBRIUM_PHASES 1
        Autunite   0.0
        Carnotite  0.0
	  Hydroxylapatite  0.0
	  Fluorite 0.0
SAVE solution 1
SELECTED_OUTPUT 
        -file ex22.txt 
   	  -step true
        -pH true
        -pe true
        -reaction true
	  -temperature true
        -alkalinity true
        -si CO2(g) CH4(g) N2(g) NH3(g) 
        -gases CO2(g) N2(g) NH3(g) 
        -totals Ca Na Cl S(6) N(5) Na K
        -molalities Ca+2 Na+ Cl-
END
TITLE Evaporate water from soil
REACTION 1 
         H2O     -1.0 
         50.5 moles in 10 steps
REACTION_Temperature 1
	   25
USE solution 1
SAVE solution 1
SELECTED_OUTPUT 
        -file ex23.txt 
   	  -step true
        -pH true
        -pe true
        -reaction true
	  -temperature true
        -alkalinity true
        -si CO2(g) CH4(g) N2(g) NH3(g) 
        -gases CO2(g) N2(g) NH3(g) 
        -totals Ca Na Cl S(6) N(5) Na K
        -molalities Ca+2 Na+ Cl-
END
TITLE Vary temperature
REACTION_TEMPERATURE 2 
        10.0 25.0 in 160 steps 
USE solution 1
SAVE solution 1
SELECTED_OUTPUT 
        -file ex24.txt 
   	  -step true
        -pH true
        -pe true
        -reaction true
	  -temperature true
        -alkalinity true
        -si CO2(g) CH4(g) N2(g) NH3(g) 
        -gases CO2(g) N2(g) NH3(g) 
        -totals Ca Na Cl S(6) N(5) Na K
        -molalities Ca+2 Na+ Cl-
END
TITLE

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 

USE solution 1

SURFACE 1 
     Hfo_sOH        5e-6    600.    0.09 
     Hfo_wOH        2e-4 
SAVE solution 1
SELECTED_OUTPUT 
        -file ex25.txt 
   	  -step true
        -pH true
        -pe true
        -reaction true
	  -temperature true
        -alkalinity true
        -si CO2(g) CH4(g) N2(g) NH3(g) 
        -gases CO2(g) N2(g) NH3(g) 
        -totals Ca Na Cl S(6) N(5) Na K
        -molalities Ca+2 Na+ Cl- 
END
TITLE Redox Reaction
USE solution 1
REACTION 1
	CH2O 0.1 # add 0.1 mol CH2O;
      0.1 moles in 100 steps
SAVE solution 1
SELECTED_OUTPUT 
        -file ex26.txt 
   	  -step true
        -pH true
        -pe true
        -reaction true
	  -temperature true
        -alkalinity true
        -si CO2(g) CH4(g) N2(g) NH3(g) 
        -gases CO2(g) N2(g) NH3(g) 
        -totals Ca Na Cl S(6) N(5) Na K
        -molalities Ca+2 Na+ Cl- 
END