EFFECT OF NaCl, KCl and CaCl2 in solubility of Calcite

[onat.yakisik]

Hello all,
I try to produce a script to see effect of NaCl, KCl and  CaCl2 in solubility of Calcite. For this, i produced Solutions with different amount of Na, K and Ca but it does not work.
Here is the script,

Code: [Select]

DATABASE C:\phreeqc\database\LLNL.dat

TITLE EFFECT OF NaCl, KCl and CaCl2 IN SOLUBILITY OF CO2
SOLUTION_SPECIES
 1Cl- + 1K+ = KCl
    -llnl_gamma   3.0
     log_k     -1.4946
   
1Cl- + 1Na+ = NaCl
   -llnl_gamma 3.0
    log_k     -0.777
   
1Ca+2 + 1Cl-  = CaCl+
      -llnl_gamma -0.6436
      log_k       -0.6956

1Ca+2 + 2Cl-  = CaCl2
      -llnl_gamma 3.0
      log_k       -0.6436
     
SOLUTION 1
water 1
-units mol/kgw
Na 0.1
Cl 0.1 charge


SOLUTION 2
water 1 
-units mol/kgw
Na 0.2
Cl 0.2 charge

SOLUTION 3
water 1 
-units mol/kgw
Na 0.5
Cl 0.5 charge

SOLUTION 4
water 1 
-units mol/kgw
Na 0.8
Cl 0.8 charge

SOLUTION 5
water 1 
-units mol/kgw
Na 2
Cl 2 charge

SOLUTION 6
water 1 
-units mol/kgw
K 0.1
Cl 0.1 charge

SOLUTION 7
water 1 
-units mol/kgw
K 0.2
Cl 0.2 charge

SOLUTION 8
water 1 
-units mol/kgw
K 0.5
Cl 0.5 charge

SOLUTION 9
water 1 
-units mol/kgw
K 0.8
Cl 0.8 charge

SOLUTION 10
water 1 
-units mol/kgw
K 1
Cl 1 charge

SOLUTION 11
water 1 
-units mol/kgw
Ca 0.1
Cl 0.1 charge

SOLUTION 12
water 1 
-units mol/kgw
Ca 0.2
Cl 0.2 charge

SOLUTION 13
water 1 
-units mol/kgw
Ca 0.5
Cl 0.5 charge

SOLUTION 14
water 1 
-units mol/kgw
Ca 0.8
Cl 0.8 charge

SOLUTION 15
water 1 
-units mol/kgw
Ca 1
Cl 1 charge

EQUILIBRIUM_PHASES 1
Calcite     0.0
CO2(g) -3.4

USER_GRAPH 1

-chart_title salinity effect solubility
-axis_titles  "Salinity" "Calcite Solubility (mg/kgw)"
-headings   NaCl KCl CaCl2
-axis_scale x_axis auto
-axis_scale y_axis auto  #auto auto log
-start
10 graph_x  GAMMA("NaCl")  GAMMA("KCl")  GAMMA("CaCl2")
#20 graph_y SI ("CO2(g)")
20 graph_y  tot("Ca")
-end
     
USE SOLUTION 1
USE EQUILIBRIUM_PHASES 1
END

USE SOLUTION 2
USE EQUILIBRIUM_PHASES 1
END


USE SOLUTION 3
USE EQUILIBRIUM_PHASES 1
END

USE SOLUTION 4
USE EQUILIBRIUM_PHASES 1
END

USE SOLUTION 5
USE EQUILIBRIUM_PHASES 1
END

USE SOLUTION 6
USE EQUILIBRIUM_PHASES 1
END

USE SOLUTION 7
USE EQUILIBRIUM_PHASES 1
END

USE SOLUTION 8
USE EQUILIBRIUM_PHASES 1
END

USE SOLUTION 9
USE EQUILIBRIUM_PHASES 1
END

USE SOLUTION 10
USE EQUILIBRIUM_PHASES 1
END

USE SOLUTION 11
USE EQUILIBRIUM_PHASES 1
END

USE SOLUTION 12
USE EQUILIBRIUM_PHASES 1
END

USE SOLUTION 13
USE EQUILIBRIUM_PHASES 1
END

USE SOLUTION 14
USE EQUILIBRIUM_PHASES 1
END

USE SOLUTION 15
USE EQUILIBRIUM_PHASES 1
END
Do you have a solution to my problem?

Thank you in advance

[dlparkhurst]

I'm not sure why your script did not work, seems like it should.

Here is a simpler script that adds varying amounts of NaCl to water in equilibrium with atmospheric CO2 and calculates the amount of calcite that will dissolve.

Code: [Select]

SOLUTION 1
END
USE solution 1
REACTION
NaCl 1
2 mole in 10
EQUILIBRIUM_PHASES
Calcite 0 10
CO2(g)  -3.4 10
USER_GRAPH 1
    -headings               NaCl Calcite Gamma(Na+) Gamma(Cl-)
    -axis_titles            "NaCl concentration" "Calcite dissolved, moles" "Activity coefficient"
    -initial_solutions      false
    -connect_simulations    true
    -plot_concentration_vs  x
  -start
10 GRAPH_X TOT("Na")
20 GRAPH_Y -EQUI_DELTA("Calcite")
30 GRAPH_SY GAMMA("Na+"), GAMMA("Cl-")
  -end
    -active                 true
END