Conceptual Models > Database selection and modification
Adding new species ti llnl database - errors
Sarra892:
Hello,
I created a carbonation model and I added species and phases related to the carbonation of cementitious materials, but I still have this error message that appears.
ERROR: Elements in species have not been tabulated. Cu
ERROR: Reaction for species has not been defined. Cu
ERROR: Elements in species have not been tabulated. Cu2
ERROR: Reaction for species has not been defined. Cu2
ERROR: Elements in species have not been tabulated. NO3
ERROR: Reaction for species has not been defined. NO3
Here below is my script, can you help me to solve the error messages please, thanks.
SOLUTION_MASTER_SPECIES
Al Al+3 0 Al 26.9815
Si SiO2 0 SiO2 28.0855
Si(0) SiO2 0 SiO2 28.0855
Si(+2) Si(OH)4 0 SiO2 28
Cu Cu+2 0.0 Cu 63.546
Cu(+2) Cu+2 0.0 Cu
Cu(+1) Cu+1 0.0 Cu
SOLUTION_SPECIES
Al+3 = Al+3
log_k 0
-gamma 9 0
-dw 5.59e-10
Al+3 + 4H2O = Al(OH)4- + 4H+
log_k -22.7
delta_h 42.3 kcal
-analytical_expression 51.578 0 -11168.9 -14.865 0 0
-gamma 4.5 0
SiO2 + 2H2O = Si(OH)4
log_k -2.714
CO3-2 = CO3-2
log_k 0.000
-gamma 5.4000 0.0000
CO3-2 + H+ = HCO3-
log_k 10.329
delta_h -3.561 kcal
-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
-gamma 5.4000 0.0000
CO3-2 + 2 H+ = CO2 + H2O
log_k 16.681
delta_h -5.738 kcal
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
log_k 41.071
delta_h -61.039 kcal
Cu+2 = Cu+2
log_k 0.000
-gamma 6.0000 0.0000
Cu+2 + e- = Cu+
log_k 2.720
delta_h 1.650 kcal
-gamma 2.5000 0.0000
Cu+2 + H2O = CuOH+ + H+
log_k -8.2
Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
log_k -17.5
2Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
log_k -10.59
Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
log_k -27.8
Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
log_k -39.6
Cu+2 + SO4-2 = CuSO4
log_k 2.310
delta_h 1.220 kcal
CO3-2 + H+ = HCO3-
log_k 10.329
delta_h -3.561 kcal
-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
-gamma 5.4000 0.0000
CO3-2 + 2 H+ = CO2 + H2O
log_k 16.681
delta_h -5.738 kcal
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
log_k 41.071
delta_h -61.039 kcal
PHASES
Portlandite
Ca(OH)2 + 2H+ = Ca+2 + 2H2O
log_k 22.8
Brucite_
Mg(OH)2 + 2H+ = 2H2O + Mg+2
log_k 16.84
Gypsum
CaSO4:2H2O = Ca+2 + 2H2O + SO4-2
log_k -4.581
delta_h -0.109
Al(OH)3
Al(OH)3 + OH- = Al(OH)4-
log_k 0.24
Fe(OH)3
Fe(OH)3 + 3H+ = Fe+3 + 3H2O
log_k 5
SiO2
SiO2 + 2H2O = Si(OH)4
log_k -2.714
CSH1.8
(CaO)1.8SiO2:1.8H2O + 3.6H+ = 1.8Ca+2 + 1.6H2O + Si(OH)4
log_k 32.6
CSH1.1
(CaO)1.1SiO2:1.1H2O + 2.2H+ = 1.1Ca+2 + 0.2H2O + Si(OH)4
log_k 16.7
CSH0.8
(CaO)0.8SiO2:0.8H2O + 1.6H+ + 0.4H2O = 0.8Ca+2 + Si(OH)4
log_k 11.1
Al-Monosulfate
(CaO)3Al2O3CaSO4:12H2O = 2Al(OH)4- + 4Ca+2 + 6H2O + 4OH- + SO4-2
log_k -29.43
Fe-Monosulfate
(CaO)3Fe2O3CaSO4:12H2O = 4Ca+2 + 2Fe(OH)4- + 6H2O + 4OH- + SO4-2
log_k -32.02
Al-Monocarbonate
(CaO)3Al2O3CaCO3:11H2O = 2Al(OH)4- + CO3-2 + 4Ca+2 + 5H2O + 4OH-
log_k -31.47
Fe-Monocarbonate
(CaO)3Fe2O3CaCO3:11H2O = CO3-2 + 4Ca+2 + 2Fe(OH)4- + 5H2O + 4OH-
log_k -35.79
C4AH13
(CaO)4Al2O3:13H2O = 2Al(OH)4- + 4Ca+2 + 6H2O + 6OH-
log_k -27.49
C4FH13
(CaO)4Fe2O3:13H2O = 4Ca+2 + 2Fe(OH)4- + 6H2O + 6OH-
log_k -29.88
Ettringite
Ca6Al2(SO4)3(OH)12:26H2O = 2Al(OH)4- + 6Ca+2 + 26H2O + 4OH- + 3SO4-2
log_k -45.09
Fe-Ettringite
Ca6Fe2(SO4)3(OH)12 :26H2O = 6Ca+2 + 2Fe(OH)4- + 3SO4-2 + 4OH- +26 H2O
log_k -49.49
Pb(OH)2
Pb(OH)2 + 2H+ = Pb+2 + 2H2O
log_k 8.15
delta_h -58.5342 kJ
Carbonate de cuivre
CuCO3 = Cu+2 + CO3-2
log_k = 6.73
Hydroxyde de cuivre
Cu(OH)2 + 2H+ = Cu+2 + 2H2O
log_k = 9.12
CuCO3
Cu(OH)2 + CuCO3 = 2 Cu + H2O + CO2 + O2
log_k -19.31
delta_h -595 kJ
CuS-
CuS- = Cu+ + S-2
log_k 25.99
Sulfate de cuivre
CuSO4 = Cu+2 + SO4-2
delta_h -771,36 kJ
Oxyde de cuivre
CuO + H2O = Cu(OH)2
delta_h -157,3 kJ
Nitrate de cuivre
Cu(NO3)2 = Cu2 + NO3
log_k -19,65
REACTION 1 ajout du CO2
CO2 1
20 moles in 10000 steps
INCREMENTAL_REACTIONS True
SOLUTION 1
temp 22
pH 13.04
pe 4
redox pe
units mol/kgw
density 1
-water 1 # kg
EQUILIBRIUM_PHASES 1
Ca3Al2O6 0 0.01
Calcite 0 1.81
Ettringite 0 0
Gypsum 0 0.08
Cu(NO3)2 0 0.016
Portlandite 0 1.15
SiO2 0 0
CuSO4 0 0
CuS- 0 0
CuO 0 0
CuCO3 0 0
Cu(OH)2 0 0
SOLID_SOLUTIONS 1
CSH
-comp CSH1.8 3.16
-comp CSH1.1 3.16
-comp CSH0.8 3.16
SELECTED_OUTPUT 1
-file selected_output_1.sel
-reset false
-pH true
-totals Cu
-molalities Cu(2)
USER_GRAPH 1
-headings Cu pH
-axis_titles "pH" "Copper (in mol/L)" ""
-chart_title "Molalitie Cu against pH"
-axis_scale x_axis 0 14 1 1
-initial_solutions false
-connect_simulations true
-plot_concentration_vs x
-start
10 PLOT_XY -LA("H+"), tot("Cu"), color = Black, symbol = Circle, symbol_size = 6, y-axis = 2, line_width = 1
-end
-active true
GRAPH_Y tot("Cu")* 63,546 * 1000
End
Cordially,
dlparkhurst:
There are some subtle rules with SOLUTION_MASTER_SPECIES and SOLUTION_SPECIES. llnl.dat defined HCO3- as the master species. That means there must be a SOLUTION_SPECIES definition of
--- Code: ---HCO3- = HCO3-
--- End code ---
You have changed the master species to CO3-2 in SOLUTION_SPECIES, so you must make CO3-2 the master species in SOLUTION_SPECIES
--- Code: ---C CO3-2 2.0 HCO3 12.0110 #!
C(4) CO3-2 2.0 HCO3 12.0110 #!
--- End code ---
You have additional errors in the definition of some of your phases. You should not use a charged phase CuS-, other phases need names, balanced reactions, and log Ks. All changes are marked with "#!"
--- Code: ---SOLUTION_MASTER_SPECIES
Al Al+3 0 Al 26.9815
Si SiO2 0 SiO2 28.0855
Si(0) SiO2 0 SiO2 28.0855
Si(+2) Si(OH)4 0 SiO2 28
Cu Cu+2 0.0 Cu 63.546
Cu(+2) Cu+2 0.0 Cu
Cu(+1) Cu+1 0.0 Cu
C CO3-2 2.0 HCO3 12.0110 #!
C(4) CO3-2 2.0 HCO3 12.0110 #!
SOLUTION_SPECIES
Al+3 = Al+3
log_k 0
-gamma 9 0
-dw 5.59e-10
Al+3 + 4H2O = Al(OH)4- + 4H+
log_k -22.7
delta_h 42.3 kcal
-analytical_expression 51.578 0 -11168.9 -14.865 0 0
-gamma 4.5 0
SiO2 + 2H2O = Si(OH)4
log_k -2.714
CO3-2 = CO3-2
log_k 0.000
-gamma 5.4000 0.0000
CO3-2 + H+ = HCO3-
log_k 10.329
delta_h -3.561 kcal
-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
-gamma 5.4000 0.0000
CO3-2 + 2 H+ = CO2 + H2O
log_k 16.681
delta_h -5.738 kcal
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
log_k 41.071
delta_h -61.039 kcal
Cu+2 = Cu+2
log_k 0.000
-gamma 6.0000 0.0000
Cu+2 + e- = Cu+
log_k 2.720
delta_h 1.650 kcal
-gamma 2.5000 0.0000
Cu+2 + H2O = CuOH+ + H+
log_k -8.2
Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
log_k -17.5
2Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
log_k -10.59
Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
log_k -27.8
Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
log_k -39.6
Cu+2 + SO4-2 = CuSO4
log_k 2.310
delta_h 1.220 kcal
CO3-2 + H+ = HCO3-
log_k 10.329
delta_h -3.561 kcal
-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
-gamma 5.4000 0.0000
CO3-2 + 2 H+ = CO2 + H2O
log_k 16.681
delta_h -5.738 kcal
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
log_k 41.071
delta_h -61.039 kcal
PHASES
Portlandite
Ca(OH)2 + 2H+ = Ca+2 + 2H2O
log_k 22.8
Brucite_
Mg(OH)2 + 2H+ = 2H2O + Mg+2
log_k 16.84
Gypsum
CaSO4:2H2O = Ca+2 + 2H2O + SO4-2
log_k -4.581
delta_h -0.109
Al(OH)3
Al(OH)3 + OH- = Al(OH)4-
log_k 0.24
Fe(OH)3
Fe(OH)3 + 3H+ = Fe+3 + 3H2O
log_k 5
SiO2
SiO2 + 2H2O = Si(OH)4
log_k -2.714
CSH1.8
(CaO)1.8SiO2:1.8H2O + 3.6H+ = 1.8Ca+2 + 1.6H2O + Si(OH)4
log_k 32.6
CSH1.1
(CaO)1.1SiO2:1.1H2O + 2.2H+ = 1.1Ca+2 + 0.2H2O + Si(OH)4
log_k 16.7
CSH0.8
(CaO)0.8SiO2:0.8H2O + 1.6H+ + 0.4H2O = 0.8Ca+2 + Si(OH)4
log_k 11.1
Al-Monosulfate
(CaO)3Al2O3CaSO4:12H2O = 2Al(OH)4- + 4Ca+2 + 6H2O + 4OH- + SO4-2
log_k -29.43
Fe-Monosulfate
(CaO)3Fe2O3CaSO4:12H2O = 4Ca+2 + 2Fe(OH)4- + 6H2O + 4OH- + SO4-2
log_k -32.02
Al-Monocarbonate
(CaO)3Al2O3CaCO3:11H2O = 2Al(OH)4- + CO3-2 + 4Ca+2 + 5H2O + 4OH-
log_k -31.47
Fe-Monocarbonate
(CaO)3Fe2O3CaCO3:11H2O = CO3-2 + 4Ca+2 + 2Fe(OH)4- + 5H2O + 4OH-
log_k -35.79
C4AH13
(CaO)4Al2O3:13H2O = 2Al(OH)4- + 4Ca+2 + 6H2O + 6OH-
log_k -27.49
C4FH13
(CaO)4Fe2O3:13H2O = 4Ca+2 + 2Fe(OH)4- + 6H2O + 6OH-
log_k -29.88
Ettringite
Ca6Al2(SO4)3(OH)12:26H2O = 2Al(OH)4- + 6Ca+2 + 26H2O + 4OH- + 3SO4-2
log_k -45.09
Fe-Ettringite
Ca6Fe2(SO4)3(OH)12 :26H2O = 6Ca+2 + 2Fe(OH)4- + 3SO4-2 + 4OH- +26 H2O
log_k -49.49
Pb(OH)2
Pb(OH)2 + 2H+ = Pb+2 + 2H2O
log_k 8.15
delta_h -58.5342 kJ
#! Carbonate de cuivre
CuCO3 #!
CuCO3 = Cu+2 + CO3-2
log_k = 6.73
#!Hydroxyde de cuivre
Cu(OH)2 #!
Cu(OH)2 + 2H+ = Cu+2 + 2H2O
log_k = 9.12
CuCO3
#!Cu(OH)2 + CuCO3 = 2 Cu + H2O + CO2 + O2
CuCO3 + Cu(OH)2(s) = 2 Cu(s) + H2O + CO2 + O2 #!
log_k -19.31
delta_h -595 kJ
#!CuS- #! PHASES should be charge balanced
#!CuS- = Cu+ + S-2
#!log_k 25.99
#!Sulfate de cuivre
CuSO4 #!
CuSO4 = Cu+2 + SO4-2
#!delta_h -771,36 kJ
delta_h -771.36 kJ #!
#! log_k ??
#!Oxyde de cuivre
CuO #!
CuO + H2O = Cu(OH)2
#!delta_h -157,3 kJ
delta_h -157.3 kJ #!
#!log_k ??
#!Nitrate de cuivre
Cu(NO3)2
#!Cu(NO3)2 = Cu2 + NO3
Cu(NO3)2 = Cu+2 + 2NO3-
#!log_k -19,65
log_k -19.65 #!
REACTION 1 ajout du CO2
CO2 1
20 moles in 10000 steps
INCREMENTAL_REACTIONS True
SOLUTION 1
temp 22
pH 13.04
pe 4
redox pe
units mol/kgw
density 1
-water 1 # kg
EQUILIBRIUM_PHASES 1
Ca3Al2O6 0 0.01
Calcite 0 1.81
Ettringite 0 0
Gypsum 0 0.08
Cu(NO3)2 0 0.016
Portlandite 0 1.15
SiO2 0 0
CuSO4 0 0
#! CuS- 0 0
CuO 0 0
CuCO3 0 0
Cu(OH)2 0 0
SOLID_SOLUTIONS 1
CSH
-comp CSH1.8 3.16
-comp CSH1.1 3.16
-comp CSH0.8 3.16
SELECTED_OUTPUT 1
-file selected_output_1.sel
-reset false
-pH true
-totals Cu
-molalities Cu(2)
USER_GRAPH 1
-headings Cu pH
-axis_titles "pH" "Copper (in mol/L)" ""
-chart_title "Molalitie Cu against pH"
-axis_scale x_axis 0 14 1 1
-initial_solutions false
-connect_simulations true
-plot_concentration_vs x
-start
10 PLOT_XY -LA("H+"), tot("Cu"), color = Black, symbol = Circle, symbol_size = 6, y-axis = 2, line_width = 1
-end
-active true
GRAPH_Y tot("Cu")* 63,546 * 1000
End
--- End code ---
Sarra892:
Hello,
Thanks a lot for your answer, i will make the corrections and try the new script.
Thanks,
Best regards,
Sarra892:
Hello,
Here is my modified script but I still have error messages:
Error: Equation has no equal sign
Cu(NO3)2
Error: Parsing equation
Error:Cu(NO3)2
Error: Equation has no equal sign
log_k-19.65
Error: Parsing equation
Error:log_k -19.65
Error: Elements in species have not been tabulated. Cu
Error: Reaction for species has not been defined. Cu
Error: Elements in species have not been tabulated. S
Error: Reaction for species has not been defined. S
SOLUTION_MASTER_SPECIES
Al Al+3 0 Al 26.9815
Si SiO2 0 SiO2 28.0855
Si(0) SiO2 0 SiO2 28.0855
Si(+2) Si(OH)4 0 SiO2 28
Cu Cu+2 0.0 Cu 63.546
Cu(+2) Cu+2 0.0 Cu
Cu(+1) Cu+1 0.0 Cu
C CO3-2 2.0 HCO3 12.0110
C(4) CO3-2 2.0 HCO3 12.0110
SOLUTION_SPECIES
HCO3- = HCO3-
log_k 0
Al+3 = Al+3
log_k 0
-gamma 9 0
-dw 5.59e-10
Al+3 + 4H2O = Al(OH)4- + 4H+
log_k -22.7
delta_h 42.3 kcal
-analytical_expression 51.578 0 -11168.9 -14.865 0 0
-gamma 4.5 0
SiO2 + 2H2O = Si(OH)4
log_k -2.714
CO3-2 = CO3-2
log_k 0.000
-gamma 5.4000 0.0000
CO3-2 + H+ = HCO3-
log_k 10.329
delta_h -3.561 kcal
-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
-gamma 5.4000 0.0000
CO3-2 + 2 H+ = CO2 + H2O
log_k 16.681
delta_h -5.738 kcal
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
log_k 41.071
delta_h -61.039 kcal
Cu+2 = Cu+2
log_k 0.000
-gamma 6.0000 0.0000
Cu+2 + e- = Cu+
log_k 2.720
delta_h 1.650 kcal
-gamma 2.5000 0.0000
Cu+2 + H2O = CuOH+ + H+
log_k -8.2
Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
log_k -17.5
2Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
log_k -10.59
Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
log_k -27.8
Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
log_k -39.6
Cu+2 + SO4-2 = CuSO4
log_k 2.310
delta_h 1.220 kcal
CO3-2 + H+ = HCO3-
log_k 10.329
delta_h -3.561 kcal
-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
-gamma 5.4000 0.0000
CO3-2 + 2 H+ = CO2 + H2O
log_k 16.681
delta_h -5.738 kcal
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
log_k 41.071
delta_h -61.039 kcal
PHASES
Portlandite
Ca(OH)2 + 2H+ = Ca+2 + 2H2O
log_k 22.8
Brucite_
Mg(OH)2 + 2H+ = 2H2O + Mg+2
log_k 16.84
Gypsum
CaSO4:2H2O = Ca+2 + 2H2O + SO4-2
log_k -4.581
delta_h -0.109
Al(OH)3
Al(OH)3 + OH- = Al(OH)4-
log_k 0.24
Fe(OH)3
Fe(OH)3 + 3H+ = Fe+3 + 3H2O
log_k 5
SiO2
SiO2 + 2H2O = Si(OH)4
log_k -2.714
CSH1.8
(CaO)1.8SiO2:1.8H2O + 3.6H+ = 1.8Ca+2 + 1.6H2O + Si(OH)4
log_k 32.6
CSH1.1
(CaO)1.1SiO2:1.1H2O + 2.2H+ = 1.1Ca+2 + 0.2H2O + Si(OH)4
log_k 16.7
CSH0.8
(CaO)0.8SiO2:0.8H2O + 1.6H+ + 0.4H2O = 0.8Ca+2 + Si(OH)4
log_k 11.1
Al-Monosulfate
(CaO)3Al2O3CaSO4:12H2O = 2Al(OH)4- + 4Ca+2 + 6H2O + 4OH- + SO4-2
log_k -29.43
Fe-Monosulfate
(CaO)3Fe2O3CaSO4:12H2O = 4Ca+2 + 2Fe(OH)4- + 6H2O + 4OH- + SO4-2
log_k -32.02
Al-Monocarbonate
(CaO)3Al2O3CaCO3:11H2O = 2Al(OH)4- + CO3-2 + 4Ca+2 + 5H2O + 4OH-
log_k -31.47
Fe-Monocarbonate
(CaO)3Fe2O3CaCO3:11H2O = CO3-2 + 4Ca+2 + 2Fe(OH)4- + 5H2O + 4OH-
log_k -35.79
C4AH13
(CaO)4Al2O3:13H2O = 2Al(OH)4- + 4Ca+2 + 6H2O + 6OH-
log_k -27.49
C4FH13
(CaO)4Fe2O3:13H2O = 4Ca+2 + 2Fe(OH)4- + 6H2O + 6OH-
log_k -29.88
Ettringite
Ca6Al2(SO4)3(OH)12:26H2O = 2Al(OH)4- + 6Ca+2 + 26H2O + 4OH- + 3SO4-2
log_k -45.09
Fe-Ettringite
Ca6Fe2(SO4)3(OH)12 :26H2O = 6Ca+2 + 2Fe(OH)4- + 3SO4-2 + 4OH- +26 H2O
log_k -49.49
Pb(OH)2
Pb(OH)2 + 2H+ = Pb+2 + 2H2O
log_k 8.15
delta_h -58.5342 kJ
CuCO3
CuCO3 = Cu+2 + CO3-2
log_k 6.73
Cu(OH)2
Cu(OH)2 + 2H+ = Cu+2 + 2H2O
log_k 9.12
CuCO3
CuCO3 + Cu(OH)2(s) = 2 Cu(s) + H2O + CO2 + O2
log_k -19.31
delta_h -595 kJ
CuS
CuS = S + Cu
log K -36.09
Cu(NO3)2
Cu(NO3)2 = Cu+2 + 2NO3-
log_k -19.65
REACTION 1 ajout du CO2
CO2 1
20 moles in 10000 steps
INCREMENTAL_REACTIONS True
SOLUTION 1
temp 22
pH 13.04
pe 4
redox pe
units mol/kgw
density 1
-water 1 # kg
EQUILIBRIUM_PHASES 1
Ca3Al2O6 0 0.01
Calcite 0 1.81
Ettringite 0 0
Gypsum 0 0.08
Cu(NO3)2 0 0.016
Portlandite 0 1.15
SiO2 0 0
CuS 0 0
CuCO3 0 0
Cu(OH)2 0 0
SOLID_SOLUTIONS 1
CSH
-comp CSH1.8 3.16
-comp CSH1.1 3.16
-comp CSH0.8 3.16
SELECTED_OUTPUT 1
-file selected_output_1.sel
-reset false
-pH true
-totals Cu
-molalities Cu(2)
USER_GRAPH 1
-headings Cu pH
-axis_titles "pH" "Copper (in mol/L)" ""
-chart_title "Molalitie Cu against pH"
-axis_scale x_axis 0 14 1 1
-initial_solutions false
-connect_simulations true
-plot_concentration_vs x
-start
10 PLOT_XY -LA("H+"), tot("Cu"), color = Black, symbol = Circle, symbol_size = 6, y-axis = 2, line_width = 1
-end
-active true
GRAPH_Y tot("Cu")* 63,546 * 1000
Thank you for your kind assistance.
Best regards,
Sarra892:
Hello,
I removed CuS phase and i put :
Cu(NO3)2
Cu(NO3)2 = Cu+2 + 2NO3-
log_k -19.65
Phreeqc generated copper solubility but it stopped at pH 9 showing these errors:
Error: N has not converged
Error: A(H2O) Activity of water has not converged
Error: pH charge balance has not converged
Error: Hydrogen mass of hydrogen has not converged
Error: Oxygen mass of oxygen has not converged
Error: Cu(NO3)2 pure phase has not converged
Error: SiO2 pure phase has not converged
Error: CSH1.8 total moles in solid solution has not converged
Error: CSH1.1 total moles in solid solution has not converged
Error: CSH0.8 total moles in solid solution has not converged
Error: Numerical method failed on all combinations of convergence parameters.
Thanks,
Best regrds,
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