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Topic: How to solve ''Reaction for species has not been defined''? (Read 2339 times)
Jin Lai
Contributor
Posts: 4
How to solve ''Reaction for species has not been defined''?
«
on:
25/11/22 09:40 »
Hello, I am Jin Lai.
I study in chemical engineering.
Below is my code, please help me to correct it and let it run.
__________________________________________________________________________________________________
Title complex formation
solution hcl mol/l
units mg/l
ph -0.24
temp 110
Ce546.943asCe+4
Pd8.7079asPd+2
Pt11.0292asPt+2
Rh2.2813asRh+3
Cl72916asCl-
Al4302.2asAl+3
Fe55.04asFe+2
Ni6.74asNi+2
Mg509.92asMg+2
Zn5.722asZn+2
Ti18.242asTi(oh)4
solution_master_species
Cl Cl- 0 Cl 35.453
Pd Pd+2 -2 Pd 106.42
Pt Pt+2 -2 Pt 195.08
Rh Rh+2 0 Rh 102.906
Rh(2) Rh+2 0 Rh 102.906
Rh(3) Rh+3 -2 Rh 102.906
H H+ -1 H 1.008
H(0) H2 0 H 1.008
H(1) H+ -1 H 1.008
Ce Ce+3 0 Ce 140.12
Ce(2) Ce+2 0 Ce 140.12
Ce(3) Ce+3 0 Ce 140.12
Ce(4) Ce+4 0 Ce 140.12
Al Al+3 0 Al 26.982
Fe Fe+2 0 Fe 55.847
Fe(2) Fe+2 0 Fe 55.847
Fe(3) Fe+3 -2 Fe 55.847
Ni Ni+2 0 Ni 58.693
Mg Mg+2 0 Mg 24.305
Zn Zn+2 0 Zn 65.39
Ti Ti(OH)4 0 Ti 47.87
solution_species
1.000H+ = H+
log_k 0.000
Pd+2 = Pd+2
log_k 0
1.0000 Pd++ + 1.0000 Cl- = PdCl+
log_k 6.0993
2.0000 Cl- + 1.0000 Pd++ = PdCl2
log_k +10.7327
3.0000 Cl- + 1.0000 Pd++ = PdCl3-
log_k +13.0937
4.0000 Cl- + 1.0000 Pd++ = PdCl4--
log_k +15.1615
1.0000 Pd++ + 1.0000 H2O = PdO +2.0000 H+
log_k -2.19
1.0000 Pd++ + 1.0000 H2O = PdOH+ +1.0000 H+
log_k -1.0905
1.000Pt+2 = Pt+2
log_k 0.000
1.000Cl- + 1.000Pt+2 = PtCl+
log_k 8.692
2.000Cl- + 1.000Pt+2 = PtCl2
log_k 15.515
3.000Cl- + 1.000Pt+2 = PtCl3-
log_k 18.526
4.000Cl- + 1.000Pt+2 = PtCl4-2
log_k 20.057
Pt + 0.500O2 + 2.000H+ = 1.000Pt+2 + 1.000H2O
log_k -2.157
Pt+2 + OH- = Pt(OH)+
log_k 24.91
Pt+2 + 2OH- = Pt(OH)2
log_k 28.81
1.000Rh+2 = Rh+2
log_k 0.000
Rh+3 = Rh+3
log_k 0.0
0.250O2 + 1.000H+ + 1.000Rh+2 = Rh+3 + 0.500H2O
log_k 3.356
1.000Cl- + 1.000Rh+2 = RhCl+
log_k -0.207
1.000Cl- + 1.000Rh+3 = RhCl+2
log_k 2.022
2.000Cl- + 1.000Rh+3 = RhCl2+
log_k 3.303
2.000Cl- + 1.000Rh+2 = RhCl2
log_k -0.772
3.000Cl- + 1.000Rh+3 = RhCl3
log_k 3.338
3.000Cl- + 1.000Rh+2 = RhCl3-
log_k -2.093
4.000Cl- + 1.000Rh+3 = RhCl4-
log_k 3.300
4.000Cl- + 1.000Rh+2 = RhCl4-2
log_k -3.297
1.000Rh+3 + 1.000H2O = RhO+ + 2.000H+
log_k -5.402
1.000Rh+2 + 1.000H2O = RhO + 2.000H+
log_k -15.950
1.000Rh+2 + 1.000H2O = RhOH+ + 1.000H+
log_k -7.835
1.000Rh+3 + 1.000H2O = RhOH+2 + 1.000H+
log_k -2.499
Rh + 0.500O2 + 2.000H+ = 1.000Rh+2 + 1.000H2O
log_k 22.694
Rh+3 + 2H2O = Rh(OH)2+ + 2H+
log_k -6.5
Rh+3 + 3H2O = Rh(OH)3 + 3H+
log_k -10.5
Rh+3 4H2O = Rh(OH)4- + 4H+
log_k -17.7
Rh+3 + 5H2O = Rh(OH)5-2 + 5H+
log_k -26.9
Rh+3 + 6H2O = Rh(OH)6-3 + 6H+
log_k -37.2
1.000Ce+3 = Ce+3
log_k 0.000
1.000Ce+3 + 0.500H2O = Ce+2 + 0.250O2 + 1.000H+
log_k -85.049
0.250O2 + 1.000Ce+3 + 1.000H+ = Ce+4 + 0.500H2O
log_k -8.042
1.000Ce+3 + 1.000Cl- = CeCl+2
log_k 0.321
1.000Ce+3 + 2.000Cl- = CeCl2+
log_k 0.056
1.000Ce+3 + 3.000Cl- = CeCl3
log_k -0.356
1.000Ce+3 + 4.000Cl- = CeCl4-
log_k -0.695
1.000Al+3 = Al+3
log_k 0.000
1.000Fe+2 = Fe+2
log_k 0.000
0.250O2 + 1.000Fe+2 + 1.000H+ = Fe+3 + 0.500H2O
log_k 8.490
1.000Fe+3 + 4.000H2O = Fe(OH)4- + 4.000H+
log_k -21.604
2.000Fe+3 + 2.000H2O = Fe2(OH)2+4 + 2.000H+
log_k -2.922
1.000Cl- + 1.000Fe+2 = FeCl+
log_k -0.160
1.000Cl- + 1.000Fe+3 = FeCl+2
log_k 1.520
2.000Cl- + 1.000Fe+3 = FeCl2+
log_k 0.700
2.000Cl- + 1.000Fe+2 = FeCl2
log_k -1.740
1.000Fe+2 + 1.000H2O = FeO + 2.000H+
log_k -20.601
1.000Fe+3 + 1.000H2O = FeO+ + 2.000H+
log_k -5.483
1.000Fe+2 + 1.000H2O = FeOH+ + 1.000H+
log_k -9.501
1.000Fe+3 + 1.000H2O = FeOH+2 + 1.000H+
log_k -2.191
1.000Fe+3 + 2.000H2O = HFeO2 + 3.000H+
log_k -14.302
1.000Fe+2 + 2.000H2O = HFeO2- + 3.000H+
log_k -31.932
1.000Ni+2 = Ni+2
log_k 0.000
1.000Ni+2 + 2.000H2O = HNiO2- + 3.000H+
log_k -31.502
1.000Cl- + 1.000Ni+2 = NiCl+
log_k 0.151
1.000Ni+2 + 1.000H2O = NiO + 2.000H+
log_k -19.501
1.000Ni+2 + 1.000H2O = NiOH+ + 1.000H+
log_k -9.501
1.000Mg+2 = Mg+2
log_k 0.000
4.000Mg+2 + 4.000H2O = Mg4(OH)4+4 + 4.000H+
log_k -39.754
4.000Mg+2 + 4.000H2O = Mg4(OH)4+4 + 4.000H+
log_k -39.754
1.000Cl- + 1.000Mg+2 = MgCl+
log_k 0.350
1.000Mg+2 + 1.000H2O = MgOH+ + 1.000H+
log_k -11.681
1.000Zn+2 = Zn+2
log_k 0.000
1.000Zn+2 + 2.000H2O = HZnO2- + 3.000H+
log_k -28.140
1.000Cl- + 1.000Zn+2 = ZnCl+
log_k 0.394
2.000Cl- + 1.000Zn+2 = ZnCl2
log_k 0.470
3.000Cl- + 1.000Zn+2 = ZnCl3-
log_k 0.537
4.000Cl- + 1.000Zn+2 = ZnCl4-2
log_k -0.384
1.000Zn+2 + 1.000H2O = ZnO + 2.000H+
log_k -19.173
1.000Zn+2 + 2.000H2O = ZnO2-2 + 4.000H+
log_k -40.518
1.000Zn+2 + 1.000H2O = ZnOH+ + 1.000H+
log_k -8.674
1.000Ti(OH)4 = Ti(OH)4
log_k 0.000
phases
fix_H+
H+ = H+
log_k 0
equilibrium_phases
fix_H+ 0.24
end
_________________________________________________________________________________________________
The output just tell me that,
ERROR: Elements in species have not been tabulated, Pt.
ERROR: Reaction for species has not been defined, Pt.
ERROR: Elements in species have not been tabulated, Rh.
ERROR: Reaction for species has not been defined, Rh.
ERROR: Calculations terminating due to input errors.
How can I solve '"Elements in species have not been tabulated" and "Reaction for species has not been defined"?
Any advice is really appreciated. I will try to correct and study harder.
I wish you a nice day!
Jin Lai.
Logged
dlparkhurst
Global Moderator
Posts: 4035
Re: How to solve ''Reaction for species has not been defined''?
«
Reply #1 on:
25/11/22 15:54 »
You have defined reactions in SOLUTION_SPECIES with "Pt" and "Rh" on the left-hand side of the equation. They must be defined once as the first species on the right-handed side of an equation. Consider whether these are aqueous species or are solids, which should be defined in PHASES.
Logged
Jin Lai
Contributor
Posts: 4
Re: How to solve ''Reaction for species has not been defined''?
«
Reply #2 on:
28/11/22 06:55 »
I appreciate your help.
But I am confused why the other element like Pd or Fe don't need to define the first species on the right-handed side of an equation and no need to consider whether they are aqueous species or solids in phase.
And how do I define the Pt and Rh of the first species on the right-handed side of an equation and consider whether they are aqueous species or solids in phase? Is it also by the database?
I am very sorry that this is my first time writing the coding. Therefore, I am pretty unfamiliar with the limit of the code. Now I am trying to know the limit on the manual.
Thank you reply to me.
I wish you a nice day!
Jin Lai.
Logged
Jin Lai
Contributor
Posts: 4
Re: How to solve ''Reaction for species has not been defined''?
«
Reply #3 on:
29/11/22 07:11 »
Dear Sir/Madam,
I tried following your suggestion to consider whether the species are aqueous or solid in PHASES, but still, I have an error in element Rh.
Do I still need to consider something I forget?
I appreciate your kind help.
The following is the coding that I correct.
_______________________________________________________________________________________________________
Input file: C:\Users\Jin\Desktop\HCl complex formation.pqi
Output file: C:\Users\Jin\Desktop\HCl complex formation.pqo
Database file: C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\llnl.dat
------------------
Reading data base.
------------------
LLNL_AQUEOUS_MODEL_PARAMETERS
NAMED_EXPRESSIONS
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
DATABASE C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\llnl.dat
Title complex formation
solution hcl mol/l
units mg/L
ph -0.24
temp 110
Ce546.943asCe+4
Pd8.7079asPd+2
Pt11.0292asPt+2
Rh2.2813asRh+3
Cl72916asCl-
Al4302.2asAl+3
Fe55.04asFe+2
Ni6.74asNi+2
Mg509.92asMg+2
Zn5.722asZn+2
Ti18.242asTi(oh)4
solution_master_species
Cl Cl- 0 Cl 35.453
Pd Pd+2 -2 Pd 106.42
Pt Pt+2 -2 Pt 195.08
Rh Rh+2 0 Rh 102.906
Rh(2) Rh+2 0 Rh 102.906
Rh(3) Rh+3 -2 Rh 102.906
H H+ -1 H 1.008
H(0) H2 0 H 1.008
H(1) H+ -1 H 1.008
Ce Ce+3 0 Ce 140.12
Ce(2) Ce+2 0 Ce 140.12
Ce(3) Ce+3 0 Ce 140.12
Ce(4) Ce+4 0 Ce 140.12
Al Al+3 0 Al 26.982
Fe Fe+2 0 Fe 55.847
Fe(2) Fe+2 0 Fe 55.847
Fe(3) Fe+3 -2 Fe 55.847
Ni Ni+2 0 Ni 58.693
Mg Mg+2 0 Mg 24.305
Zn Zn+2 0 Zn 65.39
Ti Ti(OH)4 0 Ti 47.87
solution_species
1.000H+ = H+
log_k 0.000
Pd+2 = Pd+2
log_k 0
1.0000 Pd++ + 1.0000 Cl- = PdCl+
log_k 6.0993
2.0000 Cl- + 1.0000 Pd++ = PdCl2
log_k +10.7327
3.0000 Cl- + 1.0000 Pd++ = PdCl3-
log_k +13.0937
4.0000 Cl- + 1.0000 Pd++ = PdCl4--
log_k +15.1615
1.0000 Pd++ + 1.0000 H2O = PdO +2.0000 H+
log_k -2.19
1.0000 Pd++ + 1.0000 H2O = PdOH+ +1.0000 H+
log_k -1.0905
Pt=Pt
1.000Pt+2 = Pt+2
log_k 0.000
1.000Cl- + 1.000Pt+2 = PtCl+
log_k 8.692
2.000Cl- + 1.000Pt+2 = PtCl2
log_k 15.515
3.000Cl- + 1.000Pt+2 = PtCl3-
log_k 18.526
4.000Cl- + 1.000Pt+2 = PtCl4-2
log_k 20.057
Pt + 0.500O2 + 2.000H+ = 1.000Pt+2 + 1.000H2O
log_k -2.157
Pt+2 + OH- = Pt(OH)+
log_k 24.91
Pt+2 + 2OH- = Pt(OH)2
log_k 28.81
1.000Rh+2 = Rh+2
log_k 0.000
Rh+3 = Rh+3
log_k 0.0
0.250O2 + 1.000H+ + 1.000Rh+2 = Rh+3 + 0.500H2O
log_k 3.356
1.000Cl- + 1.000Rh+2 = RhCl+
log_k -0.207
1.000Cl- + 1.000Rh+3 = RhCl+2
log_k 2.022
2.000Cl- + 1.000Rh+3 = RhCl2+
log_k 3.303
2.000Cl- + 1.000Rh+2 = RhCl2
log_k -0.772
3.000Cl- + 1.000Rh+3 = RhCl3
log_k 3.338
3.000Cl- + 1.000Rh+2 = RhCl3-
log_k -2.093
4.000Cl- + 1.000Rh+3 = RhCl4-
log_k 3.300
4.000Cl- + 1.000Rh+2 = RhCl4-2
log_k -3.297
1.000Rh+3 + 1.000H2O = RhO+ + 2.000H+
log_k -5.402
1.000Rh+2 + 1.000H2O = RhO + 2.000H+
log_k -15.950
1.000Rh+2 + 1.000H2O = RhOH+ + 1.000H+
log_k -7.835
1.000Rh+3 + 1.000H2O = RhOH+2 + 1.000H+
log_k -2.499
Rh + 0.500O2 + 2.000H+ = 1.000Rh+2 + 1.000H2O
log_k 22.694
Rh+3 + 2H2O = Rh(OH)2+ + 2H+
log_k -6.5
Rh+3 + 3H2O = Rh(OH)3 + 3H+
log_k -10.5
Rh+3 4H2O = Rh(OH)4- + 4H+
log_k -17.7
Rh+3 + 5H2O = Rh(OH)5-2 + 5H+
log_k -26.9
Rh+3 + 6H2O = Rh(OH)6-3 + 6H+
log_k -37.2
1.000Ce+3 = Ce+3
log_k 0.000
1.000Ce+3 + 0.500H2O = Ce+2 + 0.250O2 + 1.000H+
log_k -85.049
0.250O2 + 1.000Ce+3 + 1.000H+ = Ce+4 + 0.500H2O
log_k -8.042
1.000Ce+3 + 1.000Cl- = CeCl+2
log_k 0.321
1.000Ce+3 + 2.000Cl- = CeCl2+
log_k 0.056
1.000Ce+3 + 3.000Cl- = CeCl3
log_k -0.356
1.000Ce+3 + 4.000Cl- = CeCl4-
log_k -0.695
1.000Al+3 = Al+3
log_k 0.000
1.000Fe+2 = Fe+2
log_k 0.000
0.250O2 + 1.000Fe+2 + 1.000H+ = Fe+3 + 0.500H2O
log_k 8.490
1.000Fe+3 + 4.000H2O = Fe(OH)4- + 4.000H+
log_k -21.604
2.000Fe+3 + 2.000H2O = Fe2(OH)2+4 + 2.000H+
log_k -2.922
1.000Cl- + 1.000Fe+2 = FeCl+
log_k -0.160
1.000Cl- + 1.000Fe+3 = FeCl+2
log_k 1.520
2.000Cl- + 1.000Fe+3 = FeCl2+
log_k 0.700
2.000Cl- + 1.000Fe+2 = FeCl2
log_k -1.740
1.000Fe+2 + 1.000H2O = FeO + 2.000H+
log_k -20.601
1.000Fe+3 + 1.000H2O = FeO+ + 2.000H+
log_k -5.483
1.000Fe+2 + 1.000H2O = FeOH+ + 1.000H+
log_k -9.501
1.000Fe+3 + 1.000H2O = FeOH+2 + 1.000H+
log_k -2.191
1.000Fe+3 + 2.000H2O = HFeO2 + 3.000H+
log_k -14.302
1.000Fe+2 + 2.000H2O = HFeO2- + 3.000H+
log_k -31.932
1.000Ni+2 = Ni+2
log_k 0.000
1.000Ni+2 + 2.000H2O = HNiO2- + 3.000H+
log_k -31.502
1.000Cl- + 1.000Ni+2 = NiCl+
log_k 0.151
1.000Ni+2 + 1.000H2O = NiO + 2.000H+
log_k -19.501
1.000Ni+2 + 1.000H2O = NiOH+ + 1.000H+
log_k -9.501
1.000Mg+2 = Mg+2
log_k 0.000
4.000Mg+2 + 4.000H2O = Mg4(OH)4+4 + 4.000H+
log_k -39.754
4.000Mg+2 + 4.000H2O = Mg4(OH)4+4 + 4.000H+
log_k -39.754
1.000Cl- + 1.000Mg+2 = MgCl+
log_k 0.350
1.000Mg+2 + 1.000H2O = MgOH+ + 1.000H+
log_k -11.681
1.000Zn+2 = Zn+2
log_k 0.000
1.000Zn+2 + 2.000H2O = HZnO2- + 3.000H+
log_k -28.140
1.000Cl- + 1.000Zn+2 = ZnCl+
log_k 0.394
2.000Cl- + 1.000Zn+2 = ZnCl2
log_k 0.470
3.000Cl- + 1.000Zn+2 = ZnCl3-
log_k 0.537
4.000Cl- + 1.000Zn+2 = ZnCl4-2
log_k -0.384
1.000Zn+2 + 1.000H2O = ZnO + 2.000H+
log_k -19.173
1.000Zn+2 + 2.000H2O = ZnO2-2 + 4.000H+
log_k -40.518
1.000Zn+2 + 1.000H2O = ZnOH+ + 1.000H+
log_k -8.674
1.000Ti(OH)4 = Ti(OH)4
log_k 0.000
PHASES
fix_H+
H+ = H+
log_k 0
Rh(element)
Rh + 0.500O2 + 2.000H+ = 1.000Rh+2 + 1.000H2O
log_k 22.694
delta_h -169.367 #kJ/mol #98sas/sho
analytical_expression -4.2198365E+2 -6.5807108E-2 3.1965536E+4 1.5071669E+2 -1.409249E+6
Rh2O(s)
Rh2O + 0.6666675O2 + 4.66667H+ = 1.33333Rh+2 + 0.66667Rh+3 + 2.333335H2O
log_k 32.170
delta_h -297.073 #kJ/mol #Internal calculation
analytical_expression -9.2880217E+2 -1.4590429E-1 6.5217476E+4 3.3096914E+2 -2.9537693E+6
Rh2O3(s)
Rh2O3 + 6.000H+ = 2.000Rh+3 + 3.000H2O
log_k 12.342
delta_h -213.359 #kJ/mol #Internal calculation
analytical_expression -1.0500191E+3 -1.6722402E-1 6.5471364E+4 3.7474604E+2 -3.0808349E+6
Pt(element)
Pt + 0.500O2 + 2.000H+ = 1.000Pt+2 + 1.000H2O
log_k -2.157
delta_h -24.919 #kJ/mol #By convention
PtS2
PtS2 + 0.750H2O = 1.000Pt+2 + 1.500HS- + 0.250S2O3-2
log_k -74.387
delta_h 392.207 #kJ/mol #Internal calculation
equilibrium_phases
fix_H+ 0.24
Rh(element) 0 0
Rh2O(s) 0 0
Rh2O3(s) 0 0
Pt(element) 0 0
PtS2 0 0
end
-----
TITLE
-----
complex formation
ERROR: Elements in species have not been tabulated, Rh.
ERROR: Reaction for species has not been defined, Rh.
ERROR: Calculations terminating due to input errors.
-------------------------------
End of Run after 0.311 Seconds.
-------------------------------
Logged
dlparkhurst
Global Moderator
Posts: 4035
Re: How to solve ''Reaction for species has not been defined''?
«
Reply #4 on:
30/11/22 03:11 »
The first species on the right-hand-side of the equation is the species that is being defined in the SOLUTION_SPECIES data block. You have two definitions for the aqueous species Rh+2:
Code:
[Select]
1.000Rh+2 = Rh+2
log_k 0.000
...
Rh + 0.500O2 + 2.000H+ = 1.000Rh+2 + 1.000H2O
log_k 22.694
The first one is a correct definition for the master species Rh+2; the master species for element Rh is defined in the SOLUTION_MASTER_SPECIES data block. The second definition is not correct. Only aqueous species are defined in SOLUTION_SPECIES. If you intend to define Rh as an aqueous species, then the reaction needs to be reversed to have Rh as the first species on the right-hand-side, and the log_k would be -22.694.
Logged
Jin Lai
Contributor
Posts: 4
Re: How to solve ''Reaction for species has not been defined''?
«
Reply #5 on:
02/12/22 09:04 »
I appreciate your kind help!!
After correcting the mistake, the coding can finally run.
Below is the corrected coding.
_________________________________________________________________________________________________
Input file: C:\Users\Jin\Desktop\HCl complex formation.pqi
Output file: C:\Users\Jin\Desktop\HCl complex formation.pqo
Database file: C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\llnl.dat
------------------
Reading data base.
------------------
LLNL_AQUEOUS_MODEL_PARAMETERS
NAMED_EXPRESSIONS
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
DATABASE C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\llnl.dat
Title complex formation
solution hcl mol/l
units mg/l
ph -0.24
temp 110
Ce 546.943 as Ce+4
Pd 8.7079 as Pd+2
Pt 11.0292 as Pt+2
Rh 2.2813 as Rh+3
Cl 72916 as Cl-
Al 4302.2 as Al+3
Fe 55.04 as Fe+2
Ni 6.74 as Ni+2
Mg 509.92 as Mg+2
Zn 5.722 as Zn+2
Ti 18.242 as Ti(OH)4
solution_master_species
Cl Cl- 0 Cl 35.453
Pd Pd+2 -2 Pd 106.42
Pt Pt+2 -2 Pt 195.08
Rh Rh+2 0 Rh 102.906
Rh(2) Rh+2 0 Rh 102.906
Rh(3) Rh+3 -2 Rh 102.906
H H+ -1 H 1.008
H(0) H2 0 H 1.008
H(1) H+ -1 H 1.008
Ce Ce+3 0 Ce 140.12
Ce(2) Ce+2 0 Ce 140.12
Ce(3) Ce+3 0 Ce 140.12
Ce(4) Ce+4 0 Ce 140.12
Al Al+3 0 Al 26.982
Fe Fe+2 0 Fe 55.847
Fe(2) Fe+2 0 Fe 55.847
Fe(3) Fe+3 -2 Fe 55.847
Ni Ni+2 0 Ni 58.693
Mg Mg+2 0 Mg 24.305
Zn Zn+2 0 Zn 65.39
Ti Ti(OH)4 0 Ti 47.87
solution_species
1.000H+ = H+
log_k 0.000
Pd+2 = Pd+2
log_k 0
1.0000 Pd++ + 1.0000 Cl- = PdCl+
log_k 6.0993
2.0000 Cl- + 1.0000 Pd++ = PdCl2
log_k +10.7327
3.0000 Cl- + 1.0000 Pd++ = PdCl3-
log_k +13.0937
4.0000 Cl- + 1.0000 Pd++ = PdCl4--
log_k +15.1615
1.0000 Pd++ + 1.0000 H2O = PdO +2.0000 H+
log_k -2.19
1.0000 Pd++ + 1.0000 H2O = PdOH+ +1.0000 H+
log_k -1.0905
Pt=Pt
1.000Pt+2 = Pt+2
log_k 0.000
1.000Cl- + 1.000Pt+2 = PtCl+
log_k 8.692
2.000Cl- + 1.000Pt+2 = PtCl2
log_k 15.515
3.000Cl- + 1.000Pt+2 = PtCl3-
log_k 18.526
4.000Cl- + 1.000Pt+2 = PtCl4-2
log_k 20.057
1.000Pt+2 + 1.000H2O = Pt + 0.500O2 + 2.000H+
log_k 2.157
Pt+2 + OH- = Pt(OH)+
log_k 24.91
Pt+2 + 2OH- = Pt(OH)2
log_k 28.81
1.000Rh+2 = Rh+2
log_k 0.000
Rh+3 = Rh+3
log_k 0.0
0.250O2 + 1.000H+ + 1.000Rh+2 = Rh+3 + 0.500H2O
log_k 3.356
1.000Cl- + 1.000Rh+2 = RhCl+
log_k -0.207
1.000Cl- + 1.000Rh+3 = RhCl+2
log_k 2.022
2.000Cl- + 1.000Rh+3 = RhCl2+
log_k 3.303
2.000Cl- + 1.000Rh+2 = RhCl2
log_k -0.772
3.000Cl- + 1.000Rh+3 = RhCl3
log_k 3.338
3.000Cl- + 1.000Rh+2 = RhCl3-
log_k -2.093
4.000Cl- + 1.000Rh+3 = RhCl4-
log_k 3.300
4.000Cl- + 1.000Rh+2 = RhCl4-2
log_k -3.297
1.000Rh+3 + 1.000H2O = RhO+ + 2.000H+
log_k -5.402
1.000Rh+2 + 1.000H2O = RhO + 2.000H+
log_k -15.950
1.000Rh+2 + 1.000H2O = RhOH+ + 1.000H+
log_k -7.835
1.000Rh+3 + 1.000H2O = RhOH+2 + 1.000H+
log_k -2.499
1.000Rh+2 + 1.000H2O = Rh + 0.500O2 + 2.000H+
log_k -22.694
Rh+3 + 2H2O = Rh(OH)2+ + 2H+
log_k -6.5
Rh+3 + 3H2O = Rh(OH)3 + 3H+
log_k -10.5
Rh+3 + 4H2O = Rh(OH)4- + 4H+
log_k -17.7
Rh+3 + 5H2O = Rh(OH)5-2 + 5H+
log_k -26.9
Rh+3 + 6H2O = Rh(OH)6-3 + 6H+
log_k -37.2
1.000Ce+3 = Ce+3
log_k 0.000
1.000Ce+3 + 0.500H2O = Ce+2 + 0.250O2 + 1.000H+
log_k -85.049
0.250O2 + 1.000Ce+3 + 1.000H+ = Ce+4 + 0.500H2O
log_k -8.042
1.000Ce+3 + 1.000Cl- = CeCl+2
log_k 0.321
1.000Ce+3 + 2.000Cl- = CeCl2+
log_k 0.056
1.000Ce+3 + 3.000Cl- = CeCl3
log_k -0.356
1.000Ce+3 + 4.000Cl- = CeCl4-
log_k -0.695
1.000Al+3 = Al+3
log_k 0.000
1.000Fe+2 = Fe+2
log_k 0.000
0.250O2 + 1.000Fe+2 + 1.000H+ = Fe+3 + 0.500H2O
log_k 8.490
1.000Fe+3 + 4.000H2O = Fe(OH)4- + 4.000H+
log_k -21.604
2.000Fe+3 + 2.000H2O = Fe2(OH)2+4 + 2.000H+
log_k -2.922
1.000Cl- + 1.000Fe+2 = FeCl+
log_k -0.160
1.000Cl- + 1.000Fe+3 = FeCl+2
log_k 1.520
2.000Cl- + 1.000Fe+3 = FeCl2+
log_k 0.700
2.000Cl- + 1.000Fe+2 = FeCl2
log_k -1.740
1.000Fe+2 + 1.000H2O = FeO + 2.000H+
log_k -20.601
1.000Fe+3 + 1.000H2O = FeO+ + 2.000H+
log_k -5.483
1.000Fe+2 + 1.000H2O = FeOH+ + 1.000H+
log_k -9.501
1.000Fe+3 + 1.000H2O = FeOH+2 + 1.000H+
log_k -2.191
1.000Fe+3 + 2.000H2O = HFeO2 + 3.000H+
log_k -14.302
1.000Fe+2 + 2.000H2O = HFeO2- + 3.000H+
log_k -31.932
1.000Ni+2 = Ni+2
log_k 0.000
1.000Ni+2 + 2.000H2O = HNiO2- + 3.000H+
log_k -31.502
1.000Cl- + 1.000Ni+2 = NiCl+
log_k 0.151
1.000Ni+2 + 1.000H2O = NiO + 2.000H+
log_k -19.501
1.000Ni+2 + 1.000H2O = NiOH+ + 1.000H+
log_k -9.501
1.000Mg+2 = Mg+2
log_k 0.000
4.000Mg+2 + 4.000H2O = Mg4(OH)4+4 + 4.000H+
log_k -39.754
4.000Mg+2 + 4.000H2O = Mg4(OH)4+4 + 4.000H+
log_k -39.754
1.000Cl- + 1.000Mg+2 = MgCl+
log_k 0.350
1.000Mg+2 + 1.000H2O = MgOH+ + 1.000H+
log_k -11.681
1.000Zn+2 = Zn+2
log_k 0.000
1.000Zn+2 + 2.000H2O = HZnO2- + 3.000H+
log_k -28.140
1.000Cl- + 1.000Zn+2 = ZnCl+
log_k 0.394
2.000Cl- + 1.000Zn+2 = ZnCl2
log_k 0.470
3.000Cl- + 1.000Zn+2 = ZnCl3-
log_k 0.537
4.000Cl- + 1.000Zn+2 = ZnCl4-2
log_k -0.384
1.000Zn+2 + 1.000H2O = ZnO + 2.000H+
log_k -19.173
1.000Zn+2 + 2.000H2O = ZnO2-2 + 4.000H+
log_k -40.518
1.000Zn+2 + 1.000H2O = ZnOH+ + 1.000H+
log_k -8.674
1.000Ti(OH)4 = Ti(OH)4
log_k 0.000
PHASES
fix_H+
H+ = H+
log_k 0
Rh(element)
Rh + 0.500O2 + 2.000H+ = 1.000Rh+2 + 1.000H2O
log_k 22.694
delta_h -169.367 #kJ/mol #98sas/sho
analytical_expression -4.2198365E+2 -6.5807108E-2 3.1965536E+4 1.5071669E+2 -1.409249E+6
Rh2O(s)
Rh2O + 0.6666675O2 + 4.66667H+ = 1.33333Rh+2 + 0.66667Rh+3 + 2.333335H2O
log_k 32.170
delta_h -297.073 #kJ/mol #Internal calculation
analytical_expression -9.2880217E+2 -1.4590429E-1 6.5217476E+4 3.3096914E+2 -2.9537693E+6
Rh2O3(s)
Rh2O3 + 6.000H+ = 2.000Rh+3 + 3.000H2O
log_k 12.342
delta_h -213.359 #kJ/mol #Internal calculation
analytical_expression -1.0500191E+3 -1.6722402E-1 6.5471364E+4 3.7474604E+2 -3.0808349E+6
Pt(element)
Pt + 0.500O2 + 2.000H+ = 1.000Pt+2 + 1.000H2O
log_k -2.157
delta_h -24.919 #kJ/mol #By convention
PtS2
PtS2 + 0.750H2O = 1.000Pt+2 + 1.500HS- + 0.250S2O3-2
log_k -74.387
delta_h 392.207 #kJ/mol #Internal calculation
equilibrium_phases
fix_H+ 0.24
Rh(element) 0 0
Rh2O(s) 0 0
Rh2O3(s) 0 0
Pt(element) 0 0
PtS2 0 0
end
-----
TITLE
-----
complex formation
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. hcl mol/l
-----------------------------Solution composition------------------------------
Elements Molality Moles
Al 1.733e-01 1.733e-01
Ce 4.243e-03 4.243e-03
Cl 2.236e+00 2.236e+00
Fe 1.071e-03 1.071e-03
Mg 2.281e-02 2.281e-02
Ni 1.248e-04 1.248e-04
Pd 8.895e-05 8.895e-05
Pt 6.146e-05 6.146e-05
Rh 2.410e-05 2.410e-05
Ti 1.711e-04 1.711e-04
Zn 9.513e-05 9.513e-05
----------------------------Description of solution----------------------------
pH = -0.240
pe = 4.000
Activity of water = 0.929
Ionic strength (mol/kgw) = 2.579e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.145e+00
Temperature (蚓) = 110.00
Electrical balance (eq) = 4.906e-01
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 11.97
Iterations = 11
Total H = 1.131981e+02
Total O = 5.552674e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm?mol
H+ 1.738e+00 1.738e+00 0.240 0.240 0.000 0.00
OH- 7.232e-13 4.375e-13 -12.141 -12.359 -0.218 (0)
H2O 5.552e+01 9.294e-01 1.744 -0.032 0.000 (0)
Al 1.733e-01
Al+3 1.720e-01 1.720e-01 -0.764 -0.764 0.000 (0)
AlOH+2 1.344e-03 1.293e-04 -2.872 -3.889 -1.017 (0)
Al2(OH)2+4 1.098e-06 1.727e-10 -5.960 -9.763 -3.803 (0)
Al(OH)2+ 1.936e-08 1.252e-08 -7.713 -7.902 -0.189 (0)
Al3(OH)4+5 2.271e-12 5.484e-18 -11.644 -17.261 -5.617 (0)
HAlO2 6.857e-13 6.857e-13 -12.164 -12.164 0.000 (0)
AlO2- 2.941e-18 1.902e-18 -17.532 -17.721 -0.189 (0)
Al13O4(OH)24+7 0.000e+00 0.000e+00 -106.114 -117.238 -11.124 (0)
Ce(2) 0.000e+00
Ce+2 0.000e+00 0.000e+00 -75.293 -75.293 0.000 (0)
Ce(3) 4.243e-03
CeCl+2 1.897e-03 1.897e-03 -2.722 -2.722 0.000 (0)
CeCl2+ 1.036e-03 1.036e-03 -2.984 -2.984 0.000 (0)
Ce+3 9.011e-04 9.011e-04 -3.045 -3.045 0.000 (0)
CeCl3 2.228e-04 4.035e-04 -3.652 -3.394 0.258 (0)
CeCl4- 1.859e-04 1.859e-04 -3.731 -3.731 0.000 (0)
CeOH+2 3.139e-08 3.019e-09 -7.503 -8.520 -1.017 (0)
CeO+ 5.989e-15 3.873e-15 -14.223 -14.412 -0.189 (0)
CeO2H 1.593e-22 1.593e-22 -21.798 -21.798 0.000 (0)
CeO2- 9.441e-33 6.106e-33 -32.025 -32.214 -0.189 (0)
Ce3(OH)5+4 0.000e+00 0.000e+00 -40.167 -43.970 -3.803 (0)
CeClO4+2 0.000e+00 0.000e+00 -119.844 -120.861 -1.017 (0)
Ce(4) 1.971e-19
CeOH+3 1.967e-19 1.108e-21 -18.706 -20.955 -2.249 (0)
Ce(OH)2+2 3.931e-22 3.782e-23 -21.405 -22.422 -1.017 (0)
Ce+4 1.293e-24 1.293e-24 -23.889 -23.889 0.000 (0)
Ce2(OH)2+6 6.763e-38 0.000e+00 -37.170 -45.311 -8.141 (0)
Cl(-1) 2.236e+00
Cl- 1.802e+00 1.005e+00 0.256 0.002 -0.253 (0)
HCl 4.089e-01 4.089e-01 -0.388 -0.388 0.000 (0)
MgCl+ 1.579e-02 1.579e-02 -1.802 -1.802 0.000 (0)
CeCl+2 1.897e-03 1.897e-03 -2.722 -2.722 0.000 (0)
CeCl2+ 1.036e-03 1.036e-03 -2.984 -2.984 0.000 (0)
FeCl4-2 7.151e-04 5.492e-05 -3.146 -4.260 -1.115 (0)
CeCl3 2.228e-04 4.035e-04 -3.652 -3.394 0.258 (0)
CeCl4- 1.859e-04 1.859e-04 -3.731 -3.731 0.000 (0)
FeCl+ 1.451e-04 1.451e-04 -3.838 -3.838 0.000 (0)
PdCl4-2 8.820e-05 8.820e-05 -4.055 -4.055 0.000 (0)
NiCl+ 7.333e-05 7.333e-05 -4.135 -4.135 0.000 (0)
ZnCl3- 3.675e-05 3.675e-05 -4.435 -4.435 0.000 (0)
ZnCl+ 2.615e-05 2.615e-05 -4.582 -4.582 0.000 (0)
ZnCl2 1.730e-05 3.132e-05 -4.762 -4.504 0.258 (0)
ZnCl4-2 4.432e-06 4.432e-06 -5.353 -5.353 0.000 (0)
FeCl2 2.120e-06 3.839e-06 -5.674 -5.416 0.258 (0)
PdCl3- 7.504e-07 7.504e-07 -6.125 -6.125 0.000 (0)
FeCl+2 3.392e-07 3.392e-07 -6.470 -6.470 0.000 (0)
FeCl2+ 5.163e-08 5.163e-08 -7.287 -7.287 0.000 (0)
RhCl+ 3.350e-08 3.350e-08 -7.475 -7.475 0.000 (0)
RhCl2 5.064e-09 9.171e-09 -8.296 -8.038 0.258 (0)
FeCl4- 2.612e-09 1.689e-09 -8.583 -8.772 -0.189 (0)
PdCl2 1.795e-09 3.250e-09 -8.746 -8.488 0.258 (0)
RhCl3- 4.403e-10 4.403e-10 -9.356 -9.356 0.000 (0)
RhCl4-2 2.768e-11 2.768e-11 -10.558 -10.558 0.000 (0)
PtCl4-2 2.256e-12 2.256e-12 -11.647 -11.647 0.000 (0)
Zn(OH)Cl 1.622e-13 1.622e-13 -12.790 -12.790 0.000 (0)
PdCl+ 7.519e-14 7.519e-14 -13.124 -13.124 0.000 (0)
PtCl3- 6.608e-14 6.608e-14 -13.180 -13.180 0.000 (0)
RhCl4- 3.925e-14 3.925e-14 -13.406 -13.406 0.000 (0)
RhCl2+ 3.909e-14 3.909e-14 -13.408 -13.408 0.000 (0)
RhCl3 2.353e-14 4.261e-14 -13.628 -13.371 0.258 (0)
RhCl+2 2.036e-15 2.036e-15 -14.691 -14.691 0.000 (0)
PtCl2 3.538e-17 6.407e-17 -16.451 -16.193 0.258 (0)
PtCl+ 9.578e-24 9.578e-24 -23.019 -23.019 0.000 (0)
Cl(1) 8.084e-32
HClO 8.084e-32 8.084e-32 -31.092 -31.092 0.000 (0)
ClO- 1.940e-39 1.254e-39 -38.712 -38.902 -0.189 (0)
Cl(3) 0.000e+00
HClO2 0.000e+00 0.000e+00 -67.837 -67.837 0.000 (0)
ClO2- 0.000e+00 0.000e+00 -71.057 -71.247 -0.189 (0)
Cl(5) 0.000e+00
ClO3- 0.000e+00 0.000e+00 -92.573 -92.792 -0.218 (0)
Cl(7) 0.000e+00
ClO4- 0.000e+00 0.000e+00 -117.968 -118.187 -0.218 (0)
CeClO4+2 0.000e+00 0.000e+00 -119.844 -120.861 -1.017 (0)
ZnClO4+ 0.000e+00 0.000e+00 -121.700 -121.889 -0.189 (0)
Fe(2) 1.071e-03
FeCl4-2 7.151e-04 5.492e-05 -3.146 -4.260 -1.115 (0)
Fe+2 2.087e-04 2.087e-04 -3.681 -3.681 0.000 (0)
FeCl+ 1.451e-04 1.451e-04 -3.838 -3.838 0.000 (0)
FeCl2 2.120e-06 3.839e-06 -5.674 -5.416 0.258 (0)
FeOH+ 3.521e-14 3.521e-14 -13.453 -13.453 0.000 (0)
Fe(OH)2 1.499e-25 1.499e-25 -24.824 -24.824 0.000 (0)
FeO 8.886e-26 1.609e-25 -25.051 -24.793 0.258 (0)
Fe(OH)3- 4.936e-36 3.192e-36 -35.307 -35.496 -0.189 (0)
HFeO2- 4.017e-37 4.017e-37 -36.396 -36.396 0.000 (0)
Fe(OH)4-2 0.000e+00 0.000e+00 -49.653 -50.768 -1.115 (0)
Fe(3) 4.037e-07
FeCl+2 3.392e-07 3.392e-07 -6.470 -6.470 0.000 (0)
FeCl2+ 5.163e-08 5.163e-08 -7.287 -7.287 0.000 (0)
Fe+3 1.019e-08 1.019e-08 -7.992 -7.992 0.000 (0)
FeCl4- 2.612e-09 1.689e-09 -8.583 -8.772 -0.189 (0)
FeOH+2 3.510e-11 3.510e-11 -10.455 -10.455 0.000 (0)
FeO+ 1.031e-14 1.031e-14 -13.987 -13.987 0.000 (0)
Fe(OH)2+ 9.634e-15 6.231e-15 -14.016 -14.205 -0.189 (0)
Fe2(OH)2+4 3.553e-20 3.553e-20 -19.449 -19.449 0.000 (0)
Fe(OH)3 1.559e-21 1.559e-21 -20.807 -20.807 0.000 (0)
HFeO2 4.620e-24 8.367e-24 -23.335 -23.077 0.258 (0)
Fe3(OH)4+5 1.796e-26 4.337e-32 -25.746 -31.363 -5.617 (0)
Fe(OH)4- 2.075e-31 2.075e-31 -30.683 -30.683 0.000 (0)
H(0) 1.158e-09
H2 5.790e-10 9.095e-10 -9.237 -9.041 0.196 (0)
Mg 2.281e-02
MgCl+ 1.579e-02 1.579e-02 -1.802 -1.802 0.000 (0)
Mg+2 7.016e-03 7.016e-03 -2.154 -2.154 0.000 (0)
MgOH+ 7.821e-15 7.821e-15 -14.107 -14.107 0.000 (0)
Mg4(OH)4+4 0.000e+00 0.000e+00 -49.457 -49.457 0.000 (0)
Ni 1.248e-04
NiCl+ 7.333e-05 7.333e-05 -4.135 -4.135 0.000 (0)
Ni+2 5.151e-05 5.151e-05 -4.288 -4.288 0.000 (0)
NiOH+ 8.692e-15 8.692e-15 -14.061 -14.061 0.000 (0)
Ni2OH+3 5.025e-18 2.831e-20 -17.299 -19.548 -2.249 (0)
NiO 2.762e-25 5.002e-25 -24.559 -24.301 0.258 (0)
Ni(OH)2 1.507e-25 1.507e-25 -24.822 -24.822 0.000 (0)
Ni(OH)3- 1.261e-36 8.154e-37 -35.899 -36.089 -0.189 (0)
HNiO2- 2.669e-37 2.669e-37 -36.574 -36.574 0.000 (0)
Ni4(OH)4+4 0.000e+00 0.000e+00 -42.117 -45.920 -3.803 (0)
O(0) -8.547e-05
Pt 6.146e-05 1.113e-04 -4.211 -3.953 0.258 (0)
Rh 2.401e-05 4.348e-05 -4.620 -4.362 0.258 (0)
O2 0.000e+00 0.000e+00 -52.425 -52.229 0.196 (0)
Pd 8.895e-05
PdCl4-2 8.820e-05 8.820e-05 -4.055 -4.055 0.000 (0)
PdCl3- 7.504e-07 7.504e-07 -6.125 -6.125 0.000 (0)
PdCl2 1.795e-09 3.250e-09 -8.746 -8.488 0.258 (0)
PdCl+ 7.519e-14 7.519e-14 -13.124 -13.124 0.000 (0)
Pd+2 5.949e-20 5.949e-20 -19.226 -19.226 0.000 (0)
PdOH+ 2.583e-21 2.583e-21 -20.588 -20.588 0.000 (0)
PdO 6.528e-23 1.182e-22 -22.185 -21.927 0.258 (0)
Pt 6.146e-05
Pt 6.146e-05 1.113e-04 -4.211 -3.953 0.258 (0)
PtCl4-2 2.256e-12 2.256e-12 -11.647 -11.647 0.000 (0)
PtCl3- 6.608e-14 6.608e-14 -13.180 -13.180 0.000 (0)
PtCl2 3.538e-17 6.407e-17 -16.451 -16.193 0.258 (0)
Pt(OH)+ 6.884e-20 6.884e-20 -19.162 -19.162 0.000 (0)
PtCl+ 9.578e-24 9.578e-24 -23.019 -23.019 0.000 (0)
Pt(OH)2 1.321e-28 2.392e-28 -27.879 -27.621 0.258 (0)
Pt+2 1.936e-32 1.936e-32 -31.713 -31.713 0.000 (0)
Rh(2) 2.410e-05
Rh 2.401e-05 4.348e-05 -4.620 -4.362 0.258 (0)
Rh+2 5.366e-08 5.366e-08 -7.270 -7.270 0.000 (0)
RhCl+ 3.350e-08 3.350e-08 -7.475 -7.475 0.000 (0)
RhCl2 5.064e-09 9.171e-09 -8.296 -8.038 0.258 (0)
RhCl3- 4.403e-10 4.403e-10 -9.356 -9.356 0.000 (0)
RhCl4-2 2.768e-11 2.768e-11 -10.558 -10.558 0.000 (0)
RhOH+ 4.196e-16 4.196e-16 -15.377 -15.377 0.000 (0)
RhO 1.023e-24 1.853e-24 -23.990 -23.732 0.258 (0)
Rh(3) 1.039e-13
RhCl4- 3.925e-14 3.925e-14 -13.406 -13.406 0.000 (0)
RhCl2+ 3.909e-14 3.909e-14 -13.408 -13.408 0.000 (0)
RhCl3 2.353e-14 4.261e-14 -13.628 -13.371 0.258 (0)
RhCl+2 2.036e-15 2.036e-15 -14.691 -14.691 0.000 (0)
Rh+3 1.925e-17 1.925e-17 -16.716 -16.716 0.000 (0)
RhOH+2 3.263e-20 3.263e-20 -19.486 -19.486 0.000 (0)
RhO+ 2.347e-23 2.347e-23 -22.629 -22.629 0.000 (0)
Rh(OH)2+ 1.741e-24 1.741e-24 -23.759 -23.759 0.000 (0)
Rh(OH)3 5.141e-29 9.311e-29 -28.289 -28.031 0.258 (0)
Rh(OH)4- 3.142e-36 3.142e-36 -35.503 -35.503 0.000 (0)
Rh(OH)5-2 0.000e+00 0.000e+00 -44.975 -44.975 0.000 (0)
Rh(OH)6-3 0.000e+00 0.000e+00 -55.546 -55.546 0.000 (0)
Ti 1.711e-04
Ti(OH)4 1.711e-04 3.099e-04 -3.767 -3.509 0.258 (0)
Zn 9.513e-05
ZnCl3- 3.675e-05 3.675e-05 -4.435 -4.435 0.000 (0)
ZnCl+ 2.615e-05 2.615e-05 -4.582 -4.582 0.000 (0)
ZnCl2 1.730e-05 3.132e-05 -4.762 -4.504 0.258 (0)
Zn+2 1.050e-05 1.050e-05 -4.979 -4.979 0.000 (0)
ZnCl4-2 4.432e-06 4.432e-06 -5.353 -5.353 0.000 (0)
Zn(OH)Cl 1.622e-13 1.622e-13 -12.790 -12.790 0.000 (0)
ZnOH+ 1.189e-14 1.189e-14 -13.925 -13.925 0.000 (0)
Zn(OH)2 1.410e-23 1.410e-23 -22.851 -22.851 0.000 (0)
ZnO 1.198e-25 2.169e-25 -24.922 -24.664 0.258 (0)
HZnO2- 1.252e-34 1.252e-34 -33.902 -33.902 0.000 (0)
Zn(OH)3- 3.615e-35 2.338e-35 -34.442 -34.631 -0.189 (0)
ZnO2-2 0.000e+00 0.000e+00 -46.520 -46.520 0.000 (0)
Zn(OH)4-2 0.000e+00 0.000e+00 -46.557 -47.671 -1.115 (0)
ZnClO4+ 0.000e+00 0.000e+00 -121.700 -121.889 -0.189 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(383 K, 1 atm)
Al -74.79 37.64 112.43 Al
Al(g) -112.68 37.64 150.32 Al
Anatase 5.11 -3.45 -8.56 TiO2
Bischofite -6.73 -2.34 4.39 MgCl2:6H2O
Boehmite -4.66 -1.55 3.11 AlO2H
Brucite -14.76 -2.70 12.06 Mg(OH)2
Bunsenite -13.38 -4.80 8.58 NiO
Ce -103.81 35.36 139.17 Ce
Ce(OH)3 -23.75 -3.86 19.89 Ce(OH)3
Ce(OH)3(am) -25.05 -3.86 21.19 Ce(OH)3
Ce2O3 -69.93 -7.63 62.30 Ce2O3
CeO2 -16.75 -24.91 -8.16 CeO2
Chloromagnesite -17.42 -2.15 15.27 MgCl2
Cl2(g) -26.19 -25.60 0.60 Cl2
Corundum -10.52 -3.06 7.45 Al2O3
Diaspore -4.37 -1.55 2.83 AlHO2
Fe -22.55 21.92 44.47 Fe
Fe(OH)2 -14.47 -4.22 10.24 Fe(OH)2
Fe(OH)3 -11.20 -8.81 2.39 Fe(OH)3
FeO -13.61 -4.19 9.42 FeO
Ferrite-Mg -30.19 -20.18 10.00 MgFe2O4
Ferrite-Zn -25.79 -23.01 2.78 ZnFe2O4
fix_H+ 0.24 0.24 0.00 H+
Gibbsite -5.17 -1.58 3.59 Al(OH)3
Goethite -6.95 -8.78 -1.83 FeOOH
H2(g) -5.96 -9.04 -3.08 H2
H2O(g) 0.04 -0.03 -0.07 H2O
HCl(g) -2.99 0.24 3.23 HCl
Hematite -12.42 -17.52 -5.10 Fe2O3
Hercynite -22.54 -7.26 15.29 FeAl2O4
Ice -0.55 -0.03 0.51 H2O
Ilmenite -8.54 -7.64 0.90 FeTiO3
Lawrencite -9.03 -3.68 5.35 FeCl2
Magnetite -23.59 -21.71 1.88 Fe3O4
Mg -70.02 23.45 93.47 Mg
Mg(g) -84.05 23.45 107.49 Mg
MgCl2:2H2O -11.08 -2.21 8.87 MgCl2:2H2O
MgCl2:4H2O -7.67 -2.28 5.39 MgCl2:4H2O
MgCl2:H2O -13.29 -2.18 11.10 MgCl2:H2O
MgOHCl -13.56 -2.42 11.14 MgOHCl
Molysite -14.81 -7.98 6.83 FeCl3
Ni -16.58 21.31 37.89 Ni
Ni(OH)2 -14.03 -4.83 9.20 Ni(OH)2
Nickelbischofite -7.93 -4.47 3.45 NiCl2:6H2O
NiCl2 -9.29 -4.28 5.01 NiCl2
NiCl2:2H2O -6.65 -4.35 2.30 NiCl2:2H2O
NiCl2:4H2O -7.73 -4.41 3.32 NiCl2:4H2O
O2(g) -49.12 -52.23 -3.11 O2
Oxychloride-Mg -31.08 -5.25 25.83 Mg2Cl(OH)3:4H2O
Pd -1.56 6.38 7.94 Pd
PdO -18.91 -19.74 -0.83 PdO
Periclase -18.22 -2.67 15.55 MgO
Pt(element) -2.98 -6.11 -3.13 Pt
Rh(element) 2.34 18.33 15.99 Rh
Rh2O(s) -7.62 12.79 20.40 Rh2O
Rh2O3(s) -38.87 -34.97 3.91 Rh2O3
Rutile 6.20 -3.45 -9.65 TiO2
Spinel -27.82 -5.73 22.09 Al2MgO4
Ti -100.51 48.78 149.30 Ti
Ti(g) -175.57 48.78 224.35 Ti
Ti2O3 -23.76 19.22 42.99 Ti2O3
Ti3O5 -18.88 15.78 34.66 Ti3O5
TiCl2 -47.75 23.19 70.94 TiCl2
TiCl3 -28.92 10.39 39.31 TiCl3
TiCl4(g) -30.46 -2.41 28.05 TiCl4
TiO(alpha) -38.46 22.67 61.13 TiO
TiO(g) -122.90 22.67 145.57 TiO
Trevorite -23.77 -22.32 1.45 NiFe2O4
Wustite -12.88 -4.45 8.43 Fe.947O
Zincite -13.28 -5.49 7.78 ZnO
Zn -31.24 20.62 51.87 Zn
Zn(ClO4)2:6H2O -248.10 -241.54 6.56 Zn(ClO4)2:6H2O
Zn(g) -42.82 20.62 63.44 Zn
Zn(OH)2(beta) -14.42 -5.52 8.90 Zn(OH)2
Zn(OH)2(epsilon) -14.20 -5.52 8.68 Zn(OH)2
Zn(OH)2(gamma) -17.41 -5.52 11.88 Zn(OH)2
Zn2(OH)3Cl -26.06 -10.77 15.29 Zn2(OH)3Cl
Zn2TiO4 -26.75 -14.43 12.33 Zn2TiO4
ZnCl2 -8.89 -4.97 3.91 ZnCl2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
WARNING: Element S is contained in PtS2 (which has 0.0 mass),
but is not in solution or other phases.
Using solution 1. hcl mol/l
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Pt(element) -2.98 -6.11 -3.13 0.000e+00 0 0.000e+00
PtS2 Element not present. 0.000e+00 0 0.000e+00
Rh(element) -0.00 15.99 15.99 0.000e+00 2.399e-05 2.399e-05
Rh2O(s) -12.05 8.35 20.40 0.000e+00 0 0.000e+00
Rh2O3(s) -42.81 -38.91 3.91 0.000e+00 0 0.000e+00
fix_H+ 0.24 0.24 0.00 1.000e+01 1.000e+01 -4.879e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
Al 1.733e-01 1.733e-01
Ce 4.243e-03 4.243e-03
Cl 2.236e+00 2.236e+00
Fe 1.071e-03 1.071e-03
Mg 2.281e-02 2.281e-02
Ni 1.248e-04 1.248e-04
Pd 8.895e-05 8.895e-05
Pt 6.146e-05 6.146e-05
Rh 1.094e-07 1.094e-07
Ti 1.711e-04 1.711e-04
Zn 9.513e-05 9.513e-05
----------------------------Description of solution----------------------------
pH = -0.240 Charge balance
pe = 4.125 Adjusted to redox equilibrium
Activity of water = 0.929
Ionic strength (mol/kgw) = 2.579e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.146e+00
Temperature (蚓) = 110.00
Electrical balance (eq) = 4.906e-01
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 11.97
Iterations = 5
Total H = 1.131981e+02
Total O = 5.552674e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm?mol
H+ 1.738e+00 1.738e+00 0.240 0.240 0.000 0.00
OH- 7.232e-13 4.375e-13 -12.141 -12.359 -0.218 (0)
H2O 5.552e+01 9.294e-01 1.744 -0.032 0.000 (0)
Al 1.733e-01
Al+3 1.720e-01 1.720e-01 -0.764 -0.764 0.000 (0)
AlOH+2 1.344e-03 1.293e-04 -2.872 -3.889 -1.017 (0)
Al2(OH)2+4 1.098e-06 1.727e-10 -5.960 -9.763 -3.803 (0)
Al(OH)2+ 1.936e-08 1.252e-08 -7.713 -7.902 -0.189 (0)
Al3(OH)4+5 2.271e-12 5.484e-18 -11.644 -17.261 -5.617 (0)
HAlO2 6.857e-13 6.857e-13 -12.164 -12.164 0.000 (0)
AlO2- 2.941e-18 1.902e-18 -17.532 -17.721 -0.189 (0)
Al13O4(OH)24+7 0.000e+00 0.000e+00 -106.114 -117.238 -11.124 (0)
Ce(2) 0.000e+00
Ce+2 0.000e+00 0.000e+00 -75.418 -75.418 0.000 (0)
Ce(3) 4.243e-03
CeCl+2 1.897e-03 1.897e-03 -2.722 -2.722 0.000 (0)
CeCl2+ 1.036e-03 1.036e-03 -2.984 -2.984 0.000 (0)
Ce+3 9.011e-04 9.011e-04 -3.045 -3.045 0.000 (0)
CeCl3 2.228e-04 4.035e-04 -3.652 -3.394 0.258 (0)
CeCl4- 1.859e-04 1.859e-04 -3.731 -3.731 0.000 (0)
CeOH+2 3.139e-08 3.019e-09 -7.503 -8.520 -1.017 (0)
CeO+ 5.989e-15 3.873e-15 -14.223 -14.412 -0.189 (0)
CeO2H 1.593e-22 1.593e-22 -21.798 -21.798 0.000 (0)
CeO2- 9.441e-33 6.106e-33 -32.025 -32.214 -0.189 (0)
Ce3(OH)5+4 0.000e+00 0.000e+00 -40.167 -43.970 -3.803 (0)
CeClO4+2 0.000e+00 0.000e+00 -118.844 -119.861 -1.017 (0)
Ce(4) 2.628e-19
CeOH+3 2.623e-19 1.478e-21 -18.581 -20.830 -2.249 (0)
Ce(OH)2+2 5.242e-22 5.043e-23 -21.280 -22.297 -1.017 (0)
Ce+4 1.724e-24 1.724e-24 -23.764 -23.764 0.000 (0)
Ce2(OH)2+6 1.203e-37 0.000e+00 -36.920 -45.061 -8.141 (0)
Cl(-1) 2.236e+00
Cl- 1.802e+00 1.005e+00 0.256 0.002 -0.253 (0)
HCl 4.089e-01 4.089e-01 -0.388 -0.388 0.000 (0)
MgCl+ 1.579e-02 1.579e-02 -1.802 -1.802 0.000 (0)
CeCl+2 1.897e-03 1.897e-03 -2.722 -2.722 0.000 (0)
CeCl2+ 1.036e-03 1.036e-03 -2.984 -2.984 0.000 (0)
FeCl4-2 7.150e-04 5.491e-05 -3.146 -4.260 -1.115 (0)
CeCl3 2.228e-04 4.035e-04 -3.652 -3.394 0.258 (0)
CeCl4- 1.859e-04 1.859e-04 -3.731 -3.731 0.000 (0)
FeCl+ 1.451e-04 1.451e-04 -3.838 -3.838 0.000 (0)
PdCl4-2 8.820e-05 8.820e-05 -4.055 -4.055 0.000 (0)
NiCl+ 7.333e-05 7.333e-05 -4.135 -4.135 0.000 (0)
ZnCl3- 3.675e-05 3.675e-05 -4.435 -4.435 0.000 (0)
ZnCl+ 2.615e-05 2.615e-05 -4.582 -4.582 0.000 (0)
ZnCl2 1.730e-05 3.132e-05 -4.762 -4.504 0.258 (0)
ZnCl4-2 4.432e-06 4.432e-06 -5.353 -5.353 0.000 (0)
FeCl2 2.119e-06 3.838e-06 -5.674 -5.416 0.258 (0)
PdCl3- 7.504e-07 7.504e-07 -6.125 -6.125 0.000 (0)
FeCl+2 4.523e-07 4.523e-07 -6.345 -6.345 0.000 (0)
FeCl2+ 6.884e-08 6.884e-08 -7.162 -7.162 0.000 (0)
FeCl4- 3.482e-09 2.252e-09 -8.458 -8.647 -0.189 (0)
PdCl2 1.795e-09 3.250e-09 -8.746 -8.488 0.258 (0)
RhCl+ 2.696e-10 2.696e-10 -9.569 -9.569 0.000 (0)
RhCl2 4.075e-11 7.380e-11 -10.390 -10.132 0.258 (0)
PtCl4-2 4.013e-12 4.013e-12 -11.397 -11.397 0.000 (0)
RhCl3- 3.543e-12 3.543e-12 -11.451 -11.451 0.000 (0)
RhCl4-2 2.227e-13 2.227e-13 -12.652 -12.652 0.000 (0)
Zn(OH)Cl 1.622e-13 1.622e-13 -12.790 -12.790 0.000 (0)
PtCl3- 1.175e-13 1.175e-13 -12.930 -12.930 0.000 (0)
PdCl+ 7.519e-14 7.519e-14 -13.124 -13.124 0.000 (0)
RhCl4- 4.212e-16 4.212e-16 -15.375 -15.375 0.000 (0)
RhCl2+ 4.195e-16 4.195e-16 -15.377 -15.377 0.000 (0)
RhCl3 2.525e-16 4.572e-16 -15.598 -15.340 0.258 (0)
PtCl2 6.292e-17 1.139e-16 -16.201 -15.943 0.258 (0)
RhCl+2 2.185e-17 2.185e-17 -16.661 -16.661 0.000 (0)
PtCl+ 1.703e-23 1.703e-23 -22.769 -22.769 0.000 (0)
Cl(1) 1.438e-31
HClO 1.438e-31 1.438e-31 -30.842 -30.842 0.000 (0)
ClO- 3.450e-39 2.231e-39 -38.462 -38.652 -0.189 (0)
Cl(3) 0.000e+00
HClO2 0.000e+00 0.000e+00 -67.337 -67.337 0.000 (0)
ClO2- 0.000e+00 0.000e+00 -70.557 -70.747 -0.189 (0)
Cl(5) 0.000e+00
ClO3- 0.000e+00 0.000e+00 -91.823 -92.041 -0.218 (0)
Cl(7) 0.000e+00
ClO4- 0.000e+00 0.000e+00 -116.968 -117.187 -0.218 (0)
CeClO4+2 0.000e+00 0.000e+00 -118.844 -119.861 -1.017 (0)
ZnClO4+ 0.000e+00 0.000e+00 -120.699 -120.889 -0.189 (0)
Fe(2) 1.071e-03
FeCl4-2 7.150e-04 5.491e-05 -3.146 -4.260 -1.115 (0)
Fe+2 2.086e-04 2.086e-04 -3.681 -3.681 0.000 (0)
FeCl+ 1.451e-04 1.451e-04 -3.838 -3.838 0.000 (0)
FeCl2 2.119e-06 3.838e-06 -5.674 -5.416 0.258 (0)
FeOH+ 3.520e-14 3.520e-14 -13.453 -13.453 0.000 (0)
Fe(OH)2 1.499e-25 1.499e-25 -24.824 -24.824 0.000 (0)
FeO 8.885e-26 1.609e-25 -25.051 -24.793 0.258 (0)
Fe(OH)3- 4.935e-36 3.192e-36 -35.307 -35.496 -0.189 (0)
HFeO2- 4.016e-37 4.016e-37 -36.396 -36.396 0.000 (0)
Fe(OH)4-2 0.000e+00 0.000e+00 -49.653 -50.768 -1.115 (0)
Fe(3) 5.383e
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How to solve ''Reaction for species has not been defined''?
