Welcome,
Guest
. Please
login
or
register
.
Did you miss your
activation email
?
1 Hour
1 Day
1 Week
1 Month
Forever
Login with username, password and session length
Forum Home
Login
Register
PhreeqcUsers Discussion Forum
»
Solubility
»
Dissolution/precipitation
»
Precipitation of Symplesite Fe3(AsO4)2:8H2O and Mimetite Pb5(AsO4)3Cl
« previous
next »
Print
Pages: [
1
]
Go Down
Author
Topic: Precipitation of Symplesite Fe3(AsO4)2:8H2O and Mimetite Pb5(AsO4)3Cl (Read 1054 times)
RFragoso
Contributor
Posts: 3
Precipitation of Symplesite Fe3(AsO4)2:8H2O and Mimetite Pb5(AsO4)3Cl
«
on:
November 30, 2016, 05:55:16 AM »
Dear All,
Thanks for keeping the forum working nicely. I have learned a lot, it is very helpful! Not being able to make further solid progress, my situtation here is as follows:
> I want to model via PHREEQCI the precipitation of Symplesite and Mimetite in a column of tailings that underwent wet and dry cycles. The steps consisted in flooding with a known volume of simulated raining water, reacting time and drying cycles for several times during several months.
> I am using Wateq4f database and also I have a somehow complete set of analytical data for each cycle. I am using charge balance of alkalinity mainly because the experimental matrix has carbonate minerals and there is evidence of neutralisation.
> I have already input the described and other phases of interest with thermodynamical information as follows (example of one set of data for certain cycle):
SOLUTION 1
temp 25
pH 7.78
pe 6.78
redox pe
units ppm
density 1
Al 0.15108
Alkalinity 0 charge
As 0.02023
B 5.54973
Ba 0.2651
Ca 383.6352
Cd 0.01884
Cl 814.66375
Cu 0.01082
Fe 0.01564
K 555.49634
Mg 19.95588
Mn 0.43978
Na 23.16966
Ni 0.07
P 0.37802
Pb 0.03154
S(6) 470.0810191
Se 0.08592
Si 6.10295
Sr 2.62029
Zn 0.18923
-water 1 # kg
PHASES
Johnbaumite
Ca5(AsO4)3OH = 3AsO4-3 + 5Ca+2 + OH-
log_k -40.12
Rollandite
Cu3(AsO4)2:4H2O = 2AsO4-3 + 3Cu+2 + 4H2O
log_k -38.88
Kankite
FeAsO4:3.5H2O = AsO4-3 + Fe+3 + 3.5H2O
log_k -23.92
Parascorodite
FeAsO4:2H2O = AsO4-3 + Fe+3 + 2H2O
log_k -25.44
Symplesite
Fe3(AsO4)2:8H2O + 2H+ = 3Fe+2 + 8H2O + 2HAsO4-2
log_k -33.25
Mimetite
Pb5(AsO4)3Cl = 3AsO4-3 + Cl- + 5Pb+2
log_k -76.35
Hydroxymimetite
Pb5(AsO4)3(OH) = 3AsO4-3 + OH- + 5Pb+2
log_k -76.14
Bukovskyite
Fe2(AsO4)(SO4)OH:9H2O + H+ = 2Fe+3 + SO4-2 + AsO4-3 + 10 H2O
log_k -30.63
> After running SOLUTION and PHASES simulation, I have found that the SI for both minerals are:
Mimetite 4.42
Symplesite 1.39
which implies that both phases should thermodynamically precipitate! :)
I tried to go further and using the same SOLUTION and PHASES, model the precipitation adding EQUILIBRIUM PHASES, my questions here are:
1) I tried adding all the minerals which S.I.>1 to EQUILIBRIUM PHASES, but then my model crash because of the number of iterations and the output is just non-sense and lack of convergence :/ Is this conceptually right, but extremely complicated for the model? Unfortunately I do not have mineral data (X-ray) for each cycle in order to select only those experimentally present, since the column remained packed -I was expecting <2% of the recently formed minerals, not detectable by the available means anyway-.
The following equations were not satisfied:
ERROR: Al has not converged. Total: 1.208678e-06 Calculated: 8.671053e-09 Residual: 1.200007e-06
ERROR: As has not converged. Total: 1.279219e-14 Calculated: 1.645431e-19 Residual: 1.279203e-14
ERROR: B has not converged. Total: 5.145633e-04 Calculated: 1.734936e-08 Residual: 5.145459e-04
ERROR: Ba has not converged. Total: 2.372594e-05 Calculated: 2.116865e-07 Residual: 2.351425e-05
ERROR: Cd has not converged. Total: 1.679992e-07 Calculated: 1.035862e-11 Residual: 1.679888e-07
ERROR: Cu has not converged. Total: 3.274180e-03 Calculated: 2.723582e-05 Residual: 3.246944e-03
ERROR: Fe has not converged. Total: 5.285866e-10 Calculated: 7.553918e-12 Residual: 5.210327e-10
ERROR: K has not converged. Total: 1.289889e-16 Calculated: 1.090802e-20 Residual: 1.289780e-16
ERROR: Mn has not converged. Total: 8.626608e-04 Calculated: 8.098655e-06 Residual: 8.545621e-04
ERROR: Na has not converged. Total: 1.576514e-01 Calculated: 2.233630e-05 Residual: 1.576290e-01
ERROR: Ni has not converged. Total: 1.195029e-06 Calculated: 1.240548e-10 Residual: 1.194905e-06
ERROR: P has not converged. Total: 1.388153e-01 Calculated: 2.436874e-05 Residual: 1.387909e-01
ERROR: Pb has not converged. Total: 1.502675e-14 Calculated: 8.186185e-19 Residual: 1.502593e-14
ERROR: Si has not converged. Total: 1.580117e-16 Calculated: 3.321093e-21 Residual: 1.580084e-16
ERROR: Sr has not converged. Total: 2.997359e-05 Calculated: 1.622516e-09 Residual: 2.997196e-05
ERROR: Zn has not converged. Total: 5.673749e-02 Calculated: 5.200548e-04 Residual: 5.621744e-02
ERROR: A(H2O) Activity of water has not converged. Residual: 3.804952e-03
ERROR: pH Charge balance has not converged. Residual: 2.187088e-03
ERROR: Hydrogen Mass of hydrogen has not converged. Residual: -9.655172e-01
ERROR: Oxygen Mass of oxygen has not converged. Residual: 1.535261e-01
ERROR: Ba3(AsO4)2 Pure phase has not converged. Residual: -3.768040e+01
ERROR: Clpyromorphite Pure phase has not converged. Residual: -1.156580e+02
ERROR: CupricFerrite Pure phase has not converged. Residual: -3.838336e+00
ERROR: CuprousFerrite Pure phase has not converged. Residual: -7.594247e+00
ERROR: Diaspore Pure phase has not converged. Residual: -1.856497e-01
ERROR: Goethite Pure phase has not converged. Residual: -4.776761e+00
ERROR: Hematite Pure phase has not converged. Residual: -1.207372e+01
ERROR: Hxypyromorphite Pure phase has not converged. Residual: -1.458519e+02
ERROR: Mimetite Pure phase has not converged. Residual: -1.285644e+02
ERROR: MnHPO4 Pure phase has not converged. Residual: -9.396961e+00
ERROR: Pb3(PO4)2 Pure phase has not converged. Residual: -8.963703e+01
ERROR: Plumbogummite Pure phase has not converged. Residual: -3.932867e+01
ERROR: Symplesite Pure phase has not converged. Residual: -3.033577e+01
Using solution 2.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Adularia -92.98 -113.55 -20.57 1.000e+01 0 -1.000e+01
Ba3(AsO4)2 -389.53 -439.64 -50.11 1.000e+01 9.998e+00 -1.985e-03
Barite -18.04 -28.01 -9.97 1.000e+01 1.001e+01 5.934e-03
Beidellite -98.66 -143.94 -45.27 1.000e+01 0 -1.000e+01
Clpyromorphite -401.81 -486.24 -84.43 1.000e+01 9.813e+00 -1.871e-01
CupricFerrite 2.17 8.05 5.88 1.000e+01 2.000e+01 9.997e+00
CuprousFerrite 3.66 -5.26 -8.92 1.000e+01 8.882e-16 -1.000e+01
Diaspore 0.25 7.13 6.88 1.000e+01 9.885e+00 -1.155e-01
Fe(OH)2.7Cl.3 -5.85 -8.89 -3.04 1.000e+01 1.810e+01 8.104e+00
Fe(OH)3(a) -2.74 2.16 4.89 1.000e+01 0 -1.000e+01
Goethite 2.24 1.24 -1.00 1.000e+01 0 -1.000e+01
Hematite 5.58 1.57 -4.01 1.000e+01 1.448e+01 4.477e+00
Hxypyromorphite -386.63 -449.42 -62.79 1.000e+01 0 -1.000e+01
Hydroxyapatite -183.28 -186.70 -3.42 1.000e+01 6.041e+00 -3.959e+00
Illite -111.32 -151.59 -40.27 1.000e+01 0 -1.000e+01
Kaolinite -48.83 -41.40 7.43 1.000e+01 0 -1.000e+01
Kmica -89.29 -76.59 12.70 1.000e+01 2.617e+01 1.617e+01
Laumontite -139.19 -170.15 -30.96 1.000e+01 0 -1.000e+01
Leonhardite -271.46 -341.21 -69.76 1.000e+01 2.573e+01 1.573e+01
Maghemite -4.82 1.57 6.39 1.000e+01 0 -1.000e+01
Mimetite -1008.50 -1084.85 -76.35 1.000e+01 7.779e+00 -2.221e+00
MnHPO4 4.61 -8.33 -12.95 1.000e+01 9.999e+00 -8.546e-04
Montmorillonite-Aberdeen -119.07 -148.76 -29.69 1.000e+01 0 -1.000e+01
Montmorillonite-BelleFourche -112.12 -147.03 -34.91 1.000e+01 3.604e+01 2.604e+01
Montmorillonite-Ca -99.96 -144.98 -45.03 1.000e+01 0 -1.000e+01
Pb3(PO4)2 -231.72 -251.39 -19.67 1.000e+01 3.045e+01 2.045e+01
Plumbogummite -71.33 -104.12 -32.79 1.000e+01 1.071e+01 7.052e-01
Pyrophyllite -95.99 -144.31 -48.31 1.000e+01 0 -1.000e+01
Symplesite -167.01 -200.26 -33.25 1.000e+01 1.333e+01 3.333e+00
ZnSiO3 -23.45 -20.52 2.93 1.000e+01 9.943e+00 -5.673e-02
2) I tried adding only both minerals of interest to EQUILIBRIUM PHASES using the constraint of S.I. = 0, I found a Delta>0 in the moles, which is in line with the former precipitation prediction. Is this indicating me the maximum ideal precipitation for those minerals? Is it a valid assumption to use only these two in order to describe precipitation?
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 2.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Mimetite 0.00 -76.35 -76.35 1.000e+01 1.000e+01 2.499e-08
Symplesite 0.00 -33.25 -33.25 1.000e+01 1.000e+01 1.941e-08
3) Could you recommend a middle point or criteria for including the minerals that I am studying, but not simplifying excessively to make the model work only for those two and disregard the rest? I do have mineral data for the start of the experiment, in case that helps, but I could not found the kinetics for the two of interest and some others, that is why I chose to use this approach.
4) I find that the use of EQUILIBRIUM PHASES + PHASES + SOLUTION, change my charge balance to redox after the reaction step (as it imposes the concentration of As and Fe after the mineral reaction??). Is this indicating me how much the redox potential will change with the precipitation of those minerals? Can I make make the simulation compatible back to my experimental data AND at the same time determine the precipitation that already should have happened? In other words, can I predict at the moment of the redox measurement how much minerals have precipitated?
----------------------------Description of solution----------------------------
pH = 7.780
pe = 6.780
Activity of water = 0.999
Ionic strength (mol/kgw) = 4.390e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.835e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = 3.274e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 5.19
Iterations = 9
Total H = 1.110144e+02
Total O = 5.552786e+01
----------------------------Description of solution----------------------------
pH = 7.780 Charge balance
pe = 6.984 Adjusted to redox equilibrium
Activity of water = 0.999
Ionic strength (mol/kgw) = 4.390e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.818e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = 3.274e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 5.19
Iterations = 4
Total H = 1.110144e+02
Total O = 5.552786e+01
Apologies if the post is too long, I just tried to give as much information as needed! Any input will be greatly welcomed.
Cheers,
El Fragoso
Logged
dlparkhurst
Top Contributor
Posts: 1270
Re: Precipitation of Symplesite Fe3(AsO4)2:8H2O and Mimetite Pb5(AsO4)3Cl
«
Reply #1 on:
November 30, 2016, 03:57:08 PM »
(1) You have defined 10 moles of each mineral that is supersaturated. PHREEQC is having a hard time determining equilibrium with hundreds of moles of every element in the system. If you define zero moles for each phase in EQUILIBRIUM_PHASES, then I think you will find the minerals that should precipitate. If that is not what you want, then I think you will have to be more selective of the minerals present and the amounts of each of them.
(2) You are calculating the equilibrium between water and those two minerals. That is the result if those are the only two minerals reacting.
(3) A middle ground would be to define nonzero amounts for the minerals you think are present and zero amounts for the ones you think will precipitate. Also exclude those minerals that you think are unreactive in the time frame of the experiment.
(4) Redox measurements are problematical because many systems are not at complete redox equilibrium and, if you are using a platinum electrode, it is not always clear what the electrode is responding to.
I would probably start with INVERSE_MODELING to try to determine a set of minerals that dissolve and precipitate to produce the change in water composition that you see in your experiment.
Logged
RFragoso
Contributor
Posts: 3
Re: Precipitation of Symplesite Fe3(AsO4)2:8H2O and Mimetite Pb5(AsO4)3Cl
«
Reply #2 on:
November 30, 2016, 10:44:08 PM »
Dear David Parkhurst,
Thanks in first place for the big effort in putting together such a useful tool as PHREEQC and in second place for your prompt reply.
I followed your advice: Using my original SOLUTION and PHASES, I reduced each potentially present minerals to 2 mol, input 0 mol for what I expect to precipitate. For S.I. of the precipitating minerals I tried in EQUILIBRIUM_PHASES two approaches:
I) To input SI = 0 for all the minerals
II) To input SI = SI approx values from the first solution simulation for
Mimetite 4.0
Symplesite 1.0
Ba3(AsO4)2 10.0
And SI=0 for the rest
In summary, what I find is that even though in the solution Symplesite, Mimetite and Ba3(AsO4)2 have positive SI, when I include them seems like Ba3(AsO4)2 is dominant for the example.
My questions now are:
5) These approaches (See below II) do precipitate Ba3(AsO4)2 but changes drastically the pH (7.7 up to 12) and pe (6.7 to -9). Is that a theoretical consequence of the changes in the mineral set?
6) Could there be a way to match the experimental values of pH and pe and still predict precipitation?
7) Disregarding if I use 0 or the resulting Saturation Indexes on the model for Symplesite and Mimetite, Ba3(AsO4)2 seems to consume all the arsenate ion for this case. Does that imply that given the mineral set and solution and only having thermodynamics at the moment, this is the most likely mineral to precipitate with arsenate ion?
I am working at the moment also with INVERSE_MODELLING, but I am having hard time with elements that should sink to minerals that I do not have in the database like:
Using Cl1 standard precision optimization routine.
Post_mortem examination of inverse modeling:
ERROR: inequality not satisfied for Cd eps-, 1.872907e-08
ERROR: inequality not satisfied for Cl eps-, 1.173864e-03
ERROR: inequality not satisfied for Mg eps-, 1.896991e-08
ERROR: inequality not satisfied for Ni eps-, 6.988608e-07
ERROR: inequality not satisfied for Sr eps-, 4.961274e-06
ERROR: inequality not satisfied for Cu(2) eps-, 4.603341e-09
ERROR: inequality not satisfied for P eps+, 4.079417e-06
ERROR: inequality not satisfied for Se(4) eps+, 5.740632e-08
ERROR: inequality not satisfied for Zn eps-, 4.408241e-06
Thanks again for all your valuable help!
Cheers,
El Fragoso
[code]
------------------
Reading data base.
------------------
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 3.3.8-11728\database\wateq4f.dat
SOLUTION 2
temp 25
pH 7.78
pe 6.78
redox pe
units ppm
density 1
Al 0.15108
Alkalinity 0 charge
As 0.02023
B 5.54973
Ba 0.2651
Ca 383.6352
Cd 0.01884
Cl 814.66375
Cu 0.01082
Fe 0.01564
K 555.49634
Mg 19.95588
Mn 0.43978
Na 23.16966
Ni 0.07
P 0.37802
Pb 0.03154
S(6) 470.0810191
Se 0.08592
Si 6.10295
Sr 2.62029
Zn 0.18923
water 1 # kg
PHASES
Johnbaumite
Ca5(AsO4)3OH = 3AsO4-3 + 5Ca+2 + OH-
log_k -40.12
Rollandite
Cu3(AsO4)2:4H2O = 2AsO4-3 + 3Cu+2 + 4H2O
log_k -38.88
Kankite
FeAsO4:3.5H2O = AsO4-3 + Fe+3 + 3.5H2O
log_k -23.92
Parascorodite
FeAsO4:2H2O = AsO4-3 + Fe+3 + 2H2O
log_k -25.44
Symplesite
Fe3(AsO4)2:8H2O + 2H+ = 3Fe+2 + 8H2O + 2HAsO4-2
log_k -33.25
Mimetite
Pb5(AsO4)3Cl = 3AsO4-3 + Cl- + 5Pb+2
log_k -76.35
Hydroxymimetite
Pb5(AsO4)3(OH) = 3AsO4-3 + OH- + 5Pb+2
log_k -76.14
Bukovskyite
Fe2(AsO4)(SO4)OH:9H2O + H+ = 2Fe+3 + SO4-2 + AsO4-3 + 10 H2O
log_k -30.63
EQUILIBRIUM_PHASES 1
Ba3(AsO4)2 10 0
Bixbyite 0 2
Calcite 0 2
Hematite 0 2
Mimetite 4 0
Pyrite 0 2
Quartz 0 2
Sphalerite 0 2
Symplesite 1 0
Wurtzite 0 2
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 2.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Al 5.612e-06 5.612e-06
As 2.706e-07 2.706e-07
B 5.146e-04 5.146e-04
Ba 1.935e-06 1.935e-06
Ca 9.594e-03 9.594e-03
Cd 1.680e-07 1.680e-07
Cl 2.303e-02 2.303e-02
Cu 1.707e-07 1.707e-07
Fe 2.807e-07 2.807e-07
K 1.424e-02 1.424e-02
Mg 8.227e-04 8.227e-04
Mn 8.023e-06 8.023e-06
Na 1.010e-03 1.010e-03
Ni 1.195e-06 1.195e-06
P 1.223e-05 1.223e-05
Pb 1.526e-07 1.526e-07
S(6) 4.905e-03 4.905e-03
Se 1.091e-06 1.091e-06
Si 1.018e-04 1.018e-04
Sr 2.997e-05 2.997e-05
Zn 2.901e-06 2.901e-06
----------------------------Description of solution----------------------------
pH = 7.780
pe = 6.780
Activity of water = 0.999
Ionic strength (mol/kgw) = 4.390e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.835e-05
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = 3.274e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 5.19
Iterations = 9
Total H = 1.110144e+02
Total O = 5.552786e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 7.349e-07 6.027e-07 -6.134 -6.220 -0.086 (0)
H+ 1.932e-08 1.660e-08 -7.714 -7.780 -0.066 0.00
H2O 5.551e+01 9.991e-01 1.744 -0.000 0.000 18.07
Al 5.612e-06
Al(OH)4- 5.566e-06 4.613e-06 -5.254 -5.336 -0.082 (0)
Al(OH)3 4.025e-08 4.066e-08 -7.395 -7.391 0.004 (0)
Al(OH)2+ 5.484e-09 4.583e-09 -8.261 -8.339 -0.078 (0)
AlOH+2 1.991e-11 9.714e-12 -10.701 -11.013 -0.312 (0)
AlSO4+ 9.880e-14 8.188e-14 -13.005 -13.087 -0.082 (0)
Al+3 6.377e-14 1.624e-14 -13.195 -13.789 -0.594 (0)
Al(SO4)2- 4.980e-15 4.127e-15 -14.303 -14.384 -0.082 (0)
AlHSO4+2 2.556e-22 1.205e-22 -21.593 -21.919 -0.327 (0)
As(3) 1.578e-23
H3AsO3 1.500e-23 1.515e-23 -22.824 -22.819 0.004 (0)
H2AsO3- 7.801e-25 6.464e-25 -24.108 -24.189 -0.082 (0)
HAsO3-2 1.648e-31 7.772e-32 -30.783 -31.109 -0.327 (0)
H4AsO3+ 1.504e-31 1.246e-31 -30.823 -30.904 -0.082 (0)
AsO3-3 5.073e-39 9.344e-40 -38.295 -39.029 -0.735 (0)
As(5) 2.706e-07
HAsO4-2 2.381e-07 1.122e-07 -6.623 -6.950 -0.327 (0)
H2AsO4- 3.249e-08 2.692e-08 -7.488 -7.570 -0.082 (0)
AsO4-3 8.220e-11 1.514e-11 -10.085 -10.820 -0.735 (0)
H3AsO4 8.826e-14 8.915e-14 -13.054 -13.050 0.004 (0)
B 5.146e-04
H3BO3 4.933e-04 4.983e-04 -3.307 -3.303 0.004 (0)
H2BO3- 2.131e-05 1.728e-05 -4.671 -4.763 -0.091 (0)
Ba 1.935e-06
Ba+2 1.402e-06 6.739e-07 -5.853 -6.171 -0.318 (0)
BaSO4 5.330e-07 5.384e-07 -6.273 -6.269 0.004 (0)
BaOH+ 1.651e-12 1.375e-12 -11.782 -11.862 -0.080 (0)
Ca 9.594e-03
Ca+2 8.309e-03 4.062e-03 -2.080 -2.391 -0.311 (0)
CaSO4 1.279e-03 1.292e-03 -2.893 -2.889 0.004 (0)
CaHPO4 5.043e-06 5.094e-06 -5.297 -5.293 0.004 (0)
CaPO4- 8.689e-07 7.262e-07 -6.061 -6.139 -0.078 (0)
CaH2PO4+ 7.603e-08 6.354e-08 -7.119 -7.197 -0.078 (0)
CaOH+ 4.831e-08 4.059e-08 -7.316 -7.392 -0.076 (0)
CaHSO4+ 1.516e-10 1.256e-10 -9.819 -9.901 -0.082 (0)
Cd 1.680e-07
CdCl+ 7.374e-08 6.110e-08 -7.132 -7.214 -0.082 (0)
Cd+2 7.174e-08 3.382e-08 -7.144 -7.471 -0.327 (0)
CdSO4 1.539e-08 1.555e-08 -7.813 -7.808 0.004 (0)
CdCl2 4.770e-09 4.819e-09 -8.321 -8.317 0.004 (0)
CdOHCl 1.504e-09 1.519e-09 -8.823 -8.818 0.004 (0)
Cd(SO4)2-2 5.764e-10 2.718e-10 -9.239 -9.566 -0.327 (0)
CdOH+ 2.044e-10 1.694e-10 -9.690 -9.771 -0.082 (0)
CdCl3- 6.941e-11 5.751e-11 -10.159 -10.240 -0.082 (0)
Cd(OH)2 5.421e-13 5.476e-13 -12.266 -12.262 0.004 (0)
Cd2OH+3 1.523e-16 2.806e-17 -15.817 -16.552 -0.735 (0)
Cd(OH)3- 4.464e-18 3.699e-18 -17.350 -17.432 -0.082 (0)
Cd(OH)4-2 4.209e-24 1.985e-24 -23.376 -23.702 -0.327 (0)
Cl 2.303e-02
Cl- 2.303e-02 1.892e-02 -1.638 -1.723 -0.085 (0)
MnCl+ 3.116e-07 2.595e-07 -6.506 -6.586 -0.080 (0)
CdCl+ 7.374e-08 6.110e-08 -7.132 -7.214 -0.082 (0)
ZnCl+ 6.859e-08 5.656e-08 -7.164 -7.248 -0.084 (0)
ZnOHCl 4.147e-08 4.189e-08 -7.382 -7.378 0.004 (0)
NiCl+ 2.741e-08 2.272e-08 -7.562 -7.644 -0.082 (0)
PbCl+ 2.568e-08 2.128e-08 -7.590 -7.672 -0.082 (0)
CdCl2 4.770e-09 4.819e-09 -8.321 -8.317 0.004 (0)
MnCl2 2.121e-09 2.143e-09 -8.673 -8.669 0.004 (0)
NiCl2 1.545e-09 1.560e-09 -8.811 -8.807 0.004 (0)
CdOHCl 1.504e-09 1.519e-09 -8.823 -8.818 0.004 (0)
ZnCl2 1.109e-09 1.120e-09 -8.955 -8.951 0.004 (0)
PbCl2 6.316e-10 6.380e-10 -9.200 -9.195 0.004 (0)
CuCl+ 1.349e-10 1.113e-10 -9.870 -9.954 -0.084 (0)
CdCl3- 6.941e-11 5.751e-11 -10.159 -10.240 -0.082 (0)
ZnCl3- 2.884e-11 2.378e-11 -10.540 -10.624 -0.084 (0)
CuCl2- 2.612e-11 2.154e-11 -10.583 -10.667 -0.084 (0)
MnCl3- 1.341e-11 1.116e-11 -10.873 -10.952 -0.080 (0)
PbCl3- 1.157e-11 9.586e-12 -10.937 -11.018 -0.082 (0)
CuCl3-2 1.343e-12 6.457e-13 -11.872 -12.190 -0.318 (0)
CuCl2 1.119e-12 1.130e-12 -11.951 -11.947 0.004 (0)
ZnCl4-2 4.688e-13 2.254e-13 -12.329 -12.647 -0.318 (0)
FeCl+ 2.104e-13 1.752e-13 -12.677 -12.757 -0.080 (0)
PbCl4-2 1.841e-13 8.680e-14 -12.735 -13.062 -0.327 (0)
CuCl3- 9.201e-17 7.586e-17 -16.036 -16.120 -0.084 (0)
FeCl+2 4.586e-18 2.205e-18 -17.339 -17.657 -0.318 (0)
FeCl2+ 2.249e-19 1.863e-19 -18.648 -18.730 -0.082 (0)
CuCl4-2 1.496e-20 7.193e-21 -19.825 -20.143 -0.318 (0)
FeCl3 3.489e-22 3.525e-22 -21.457 -21.453 0.004 (0)
Cu(1) 2.770e-11
CuCl2- 2.612e-11 2.154e-11 -10.583 -10.667 -0.084 (0)
CuCl3-2 1.343e-12 6.457e-13 -11.872 -12.190 -0.318 (0)
Cu+ 2.348e-13 1.903e-13 -12.629 -12.720 -0.091 (0)
Cu(2) 1.706e-07
Cu(OH)2 1.638e-07 1.655e-07 -6.786 -6.781 0.004 (0)
Cu+2 4.386e-09 2.185e-09 -8.358 -8.660 -0.303 (0)
CuOH+ 1.596e-09 1.316e-09 -8.797 -8.881 -0.084 (0)
CuSO4 7.040e-10 7.112e-10 -9.152 -9.148 0.004 (0)
CuCl+ 1.349e-10 1.113e-10 -9.870 -9.954 -0.084 (0)
Cu2(OH)2+2 1.606e-12 7.573e-13 -11.794 -12.121 -0.327 (0)
CuCl2 1.119e-12 1.130e-12 -11.951 -11.947 0.004 (0)
Cu(OH)3- 7.244e-13 6.003e-13 -12.140 -12.222 -0.082 (0)
CuCl3- 9.201e-17 7.586e-17 -16.036 -16.120 -0.084 (0)
Cu(OH)4-2 1.529e-17 7.210e-18 -16.816 -17.142 -0.327 (0)
CuCl4-2 1.496e-20 7.193e-21 -19.825 -20.143 -0.318 (0)
Fe(2) 1.577e-11
Fe+2 1.346e-11 6.708e-12 -10.871 -11.173 -0.303 (0)
FeSO4 1.882e-12 1.901e-12 -11.725 -11.721 0.004 (0)
FeCl+ 2.104e-13 1.752e-13 -12.677 -12.757 -0.080 (0)
FeOH+ 1.534e-13 1.277e-13 -12.814 -12.894 -0.080 (0)
FeHPO4 6.047e-14 6.108e-14 -13.218 -13.214 0.004 (0)
FeH2PO4+ 2.459e-15 2.055e-15 -14.609 -14.687 -0.078 (0)
Fe(OH)2 6.478e-17 6.544e-17 -16.189 -16.184 0.004 (0)
FeHSO4+ 2.503e-19 2.074e-19 -18.601 -18.683 -0.082 (0)
Fe(OH)3- 1.758e-19 1.464e-19 -18.755 -18.835 -0.080 (0)
Fe(3) 2.807e-07
Fe(OH)3 2.296e-07 2.320e-07 -6.639 -6.635 0.004 (0)
Fe(OH)2+ 3.579e-08 2.991e-08 -7.446 -7.524 -0.078 (0)
Fe(OH)4- 1.524e-08 1.274e-08 -7.817 -7.895 -0.078 (0)
FeOH+2 3.121e-12 1.500e-12 -11.506 -11.824 -0.318 (0)
FeSO4+ 8.102e-17 6.747e-17 -16.091 -16.171 -0.080 (0)
Fe+3 1.515e-17 3.860e-18 -16.819 -17.413 -0.594 (0)
FeCl+2 4.586e-18 2.205e-18 -17.339 -17.657 -0.318 (0)
FeHPO4+ 2.841e-18 2.376e-18 -17.547 -17.624 -0.078 (0)
Fe(SO4)2- 2.839e-18 2.353e-18 -17.547 -17.628 -0.082 (0)
FeH2PO4+2 1.302e-18 6.352e-19 -17.885 -18.197 -0.312 (0)
FeCl2+ 2.249e-19 1.863e-19 -18.648 -18.730 -0.082 (0)
Fe2(OH)2+4 1.226e-21 6.060e-23 -20.911 -22.218 -1.306 (0)
FeCl3 3.489e-22 3.525e-22 -21.457 -21.453 0.004 (0)
FeHSO4+2 6.359e-24 2.998e-24 -23.197 -23.523 -0.327 (0)
Fe3(OH)4+5 4.161e-26 3.787e-28 -25.381 -27.422 -2.041 (0)
H(0) 1.063e-32
H2 5.316e-33 5.370e-33 -32.274 -32.270 0.004 (0)
K 1.424e-02
K+ 1.408e-02 1.157e-02 -1.851 -1.937 -0.085 (0)
KSO4- 1.550e-04 1.296e-04 -3.810 -3.888 -0.078 (0)
KHPO4- 6.173e-08 5.159e-08 -7.210 -7.287 -0.078 (0)
Mg 8.227e-04
Mg+2 6.937e-04 3.466e-04 -3.159 -3.460 -0.301 (0)
MgSO4 1.282e-04 1.295e-04 -3.892 -3.888 0.004 (0)
MgHPO4 5.818e-07 5.877e-07 -6.235 -6.231 0.004 (0)
MgPO4- 1.000e-07 8.359e-08 -7.000 -7.078 -0.078 (0)
MgOH+ 8.981e-08 7.577e-08 -7.047 -7.121 -0.074 (0)
MgH2PO4+ 8.262e-09 6.905e-09 -8.083 -8.161 -0.078 (0)
Mn(2) 8.023e-06
Mn+2 6.758e-06 3.368e-06 -5.170 -5.473 -0.303 (0)
MnSO4 9.449e-07 9.545e-07 -6.025 -6.020 0.004 (0)
MnCl+ 3.116e-07 2.595e-07 -6.506 -6.586 -0.080 (0)
MnOH+ 6.258e-09 5.211e-09 -8.204 -8.283 -0.080 (0)
MnCl2 2.121e-09 2.143e-09 -8.673 -8.669 0.004 (0)
MnCl3- 1.341e-11 1.116e-11 -10.873 -10.952 -0.080 (0)
Mn(OH)3- 1.398e-17 1.165e-17 -16.854 -16.934 -0.080 (0)
Mn(3) 2.462e-24
Mn+3 2.462e-24 6.271e-25 -23.609 -24.203 -0.594 (0)
Mn(6) 5.805e-35
MnO4-2 5.805e-35 2.791e-35 -34.236 -34.554 -0.318 (0)
Mn(7) 8.518e-38
MnO4- 8.518e-38 6.946e-38 -37.070 -37.158 -0.089 (0)
Na 1.010e-03
Na+ 1.002e-03 8.326e-04 -2.999 -3.080 -0.081 (0)
NaSO4- 7.958e-06 6.651e-06 -5.099 -5.177 -0.078 (0)
NaHPO4- 4.443e-09 3.713e-09 -8.352 -8.430 -0.078 (0)
Ni 1.195e-06
Ni+2 1.014e-06 4.781e-07 -5.994 -6.321 -0.327 (0)
NiSO4 1.471e-07 1.486e-07 -6.832 -6.828 0.004 (0)
NiCl+ 2.741e-08 2.272e-08 -7.562 -7.644 -0.082 (0)
NiOH+ 4.794e-09 3.973e-09 -8.319 -8.401 -0.082 (0)
NiCl2 1.545e-09 1.560e-09 -8.811 -8.807 0.004 (0)
Ni(OH)2 1.715e-10 1.733e-10 -9.766 -9.761 0.004 (0)
Ni(SO4)2-2 2.698e-11 1.272e-11 -10.569 -10.896 -0.327 (0)
Ni(OH)3- 1.259e-13 1.043e-13 -12.900 -12.982 -0.082 (0)
O(0) 2.857e-28
O2 1.428e-28 1.443e-28 -27.845 -27.841 0.004 (0)
P 1.223e-05
CaHPO4 5.043e-06 5.094e-06 -5.297 -5.293 0.004 (0)
HPO4-2 4.757e-06 2.287e-06 -5.323 -5.641 -0.318 (0)
CaPO4- 8.689e-07 7.262e-07 -6.061 -6.139 -0.078 (0)
H2PO4- 7.315e-07 6.114e-07 -6.136 -6.214 -0.078 (0)
MgHPO4 5.818e-07 5.877e-07 -6.235 -6.231 0.004 (0)
MgPO4- 1.000e-07 8.359e-08 -7.000 -7.078 -0.078 (0)
CaH2PO4+ 7.603e-08 6.354e-08 -7.119 -7.197 -0.078 (0)
KHPO4- 6.173e-08 5.159e-08 -7.210 -7.287 -0.078 (0)
MgH2PO4+ 8.262e-09 6.905e-09 -8.083 -8.161 -0.078 (0)
NaHPO4- 4.443e-09 3.713e-09 -8.352 -8.430 -0.078 (0)
PO4-3 3.227e-10 6.213e-11 -9.491 -10.207 -0.716 (0)
FeHPO4 6.047e-14 6.108e-14 -13.218 -13.214 0.004 (0)
FeH2PO4+ 2.459e-15 2.055e-15 -14.609 -14.687 -0.078 (0)
FeHPO4+ 2.841e-18 2.376e-18 -17.547 -17.624 -0.078 (0)
FeH2PO4+2 1.302e-18 6.352e-19 -17.885 -18.197 -0.312 (0)
Pb 1.526e-07
Pb+2 5.993e-08 2.826e-08 -7.222 -7.549 -0.327 (0)
PbOH+ 4.003e-08 3.317e-08 -7.398 -7.479 -0.082 (0)
PbCl+ 2.568e-08 2.128e-08 -7.590 -7.672 -0.082 (0)
PbSO4 2.507e-08 2.533e-08 -7.601 -7.596 0.004 (0)
Pb(OH)2 7.690e-10 7.769e-10 -9.114 -9.110 0.004 (0)
PbCl2 6.316e-10 6.380e-10 -9.200 -9.195 0.004 (0)
Pb(SO4)2-2 4.494e-10 2.119e-10 -9.347 -9.674 -0.327 (0)
PbCl3- 1.157e-11 9.586e-12 -10.937 -11.018 -0.082 (0)
Pb(OH)3- 6.480e-13 5.370e-13 -12.188 -12.270 -0.082 (0)
PbCl4-2 1.841e-13 8.680e-14 -12.735 -13.062 -0.327 (0)
Pb2OH+3 1.139e-13 2.098e-14 -12.943 -13.678 -0.735 (0)
Pb3(OH)4+2 8.286e-16 3.907e-16 -15.082 -15.408 -0.327 (0)
Pb(OH)4-2 1.571e-16 7.406e-17 -15.804 -16.130 -0.327 (0)
S(6) 4.905e-03
SO4-2 3.329e-03 1.594e-03 -2.478 -2.798 -0.320 (0)
CaSO4 1.279e-03 1.292e-03 -2.893 -2.889 0.004 (0)
KSO4- 1.550e-04 1.296e-04 -3.810 -3.888 -0.078 (0)
MgSO4 1.282e-04 1.295e-04 -3.892 -3.888 0.004 (0)
NaSO4- 7.958e-06 6.651e-06 -5.099 -5.177 -0.078 (0)
SrSO4 3.937e-06 3.977e-06 -5.405 -5.400 0.004 (0)
MnSO4 9.449e-07 9.545e-07 -6.025 -6.020 0.004 (0)
BaSO4 5.330e-07 5.384e-07 -6.273 -6.269 0.004 (0)
ZnSO4 4.109e-07 4.151e-07 -6.386 -6.382 0.004 (0)
NiSO4 1.471e-07 1.486e-07 -6.832 -6.828 0.004 (0)
PbSO4 2.507e-08 2.533e-08 -7.601 -7.596 0.004 (0)
CdSO4 1.539e-08 1.555e-08 -7.813 -7.808 0.004 (0)
Zn(SO4)2-2 1.141e-08 5.378e-09 -7.943 -8.269 -0.327 (0)
HSO4- 3.103e-09 2.572e-09 -8.508 -8.590 -0.082 (0)
CuSO4 7.040e-10 7.112e-10 -9.152 -9.148 0.004 (0)
Cd(SO4)2-2 5.764e-10 2.718e-10 -9.239 -9.566 -0.327 (0)
Pb(SO4)2-2 4.494e-10 2.119e-10 -9.347 -9.674 -0.327 (0)
CaHSO4+ 1.516e-10 1.256e-10 -9.819 -9.901 -0.082 (0)
Ni(SO4)2-2 2.698e-11 1.272e-11 -10.569 -10.896 -0.327 (0)
FeSO4 1.882e-12 1.901e-12 -11.725 -11.721 0.004 (0)
AlSO4+ 9.880e-14 8.188e-14 -13.005 -13.087 -0.082 (0)
Al(SO4)2- 4.980e-15 4.127e-15 -14.303 -14.384 -0.082 (0)
FeSO4+ 8.102e-17 6.747e-17 -16.091 -16.171 -0.080 (0)
Fe(SO4)2- 2.839e-18 2.353e-18 -17.547 -17.628 -0.082 (0)
FeHSO4+ 2.503e-19 2.074e-19 -18.601 -18.683 -0.082 (0)
AlHSO4+2 2.556e-22 1.205e-22 -21.593 -21.919 -0.327 (0)
FeHSO4+2 6.359e-24 2.998e-24 -23.197 -23.523 -0.327 (0)
Se(-2) 0.000e+00
HSe- 0.000e+00 0.000e+00 -59.440 -59.522 -0.082 (0)
H2Se 0.000e+00 0.000e+00 -63.507 -63.502 0.004 (0)
Se(4) 1.071e-06
HSeO3- 8.023e-07 6.648e-07 -6.096 -6.177 -0.082 (0)
SeO3-2 2.687e-07 1.267e-07 -6.571 -6.897 -0.327 (0)
H2SeO3 6.142e-12 6.205e-12 -11.212 -11.207 0.004 (0)
Se(6) 1.963e-08
SeO4-2 1.963e-08 9.254e-09 -7.707 -8.034 -0.327 (0)
HSeO4- 8.471e-15 7.020e-15 -14.072 -14.154 -0.082 (0)
Si 1.018e-04
H4SiO4 1.007e-04 1.017e-04 -3.997 -3.993 0.004 (0)
H3SiO4- 1.096e-06 9.039e-07 -5.960 -6.044 -0.084 (0)
H2SiO4-2 7.593e-12 3.705e-12 -11.120 -11.431 -0.312 (0)
Sr 2.997e-05
Sr+2 2.604e-05 1.280e-05 -4.584 -4.893 -0.309 (0)
SrSO4 3.937e-06 3.977e-06 -5.405 -5.400 0.004 (0)
SrOH+ 4.744e-11 3.951e-11 -10.324 -10.403 -0.080 (0)
Zn 2.901e-06
Zn+2 2.229e-06 1.111e-06 -5.652 -5.954 -0.303 (0)
ZnSO4 4.109e-07 4.151e-07 -6.386 -6.382 0.004 (0)
ZnOH+ 8.849e-08 7.332e-08 -7.053 -7.135 -0.082 (0)
ZnCl+ 6.859e-08 5.656e-08 -7.164 -7.248 -0.084 (0)
Zn(OH)2 5.017e-08 5.068e-08 -7.300 -7.295 0.004 (0)
ZnOHCl 4.147e-08 4.189e-08 -7.382 -7.378 0.004 (0)
Zn(SO4)2-2 1.141e-08 5.378e-09 -7.943 -8.269 -0.327 (0)
ZnCl2 1.109e-09 1.120e-09 -8.955 -8.951 0.004 (0)
ZnCl3- 2.884e-11 2.378e-11 -10.540 -10.624 -0.084 (0)
Zn(OH)3- 1.164e-11 9.648e-12 -10.934 -11.016 -0.082 (0)
ZnCl4-2 4.688e-13 2.254e-13 -12.329 -12.647 -0.318 (0)
Zn(OH)4-2 1.953e-16 9.206e-17 -15.709 -16.036 -0.327 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Adularia 1.33 -19.25 -20.57 KAlSi3O8
Al(OH)3(a) -1.25 9.55 10.80 Al(OH)3
AlAsO4:2H2O -8.77 -24.61 -15.84 AlAsO4:2H2O
Albite -2.39 -20.39 -18.00 NaAlSi3O8
AlumK -16.16 -21.33 -5.17 KAl(SO4)2:12H2O
Alunite -0.82 -2.22 -1.40 KAl3(SO4)2(OH)6
Analcime -3.70 -16.40 -12.70 NaAlSi2O6:H2O
Anglesite -2.56 -10.35 -7.79 PbSO4
Anhydrite -0.83 -5.19 -4.36 CaSO4
Annite -4.44 -90.09 -85.64 KFe3AlSi3O10(OH)2
Anorthite -1.33 -21.05 -19.71 CaAl2Si2O8
Antlerite -5.95 2.34 8.29 Cu3(OH)4SO4
Arsenolite -44.26 -45.64 -1.38 As2O3
As2O5(cr) -34.33 -26.10 8.23 As2O5
As_native -53.97 -66.50 -12.53 As
Atacamite -3.05 4.29 7.34 Cu2(OH)3Cl
Ba3(AsO4)2 9.96 -40.15 -50.11 Ba3(AsO4)2
Barite 1.00 -8.97 -9.97 BaSO4
Basaluminite -2.86 19.84 22.70 Al4(OH)10SO4
BaSeO3 -6.68 -13.07 -6.39 BaSeO3
Beidellite 1.89 -43.38 -45.27 (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2
Bianchite -6.99 -8.75 -1.76 ZnSO4:6H2O
Birnessite -4.39 39.21 43.60 MnO2
Bixbyite -1.12 -1.73 -0.61 Mn2O3
Boehmite 0.97 9.55 8.58 AlOOH
Brochantite -6.10 9.24 15.34 Cu4(OH)6SO4
Brucite -4.74 12.10 16.84 Mg(OH)2
Bukovskyite -10.04 -40.67 -30.63 Fe2(AsO4)(SO4)OH:9H2O
Bunsenite -3.21 9.24 12.45 NiO
Ca3(AsO4)2:4w -9.91 -28.82 -18.91 Ca3(AsO4)2:4H2O
CaSeO3 -3.69 -9.29 -5.60 CaSeO3
Cd(BO2)2 -8.36 1.48 9.84 Cd(BO2)2
Cd(gamma) -34.62 -21.03 13.59 Cd
Cd(OH)2 -5.56 8.09 13.65 Cd(OH)2
Cd(OH)2(a) -5.64 8.09 13.73 Cd(OH)2
Cd3(OH)2(SO4)2 -19.16 -12.45 6.71 Cd3(OH)2(SO4)2
Cd3(OH)4SO4 -16.65 5.91 22.56 Cd3(OH)4SO4
Cd3(PO4)2 -10.23 -42.83 -32.60 Cd3(PO4)2
Cd4(OH)6SO4 -14.40 14.00 28.40 Cd4(OH)6SO4
CdCl2 -10.24 -10.92 -0.68 CdCl2
CdCl2:2.5H2O -8.98 -10.92 -1.94 CdCl2:2.5H2O
CdCl2:H2O -9.21 -10.92 -1.71 CdCl2:H2O
CdMetal -34.52 -21.03 13.49 Cd
CdOHCl -4.93 -1.41 3.52 CdOHCl
CdSiO3 -4.96 4.10 9.06 CdSiO3
CdSO4 -10.17 -10.27 -0.10 CdSO4
CdSO4:2.7H2O -8.40 -10.27 -1.87 CdSO4:2.67H2O
CdSO4:H2O -8.61 -10.27 -1.66 CdSO4:H2O
Celestite -1.06 -7.69 -6.63 SrSO4
Chalcanthite -8.82 -11.46 -2.64 CuSO4:5H2O
Chalcedony -0.44 -3.99 -3.55 SiO2
Chlorite14A -0.76 67.62 68.38 Mg5Al2Si3O10(OH)8
Chlorite7A -4.13 67.62 71.75 Mg5Al2Si3O10(OH)8
Chrysotile -3.89 28.31 32.20 Mg3Si2O5(OH)4
Claudetite -44.30 -45.64 -1.34 As2O3
Clinoenstatite -3.23 8.11 11.34 MgSiO3
Clpyromorphite 14.34 -70.09 -84.43 Pb5(PO4)3Cl
Cotunnite -6.23 -11.00 -4.77 PbCl2
Cristobalite -0.40 -3.99 -3.59 SiO2
Cu(OH)2 -1.74 6.90 8.64 Cu(OH)2
Cu2SO4 -26.29 -28.24 -1.95 Cu2SO4
Cu3(AsO4)2:6w -12.50 -47.62 -35.12 Cu3(AsO4)2:6H2O
Cu3(PO4)2 -9.54 -46.39 -36.85 Cu3(PO4)2
Cu3(PO4)2:3H2O -11.28 -46.40 -35.12 Cu3(PO4)2:3H2O
CuMetal -10.74 -19.50 -8.76 Cu
CuOCuSO4 -16.09 -4.56 11.53 CuO:CuSO4
CupricFerrite 12.87 18.75 5.88 CuFe2O4
Cuprite -8.33 -9.88 -1.55 Cu2O
CuprousFerrite 9.91 0.99 -8.92 CuFeO2
CuSO4 -14.47 -11.46 3.01 CuSO4
Diaspore 2.67 9.55 6.88 AlOOH
Diopside -2.61 17.28 19.89 CaMgSi2O6
Dioptase -3.59 2.91 6.50 CuSiO3:H2O
Epsomite -4.12 -6.26 -2.14 MgSO4:7H2O
Fe(OH)2.7Cl.3 6.11 3.07 -3.04 Fe(OH)2.7Cl0.3
Fe(OH)3(a) 1.03 5.93 4.89 Fe(OH)3
Fe2(SeO3)3 -20.09 -55.52 -35.43 Fe2(SeO3)3
Fe3(OH)8 -3.99 16.24 20.22 Fe3(OH)8
FeSe2 -82.52 -101.10 -18.58 FeSe2
Forsterite -8.10 20.21 28.31 Mg2SiO4
Gibbsite 1.44 9.55 8.11 Al(OH)3
Goethite 6.93 5.93 -1.00 FeOOH
Goslarite -6.79 -8.75 -1.96 ZnSO4:7H2O
Greenalite -15.64 5.17 20.81 Fe3Si2O5(OH)4
Gypsum -0.61 -5.19 -4.58 CaSO4:2H2O
H2(g) -29.12 -32.27 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -6.38 -4.80 1.58 NaCl
Halloysite -1.38 11.12 12.50 Al2Si2O5(OH)4
Hausmannite -1.65 59.38 61.03 Mn3O4
Hematite 15.86 11.85 -4.01 Fe2O3
Hinsdalite -12.74 -15.24 -2.50 PbAl3PO4SO4(OH)6
Hxypyromorphite 2.21 -60.58 -62.79 Pb5(PO4)3OH
Hydroxyapatite 5.66 2.24 -3.42 Ca5(PO4)3OH
Hydroxymimetite -0.28 -76.42 -76.14 Pb5(AsO4)3(OH)
Illite 2.66 -37.61 -40.27 K0.6Mg0.25Al2.3Si3.5O10(OH)2
Jarosite(ss) -4.47 -14.30 -9.83 (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6
Jarosite-K -3.88 -13.09 -9.21 KFe3(SO4)2(OH)6
Jarosite-Na -8.96 -14.24 -5.28 NaFe3(SO4)2(OH)6
JarositeH -13.55 -18.94 -5.39 (H3O)Fe3(SO4)2(OH)6
Johnbaumite -10.52 -50.64 -40.12 Ca5(AsO4)3OH
Jurbanite -5.58 -8.81 -3.23 AlOHSO4
Kankite -4.31 -28.23 -23.92 FeAsO4:3.5H2O
Kaolinite 3.68 11.12 7.43 Al2Si2O5(OH)4
Kmica 9.81 22.52 12.70 KAl3Si3O10(OH)2
Langite -7.55 9.24 16.79 Cu4(OH)6SO4:H2O
Larnakite -2.06 -2.34 -0.28 PbO:PbSO4
Laumontite 1.93 -29.03 -30.96 CaAl2Si4O12:4H2O
Laurionite -2.12 -1.49 0.62 PbOHCl
Leonhardite 11.70 -58.06 -69.76 Ca2Al4Si8O24:7H2O
Litharge -4.71 8.01 12.72 PbO
Magadiite -8.94 -23.24 -14.30 NaSi7O13(OH)3:3H2O
Maghemite 5.47 11.85 6.39 Fe2O3
Magnetite 12.50 16.24 3.74 Fe3O4
Manganite -0.69 24.65 25.34 MnOOH
Massicot -4.90 8.01 12.91 PbO
Melanothallite -15.84 -12.11 3.73 CuCl2
Melanterite -11.76 -13.97 -2.21 FeSO4:7H2O
Mimetite 4.42 -71.93 -76.35 Pb5(AsO4)3Cl
Minium -20.54 53.15 73.69 Pb3O4
Mirabilite -7.85 -8.96 -1.11 Na2SO4:10H2O
Mn2(SO4)3 -51.09 -56.80 -5.71 Mn2(SO4)3
Mn3(AsO4)2:8H2O -9.35 -38.06 -28.71 Mn3(AsO4)2:8H2O
Mn3(PO4)2 -13.00 -36.83 -23.83 Mn3(PO4)2
MnCl2:4H2O -11.63 -8.92 2.71 MnCl2:4H2O
MnHPO4 1.83 -11.11 -12.95 MnHPO4
MnSO4 -10.94 -8.27 2.67 MnSO4
Monteponite -5.68 8.09 13.77 CdO
Montmorillonite-Aberdeen 4.04 -25.65 -29.69 (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2
Montmorillonite-BelleFourche 4.51 -30.40 -34.91 (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2
Montmorillonite-Ca 1.99 -43.04 -45.03 Ca0.165Al2.33Si3.67O10(OH)2
Morenosite -6.76 -9.12 -2.36 NiSO4:7H2O
Nantokite -7.68 -14.44 -6.76 CuCl
Ni(OH)2 -1.56 9.24 10.80 Ni(OH)2
Ni2SiO4 -0.05 14.49 14.54 Ni2SiO4
Ni3(AsO4)2:8H2O -15.09 -40.60 -25.51 Ni3(AsO4)2:8H2O
Ni3(PO4)2 -8.07 -39.37 -31.30 Ni3(PO4)2
Ni4(OH)6SO4 -13.40 18.60 32.00 Ni4(OH)6SO4
Nsutite -3.36 39.21 42.56 MnO2
O2(g) -24.95 -27.84 -2.89 O2
Parascorodite -2.79 -28.23 -25.44 FeAsO4:2H2O
Pb(BO2)2 -6.20 1.41 7.61 Pb(BO2)2
Pb(OH)2 -0.14 8.01 8.15 Pb(OH)2
Pb2(OH)3Cl -2.28 6.52 8.79 Pb2(OH)3Cl
Pb2O(OH)2 -10.18 16.02 26.20 PbO:Pb(OH)2
Pb2O3 -15.90 45.14 61.04 Pb2O3
Pb2SiO4 -7.73 12.03 19.76 Pb2SiO4
Pb3(AsO4)2 -8.88 -44.29 -35.40 Pb3(AsO4)2
Pb3(PO4)2 1.30 -18.37 -19.67 Pb3(PO4)2
Pb3O2SO4 -4.72 5.68 10.40 PbSO4:2PbO
Pb4(OH)6SO4 -7.42 13.68 21.10 Pb4(OH)6SO4
Pb4O3SO4 -8.41 13.69 22.10 PbSO4:3PbO
PbHPO4 -1.73 -13.19 -11.46 PbHPO4
PbMetal -25.38 -21.11 4.27 Pb
PbO:0.3H2O -4.97 8.01 12.98 PbO:0.33H2O
PbSiO3 -3.30 4.02 7.32 PbSiO3
Phillipsite 0.05 -19.82 -19.87 Na0.5K0.5AlSi3O8:H2O
Phlogopite -3.58 39.72 43.30 KMg3AlSi3O10(OH)2
Plattnerite -12.17 37.13 49.30 PbO2
Plumbogummite 2.36 -30.43 -32.79 PbAl3(PO4)2(OH)5:H2O
Portlandite -9.63 13.17 22.80 Ca(OH)2
Prehnite -0.17 -11.87 -11.70 Ca2Al2Si3O10(OH)2
Pyrochroite -5.11 10.09 15.20 Mn(OH)2
Pyrolusite -2.17 39.21 41.38 MnO
Logged
dlparkhurst
Top Contributor
Posts: 1270
Re: Precipitation of Symplesite Fe3(AsO4)2:8H2O and Mimetite Pb5(AsO4)3Cl
«
Reply #3 on:
December 01, 2016, 12:21:06 AM »
If you put in amounts of minerals in EQUILIBRIUM_PHASES, then PHREEQC will find the stable phase assemblage, which means that all of some minerals may dissolve to allow precipitation of others. It is not a good representation of the processes in your relatively short-term experiment. The pH and pe are the result of the reactions.
You should start with the major ions (in solution and in the minerals) if you want to do inverse modeling. I may have misled you, but inverse modeling really only works when the stoichiometry of the reactants is well known. For elements that are trace constituents in minerals, the stoichiometry is usually not well known, and inverse modeling is difficult.
I am not sure what you can do. The analyses you have lead to the saturation indices in the sampled water. That information is useful in that it identifies minerals that could dissolve and ones that could precipitate. You will have to decide how you want to proceed after that. You could use REACTION to dissolve one of the minerals and let the supersaturated minerals precipitate. I still think it is worthwhile to try to explain the majors with an inverse model.
Logged
RFragoso
Contributor
Posts: 3
Re: Precipitation of Symplesite Fe3(AsO4)2:8H2O and Mimetite Pb5(AsO4)3Cl
«
Reply #4 on:
December 01, 2016, 01:26:42 AM »
Dear David Parkhurst,
Thanks for all the input and advise. I will dig a little more in inverse modelling and talk to my peers to discuss further steps.
Kind regards,
El Fragoso
Logged
Print
Pages: [
1
]
Go Up
« previous
next »
PhreeqcUsers Discussion Forum
»
Solubility
»
Dissolution/precipitation
»
Precipitation of Symplesite Fe3(AsO4)2:8H2O and Mimetite Pb5(AsO4)3Cl