Can anyone help me check the code of my simulation process,plz!

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Xavier.Qiu:
Hello, I want to do researches related to the simulation of groundwater nuclide species distribution, such as the element Tc,and I have the component list

--- Code: ---component:mg/L
| Na+ :1036 | Cl- :1193 | SO42- :941.1 |
| NH4+ :0.12 | Mn2+ :0.022 | F- :2.2 |
| Ca2+ :183.0 | Li+ :0.0112 | Br- :0.0001 |
| K+ :15.95 | Sr2+ :0.715 | NO3- :32.60 |
| Mg2+ :50.40 | Al3+ :0.06 | Si4+ :4.22 |
| Fe2+ :0.033 | HCO3- :130.9 |
Tc(total) :1*10^(-6)mol/L
--- End code ---
I am sorry that I can't upload the attachement of the image of component list because the forum says there are some errors.
and the pH of the solution is from 5 to 12. And the relation between pH and pe in the solution is pe = 8.957 − 0.99pH.But the datas that I get is very different from the reference paper. I really need your help, thanks!
And these are the code in my program phreeqc:

--- Code: ---SELECTED_OUTPUT 3
-file Tc.csv
-high_precision false
-reset false
-solution true
-pH true
-pe true
-molalities TcO(OH)2 TcOOH+ TcO+2 HTcO4-
TcO4- TcO4-2 (TcO(OH)2)2
-inverse_modeling false

SOLUTION 1
temp 25
pH 5
pe 3.957
redox pe
units mg/l
density 1
Al 0.06
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

SOLUTION 2
temp 25
pH 5.5
pe 3.457
redox pe
units mg/l
density 1
Al 0.06
Am 1e-006
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

SOLUTION 3
temp 25
pH 6
pe 2.957
redox pe
units mg/l
density 1
Al 0.06
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

SOLUTION 4
temp 25
pH 6.5
pe 2.457
redox pe
units mg/l
density 1
Al 0.06
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

SOLUTION 5
temp 25
pH 7
pe 1.957
redox pe
units mg/l
density 1
Al 0.06
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

SOLUTION 6
temp 25
pH 7.5
pe 1.457
redox pe
units mg/l
density 1
Al 0.06
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

SOLUTION 7
temp 25
pH 8
pe 0.957
redox pe
units mg/l
density 1
Al 0.06
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

SOLUTION 8
temp 25
pH 8.5
pe 0.457
redox pe
units mg/l
density 1
Al 0.06
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

SOLUTION 9
temp 25
pH 9
pe -0.043
redox pe
units mg/l
density 1
Al 0.06
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

SOLUTION 10
temp 25
pH 9.5
pe -0.543
redox pe
units mg/l
density 1
Al 0.06
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

SOLUTION 11
temp 25
pH 10
pe -1.043
redox pe
units mg/l
density 1
Al 0.06
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

SOLUTION 12
temp 25
pH 10.5
pe -1.543
redox pe
units mg/l
density 1
Al 0.06
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

SOLUTION 13
temp 25
pH 11
pe -2.043
redox pe
units mg/l
density 1
Al 0.06
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

SOLUTION 14
temp 25
pH 11.5
pe -2.543
redox pe
units mg/l
density 1
Al 0.06
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

SOLUTION 15
temp 25
pH 12
pe -3.043
redox pe
units mg/l
density 1
Al 0.06
Br(-1) 0.0001
C(4) 130.9
Ca 183
Cl(-1) 1193 charge
F 2.2
Fe(2) 0.033
K 15.95
Li 0.0112
Mg 50.4
Mn(2) 0.022
N(5) 32.6
Na 1036
S(6) 941.1
Tc 1e-006 Mol/l
Si 4.22
Sr 0.715
-water 1 # kg

--- End code ---

dlparkhurst:
I don't see anything wrong with your code. You do not say what is inconsistent with the reference paper--saturation indices.

I have questions about how the pH varies between 5 and 12. Is it a closed system to CO2? Are acid and base added? You are charge balancing with Cl-, so you are effectively adding and removing HCl from solution in a closed system to obtain the range of pH.

pe is not going to affect any element except Tc, which appears to be in the +7 state in all cases anyway.

The choice of database could make a difference. Neither llnl.dat nor sit.dat have any aqueous species for Tc(7) other than TcO4-. Perhaps the reference paper had a more complete aqueous model, or different definitions of Tc minerals.

Xavier.Qiu:
Thank you for your helpful reply, can I ask another question: how can we get the solubility of an element, for example, I know the initial concentration of element U, and I want to get the solubility of element U with the changement of pH. But I find that the key word EQUILIBRIUM_PHASES are for definite material, it means that I must get the solubility of every species of material to get the total solubility of the element?Thank you for your patient explanation again!

dlparkhurst:
Yes, you must know the equilibrium constants for the relevant uranium minerals.

Several databases have equilibrium constants for a number of uranium minerals. One approach is to look at the saturation indices for uranium minerals under the various pH conditions. Minerals with positive SI could precipitate. You can begin to assemble the set of minerals that might precipitate and include them in EQUILIBRIUM_PHASES.

You could also just include all uranium minerals in EQUILBRIUM_PHASES and PHREEQC should determine the most stable phases. Note that the solubility of other non-uranium minerals will also affect the solution composition and the solubility of uranium minerals.

Xavier.Qiu:
I sincerely thank you, Mr.dlparkhurst!

And could I ask you another question? To calculate the solubility, I think I should know the logIAP at first, so how can I export the logIAP in the keyword Saturation Indice, or are there any other ways to get the solubility?

Thank you again!

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