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SELECTED_OUTPUT for equilibrium phase assemblages?

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soiled_myself:
Hello,

I am using PHREEQC version 2.18.00 with database minteq.v4

I am working with 90 solutions, my goal is to find the equilibrium assemblage of certain solids and present the results as a percentage. The script for my output is similar to the following (I have replaced a few elements because they are specific to my application):


--- Code: ---PRINT
-reset true
-selected_out true

SELECTED_OUTPUT
-file Test_PHREEQC.csv
-selected_out true
-user_punch true
-high_precision true
-reset true
-simulation false
-state false
-solution true
-distance false
-time false
-step false
-ph true
-pe false
-reaction false
-temperature false
-alkalinity false
-ionic_strength false
-water false
-charge_balance false
-percent_error false
-totals Fe
-molalities Fe+2
-activities
-equilibrium_phases FePO4(s)
-saturation_indices
-gases
-solid_solutions
-inverse_modeling false

USER_PUNCH
-headings Fe+2 FePO4(s) totals
-start
REM percent divalent Fe
PUNCH 100*(MOL("Fe+2")/SYS("Fe"))
PUNCH 100*(EQUI("FePO4(s)")/SYS("Fe"))
PUNCH SYS("Fe")
-end

--- End code ---

I have a two-part question:

1) Why do the initial solution parameters print and is there a way to only print the equilibrium results in my file?

2) Is there a way to efficiently punch the percentage of my element in the final phase assemblage (FePO4(s)) for all of the 90 solutions? The solutions are not reacting with eachother, they are 90 separate simulations. The current script only gives me the original amount of FePO4(s) in equilibrium, not the final. I am trying to find the final amount.

Kind Regards,
soiled_myself

dlparkhurst:
I really don't want to interact too closely with you. So, at a distance, here are your answers.

(1) You can use -reset false with SELECTED_OUTPUT 1 to remove any default output. Alternatively, you can use SELECTED_OUTPUT n, where n is any number other than 1, and there will be no default fields in the selected-output file.

(2) You can use RUN_CELLS to do a series of reaction calculations with your solutions. You must define EQUILIBRIUM_PHASES data blocks that correspond to your 90 solutions' user id numbers. RUN_CELLS will react each solution with the corresponding EQUILIBRIUM_PHASES data block. RUN_CELLS; -cell n combines all reactants with user number n.


--- Code: ---SOLUTION 1
pH 7 charge
Fe(2)   1
P       1
O(0)    0.1
END
SOLUTION 2
pH 7 charge
Fe(2)   1
P       1
O(0)    0.2
END
EQUILIBRIUM_PHASES 1-2
Strengite 0 0
END
SELECTED_OUTPUT 1
-reset false
USER_PUNCH
-heading  %Fe(2) %Strengite
10 PUNCH 100 * TOT("Fe(2)") / SYS("Fe")
20 PUNCH 100 * EQUI("Strengite") / SYS("Fe")
END
RUN_CELLS
-cells 1-2
END

--- End code ---

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