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Author Topic: Solution_spread and reactions  (Read 919 times)

GeeqC

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  • Posts: 62
Solution_spread and reactions
« on: May 28, 2019, 05:37:33 PM »
Dear All,

For some time I am trying to figure out how to equilibrate an equilibrium phase or a gas phase with a set of solutions in a solution spread. The problem is that always only the reaction with the first solution is calculated.

Is there a way to calculate the reaction step for all solutions in the solution spread? And can the results be compiled in a single selected output file?

Best wishes,
GeeqC
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dlparkhurst

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  • Posts: 2736
Re: Solution_spread and reactions
« Reply #1 on: May 28, 2019, 06:25:58 PM »
This will do it. RUN_CELLS automatically saves solutions and reactants under the same user number.

Code: [Select]
SOLUTION_SPREAD
 Number pH
      2   7
      3   7
END
EQUILIBRIUM_PHASES 2-3
Calcite 0 10
END
RUN_CELLS
    -cells 2-3
END
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GeeqC

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  • Posts: 62
Re: Solution_spread and reactions
« Reply #2 on: May 28, 2019, 09:57:16 PM »
Thanks very much!
It works. Apparently, SELECTED_OUTPUT follows directly below the RUN_CELLS block.

Best wishes,
GeeqC
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dlparkhurst

  • Top Contributor
  • Posts: 2736
Re: Solution_spread and reactions
« Reply #3 on: May 28, 2019, 11:31:31 PM »
SELECTED_OUTPUT can be before or after RUN_CELLS; keyword data blocks may be in any order between END statements.

You could also have

END
SELECTED_OUTPUT
...
END
RUN_CELLS
...
END
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