Solution_spread and reactions

[GeeqC]

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

[dlparkhurst]

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


[GeeqC]

Thanks very much!
It works. Apparently, SELECTED_OUTPUT follows directly below the RUN_CELLS block.

Best wishes,
GeeqC

[dlparkhurst]

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

[GeeqC]

... I am using this scheme for a while now, and it works fine.

Now I would like to modify it as follows:
So far, each reaction step is run for every solution in the spread. Now, each reaction should only be run for one solution:

Reaction 1 --> Solution 1
Reaction 2 --> Solution 2

For example, the solution spread contains ten solutions, measured from different depths. Therfore, a different temperature and pressure should be applied to each of them.

Best wishes,
GeeqC

[dlparkhurst]

Code: [Select]

END
USE solution 1
REACTION 1
...
END
USE solution 2
REACTION 2
...
END


[GeeqC]

It works!

But where should I place the SELECTED OUTPUT, so that all calculated solutions will appear in the output?

The same for the USER PUNCH?

[dlparkhurst]

Before the END of the first calculation that you want in the selected-output. The SELECTED_OUPUT definition will apply to the first calculation where it is defined and in each subsequent calculation until it is inactivated or redefined.

[GeeqC]

Yes it worked, thanks!