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Accounting for dissolution of pre-equilibrated SURFACE
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Topic: Accounting for dissolution of pre-equilibrated SURFACE (Read 2160 times)
bschroth
Frequent Contributor
Posts: 20
Accounting for dissolution of pre-equilibrated SURFACE
«
on:
14/09/18 22:03 »
Hello:
I have a Fe(OH)3 surface that I establish in equilibrium with a starting water sample – I use the following block to do this:
SURFACE 1
-equil solution 1
Hfo_wOH 0.0012 600 0.65
SAVE SURFACE 1
In the next step of the simulation, this water mixes with another water, and results in partial dissolution of the Fe(OH)3, as defined in EQUILIBRIUM_PHASES of that next step. How can I account for that loss of Fe(OH)3 in the surface calculations? In this case, SURFACE 1 is initially not linked to Fe(OH)3 in the first step, but my attempt to link it in the second step with the statements
USE SURFACE 1
SURFACE 1
Hfo_wOH Fe(OH)3 equilibrium_phase 0.2 6.4e4
results in the intial SURFACE 1 being erased and replaced with the surface linked to Fe(OH)3, which was not pre-equilibrated with the solution.
Thanks for looking
Brian
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dlparkhurst
Global Moderator
Posts: 4036
Re: Accounting for dissolution of pre-equilibrated SURFACE
«
Reply #1 on:
18/09/18 02:35 »
EQUILIBRIUM_PHASES 1
Fe(OH)3 0 0.0060
END
SURFACE 1
-equil solution 1
Hfo_wOH Fe(OH)3 equilibrium_phase 0.2 6.4e4
END
USE solution 2
USE surface 1
USE equilibrium_phases 1
END
END
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Accounting for dissolution of pre-equilibrated SURFACE