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Topic: Convergence problem (Read 3000 times)
PabloCM
Contributor
Posts: 2
Convergence problem
«
on:
11/08/15 14:12 »
Hi,
I was trying to graph the solubility of Fe2(SO4)3 as a function of pH using the database llnl.dat, but I came across many convergence errors with my input file.
Any help is welcomed.
Thanks!
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dlparkhurst
Global Moderator
Posts: 4062
Re: Convergence problem
«
Reply #1 on:
11/08/15 16:31 »
Your mineral is too soluble for the aqueous model. The ion-association models (like llnl.dat) are not adequate for the high concentrations that are generated. Here is a calculation that goes up to 10 molal, the pH goes down to about 0.2 because of Fe-OH complexing, and the mineral is still 6 orders of magnitude undersaturated.
SOLUTION 1
-temp 15
-pe 10
#-water .1
-pH 8
O(0) 1 O2(g) -0.7
INCREMENTAL_REACTIONS
REACTION
Fe2(SO4)3 1
10 in 10 steps
USER_GRAPH 1
-headings pH x
10 graph_x -act("H+")
20 graph_y LOG10(tot("Fe"))
END
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PabloCM
Contributor
Posts: 2
Re: Convergence problem
«
Reply #2 on:
13/08/15 12:05 »
Thank you very much for your reply.
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