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Converting from molality (mol/kgw) to mg/l for high solubility minerals

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GeeqC:
Thanks for the helpful comments. The user punch was successful. For Molarity I assume it should say "TOTMOL/soln_vol" (?)

Now, there is one issue that I did not mention yet: for the reaction-transport model I would also need the molar concentrations of the carbonate species. However, I cannot find any output option for the molarity of a species, neither in "selected output" nor in "user punch".

dlparkhurst:
Molarity of HCO3- is MOL("HCO3-") * TOT("water") / SOLN_VOL

Not sure what you are doing with your transport model, but, unless you are doing multicomponent diffusion, it is only necessary to transport H, O, charge, and each element.

GeeqC:
Yes, this works! The molarities of partially dissociated species (e.g. CO3-2, HCO3-, CO2) are needed, because these species have different diffusion coefficients and are calculated separately in the reaction-transport model.

dlparkhurst:
Still think you should take a look at PhreeqcRM. It does all of these conversions, and there is an option to get all aqueous species to allow for multicomponent diffusion. In addition, there is built-in parallelization. Much simpler than writing it all with IPhreeqc.

GeeqC:
Thanks for the advice. I will consider PhreeqcRM for further modelling.

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