From my side as well
I do not understand very much this implementation.... in fact can be dangerous... as pe is totally connected with the pH and this implementation can give very unrealistic results.... (from the chemical point of view). In fact the pe can be easily fixed in the chemical database by using a "dummy" (this is frequently done and well know by geochemist ;-))
Thanks Dima for your fast actions
I agree with Christoph :-)
@joergbuchwald ok, as discussed we will do it separetely
@joergbuchwald do you want I take care of the chemistry part in this MR? The chemistry is a bit more complex as OGS is coupled with a third party library and the units "should match".
Everything OK from my side as well (I also had a look to the benchmark)
I can have a look to the equations
There is a misspelling: "the interpolation"... instead of "intepolation" in the WARN
working
@garibay-j and myself can not review the code structure quality. We will wait till somebody of the OGS core group will do that after holidays. Instead we can check the examples (see my previous comments)
Compared to exactly what?
Thanks @OlafKolditz. A bit more of explanation of what we are comparing would help. What we are exactly comparing? U(6), Ca2+? why the Ca2+ is here? and why in the other graphs we have Na+?
why at t = 46000 we always have constants profile? why the concentration of C(4) keeps almost constant?
What means hzdr.dat? if this is a external database we should make reference to it.
If we only have sorption-diffusion at constant temperature. The profile for U(VI) looks quite strange to me.
I see something is failing... but unfortunately I can not help with this :-(
@renchao-lu maybe something like this?: An optional input to provide a multi-dimensional lookup table for substituting expensive chemical calculations with a external solver/third party library"
One comment to this merge request: in all the places written "ionic diffusion" should be changed to "molecular diffusion". Ionic diffusion is only for "charged aqueous species"....
OK, I need to think about this.. it will be nice that the computed -water (mass of water) is shown in the OGS simulations, then we know if this is changing (mass of water is being calculated by the chemical solver in each "batch model" of the chemical speciation).
I have one question here... how -water (mandatory information for phreeqc) is computed in OGS? pe is correlated with -water and pH
I think example 14 of the phreeqc manual can be a good example. Definitely, this is not urgent.