Open rkingsbury opened 2 years ago
Hi Ryan,
PhreeqPython works by adding new api hooks into the IPHREEQC module (VIPhreeqc). I'll see if I can update VIPhreeqc to support retrieving the species diffusion coefficients.
Thank you so much! I'd be happy to take a stab at it myself, but I will need some guidance as I'm not very familiar with the IPHREEQC source code (or C in general).
On Fri, May 27, 2022 at 1:40 AM Abel Heinsbroek @.***> wrote:
Hi Ryan,
PhreeqPython works by adding new api hooks into the IPHREEQC module (VIPhreeqc). I'll see if I can update VIPhreeqc to support retrieving the species diffusion coefficients.
— Reply to this email directly, view it on GitHub https://github.com/Vitens/phreeqpython/issues/18#issuecomment-1139407163, or unsubscribe https://github.com/notifications/unsubscribe-auth/AAOR7V5C3WSWU74PZDLUBVLVMCC6TANCNFSM5WSTNRIA . You are receiving this because you authored the thread.Message ID: @.***>
Hi Ryan,
I've added the functionality to VIPHREEQC, but am having some issues interpreting whether the program returns the correct values. Could you provide me with a test solution and expected results?
Thanks!
@AbelHeinsbroek thank you very much for your attention this; I'm sorry for my slow reply.
The following PHREEQC input defines a 0.1m NaCl solution and prints the diffusion coefficients of Na+ and Cl-. The values I obtain are 1.33e-9 for Na+ and 2.03 e-9 for Cl-.
SOLUTION 1
temp 25
pH 7
pe 4
redox pe
units mol/kgw
density 1
Na 0.1
Cl 0.1
-water 1 # kg
USER_PRINT
-start
10 PRINT "D_Cl: ", DIFF_C("Cl-")
20 PRINT "D_Na: ", DIFF_C("Na+")
-end
My test branch seems to work ok then, thanks for the example! I'll need some time to compile new binaries of VIPhreeqc for linux and windows, before I can push a new version of PhreeqC.
If you by any chance use MacOS you can already try the diffusion
branch of PhreeqPython.
Outstanding, thank you! I do in fact use MacOS (for one of my systems anyway), so I'll give it a try.
Hello, is it possible to use the
phreeqpython
interface to retrieve the species diffusion coefficients (or mobilities) used in the specific conductance calculation? I have tried a bit with, e.g.,solution.pp.ip.get_selected_output_XXX()
methods but have not been able to understand their call signatures. Thank you.