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Home Page: https://mvdh.xyz/pytzer
License: GNU General Public License v3.0
The Pitzer model for chemical activities and equilibria in aqueous solutions in Python
Home Page: https://mvdh.xyz/pytzer
License: GNU General Public License v3.0
First, need to decide if this is actually desired behaviour!
Either way, would be useful to also have a function that examines the dict field names, instead of/as well as function names (and compares the two?)
WM13 declare in their Table A3 that P91 provide temperature derivatives of HMW84's coefficients for Ca-HSO4, but I cannot find them in P91.
Suggested models:
Archer (1992) for NaCl
Archer (1999), Zezin and Driesner (2017) for KCl
Moller 1988, Greenberg & Moller 1989 models
To accept whatever Gibbs energy function as an input
It is not only a useful tool, but also the best guide to learn Pitzer's model for me.
Create a check_order method to make sure all entries in a cfdict obey the conventions on ion order. In order of preference, they are:
e.g. HMW84, SP78
Just take the default cflib (i.e. Seawater) if it's not specified
It's the default, and parts of the documentation refer to it, but it is not itself documented yet
Need to decide on units too. dbar for consistency with oceanographic measurements?
Currently returns NaN
They are not needed in an excess-Gibbs-energy-only model
Also, set up the Harvie JP function to be the derivative of the corresponding J with autograd, instead of using scipy numerical derivative
Can it be auto-generated from the functions within? - should be possible, add a get_ions method
Also, auto-update the ions list when add_zeros is run
Document the changes made in adding neutral species
Add a new method for cfdicts that prints out (to file) a list of all of the coefficients in a given cfdict, evaluated at a given input temperature.
Should just need adding to the Gex_nRT function, and everything else flows through automatically
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