A library for thermodynamic modeling with the Pitzer model and its application in quantification of fluid inclusion data.
Project description
PyPitzer
authors: Yiping Liu, Thomas Wagner, Tobias Fußwinkel
Introduction
This package is for low-temperature themodynamic modeling with the accurate Pitzer model and its application in quantification fluid inclsuion data and calculation of uncertainties propagated in this modeling / quantification process.
To quantify fluid inclusion data, you the following necessary data:
- measure microthemometry
- accurate last solid phase (e.g. NaCl·H2O)
- melting temperatre of this last phase (Tm)
- element/Na ratios from LA-ICP-MS analysis
- note the elemental/Na refers to molar ratios, some conversion may be needed.
Installation
preparing...
Example
After installation. Here is an example:
# import the FluidPitzer class
from Pitzer.models import FluidPitzer
# aqueous species determined in LA-ICP-MS analysis
species = {
'Na+': 1, # always be 1 if Na is the internal standard
'K+': 2, # K/Na = 2
}
# create a fluid object with information from microthemometric and LA-ICP-MS data
fluid = FluidPitzer(
# the initial guess
x0=(3, 3),
# species defined before
species=species,
# the last melting solid
solids=['KCl'],
# melting temperature of the last solid, °C
t = 25,
)
result = fluid.optimize()
print(result)
the output will be:
# Na Cl
1.84525981, 5.53577942
in molality.
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