mirror of https://github.com/ANL-CEEESA/LLEPE
You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
49 lines
1.8 KiB
49 lines
1.8 KiB
.. _quickstart:
|
|
|
|
***************
|
|
Getting Started
|
|
***************
|
|
|
|
Here is a quick example of how to fit an xml thermodynamic model to experimental data.
|
|
|
|
This code fits Nd standard enthalpy in the "twophase.xml" cantera file to the
|
|
experimental data in "Nd_exp_data.csv".
|
|
|
|
This code requires that you copy and paste the "elementz.xml" file in the llepe's data folder into
|
|
the Cantera's data folder located in your environments site-packages folder.
|
|
|
|
The code then produces a parity plot of the measured and predicted concentrations of Nd 3+ in the
|
|
aqueous phase.
|
|
|
|
.. code-block:: python
|
|
|
|
from llepe import LLEPE
|
|
opt_dict = {'Nd(H(A)2)3(org)_h0': {'upper_element_name': 'species',
|
|
'upper_attrib_name': 'name',
|
|
'upper_attrib_value': 'Nd(H(A)2)3(org)',
|
|
'lower_element_name': 'h0',
|
|
'lower_attrib_name': None,
|
|
'lower_attrib_value': None,
|
|
'input_format': '{0}',
|
|
'input_value': -4.7e6}}
|
|
|
|
searcher_parameters = {'exp_data': 'Nd_exp_data.csv',
|
|
'phases_xml_filename': 'twophase.xml',
|
|
'opt_dict': opt_dict,
|
|
'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],
|
|
'aq_solvent_name': 'H2O(L)',
|
|
'extractant_name': '(HA)2(org)',
|
|
'diluant_name': 'dodecane',
|
|
'complex_names': ['Nd(H(A)2)3(org)'],
|
|
'extracted_species_ion_names': ['Nd+++'],
|
|
'aq_solvent_rho': 1000.0,
|
|
'extractant_rho': 960.0,
|
|
'diluant_rho': 750.0}
|
|
searcher = LLEPE(**searcher_parameters)
|
|
est_enthalpy = searcher.fit()
|
|
searcher.update_xml(est_enthalpy)
|
|
searcher.parity_plot(print_r_squared=True)
|
|
|
|
The code should return something like this
|
|
|
|
.. figure:: ../_static/img/quick_start_output.png |