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.

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