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37 lines
1.1 KiB
37 lines
1.1 KiB
.. _quickstart:
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***************
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Getting Started
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***************
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Here is a quick example of how to fit an xml thermodynamic model to experimental data.
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This code fits Nd standard enthalpy in the "twophase.xml" cantera file to the
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experimental data in "Nd_exp_data.csv".
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The code then produces a parity plot of the measured and predicted concentrations of Nd 3+ in the
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aqueous phase.
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.. code-block:: python
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from reeps import REEPS
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searcher_parameters = {'exp_csv_filename': 'Nd_exp_data.csv',
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'phases_xml_filename': 'twophase.xml',
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'opt_dict': {'Nd(H(A)2)3(org)': {'h0': -4.7e6}},
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'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],
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'aq_solvent_name': 'H2O(L)',
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'extractant_name': '(HA)2(org)',
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'diluant_name': 'dodecane',
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'complex_names': ['Nd(H(A)2)3(org)'],
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'rare_earth_ion_names': ['Nd+++'],
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'aq_solvent_rho': 1000.0,
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'extractant_rho': 960.0,
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'diluant_rho': 750.0}
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searcher = REEPS(**searcher_parameters)
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est_enthalpy = searcher.fit()
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searcher.update_xml(est_enthalpy)
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searcher.parity_plot(print_r_squared=True)
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The code should return something like this
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