REEPS

LLEPE (Liquid-Liquid Extraction Parameter Estimator) is a toolkit for estimating standard thermodynamic parameters for Gibbs minimization.

Installation

To install llepe, clone the repository with the command

$ git clone https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git

Navigate into the parameter-estimation folder with

cd parameter-estimation

and run the command below in your terminal

$ pip install -e.

For docs and tests, run

$ pip install -e .[docs,tests]

Dependencies

llepe uses packages: cantera (https://cantera.org/), pandas, numpy, scipy, xml, seaborn, and matplotlib

Usage

Check out examples in docs/examples

Readthedocs documentation are in docs/build/html/index.html

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)