Note

This repository has been archived and is no longer maintained. The code is provided for historical reference and may contain unpatched or unknown vulnerabilities. It should not be used in production systems.

LLEPE

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://github.com/ANL-CEEESA/LLEPE.git

Navigate into the LLEPE folder with

cd LLEPE

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

Example

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)

Documentation

Readthedocs documentation are here: https://llepe.readthedocs.io/en/latest/index.html

Acknowledgements

Based upon work supported by funding from Argonne National Laboratory provided by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE), under contract DE-AC02-06CH11357

Citing LLEPE

If you use LLEPE in your research , we kindly request that you cite the package as follows:

T. Quah and C. O. Iloeje, “Liquid--Liquid Extraction Thermodynamic Parameter Estimator (LLEPE) for Multicomponent Separation Systems,” in Materials Processing Fundamentals 2021, 2021, pp. 107–120, doi: https://doi.org/10.1007/978-3-030-65253-1_9.