# 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 
```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)
```
## 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.