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61
docs/_build/html/_sources/guide/about.rst.txt
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docs/_build/html/_sources/guide/about.rst.txt
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.. _about:
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************
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About
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************
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Authors
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=============
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Titus Quah, University of Utah, <titus{dot}quah{at}gmail{dot}com>
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Nwike Iloeje, Argonne National Laboratory, <ciloeje{at}anl{dot}gov>
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Acknowledgements
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================
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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
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References
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==========
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If you use LLEPE in your research , we kindly request that you cite the package as follows:
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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.
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License
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=======
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::
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Copyright © 2020, UChicago Argonne, LLC
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All Rights Reserved
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Software Name: LLEPE
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By: Argonne National Laboratory, University of Utah
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OPEN SOURCE LICENSE
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Redistribution and use in source and binary forms, with or without
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modification, are permitted provided that the following conditions are met:
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1. Redistributions of source code must retain the above copyright notice,
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this list of conditions and the following disclaimer.
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2. Redistributions in binary form must reproduce the above copyright notice,
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this list of conditions and the following disclaimer in the documentation
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and/or other materials provided with the distribution.
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3. Neither the name of the copyright holder nor the names of its contributors
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may be used to endorse or promote products derived from this software without
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specific prior written permission.
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******************************************************************************************************
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DISCLAIMER
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|
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THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
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WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED.
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IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT,
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INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT
|
||||
NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA,
|
||||
OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
|
||||
WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
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ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY
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OF SUCH DAMAGE.
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***************************************************************************************************
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44
docs/_build/html/_sources/guide/install.rst.txt
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docs/_build/html/_sources/guide/install.rst.txt
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.. _install:
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************
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Installation
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************
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Prerequisites
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=============
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LLEPE requires python3 (>=3.5) with the development headers.
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Stable Release
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==============
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There is currently no stable release
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Bleeding-edge version
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=====================
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To install the latest master version:
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.. code-block:: bash
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pip install git+https://github.com/ANL-CEEESA/LLEPE.git
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Development version
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===================
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To contribute to LLEPE, with support for running tests and building the documentation.
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.. code-block:: bash
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git clone https://github.com/ANL-CEEESA/LLEPE.git
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pip install -e .[docs,tests]
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Using Docker Images
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===================
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Not set up yet.
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49
docs/_build/html/_sources/guide/quickstart.rst.txt
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49
docs/_build/html/_sources/guide/quickstart.rst.txt
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.. _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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This code requires that you copy and paste the "elementz.xml" file in the llepe's data folder into
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the Cantera's data folder located in your environments site-packages folder.
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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 llepe import LLEPE
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opt_dict = {'Nd(H(A)2)3(org)_h0': {'upper_element_name': 'species',
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'upper_attrib_name': 'name',
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'upper_attrib_value': 'Nd(H(A)2)3(org)',
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'lower_element_name': 'h0',
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'lower_attrib_name': None,
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'lower_attrib_value': None,
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'input_format': '{0}',
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'input_value': -4.7e6}}
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searcher_parameters = {'exp_data': 'Nd_exp_data.csv',
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'phases_xml_filename': 'twophase.xml',
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'opt_dict': opt_dict,
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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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'extracted_species_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 = LLEPE(**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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.. figure:: ../_static/img/quick_start_output.png
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