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<span id="id1"></span><h1>About<a class="headerlink" href="#about" title="Permalink to this headline"></a></h1>
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<h2>Authors<a class="headerlink" href="#authors" title="Permalink to this headline"></a></h2>
<p>Titus Quah, University of Utah, &lt;titus{dot}quah{at}gmail{dot}com&gt;</p>
<p>Nwike Iloeje, Argonne National Laboratory, &lt;ciloeje{at}anl{dot}gov&gt;</p>
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<h2>Acknowledgements<a class="headerlink" href="#acknowledgements" title="Permalink to this headline"></a></h2>
<p>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</p>
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<div class="section" id="references">
<h2>References<a class="headerlink" href="#references" title="Permalink to this headline"></a></h2>
<p>If you use LLEPE in your research , we kindly request that you cite the package as follows:</p>
<ol class="upperalpha simple" start="20">
<li><p>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: <a class="reference external" href="https://doi.org/10.1007/978-3-030-65253-1_9">https://doi.org/10.1007/978-3-030-65253-1_9</a>.</p></li>
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<h2>License<a class="headerlink" href="#license" title="Permalink to this headline"></a></h2>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span>Copyright © 2020, UChicago Argonne, LLC
All Rights Reserved
Software Name: LLEPE
By: Argonne National Laboratory, University of Utah
OPEN SOURCE LICENSE
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:
1. Redistributions of source code must retain the above copyright notice,
this list of conditions and the following disclaimer.
2. Redistributions in binary form must reproduce the above copyright notice,
this list of conditions and the following disclaimer in the documentation
and/or other materials provided with the distribution.
3. Neither the name of the copyright holder nor the names of its contributors
may be used to endorse or promote products derived from this software without
specific prior written permission.
******************************************************************************************************
DISCLAIMER
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS &quot;AS IS&quot;
AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED.
IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT,
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)
ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY
OF SUCH DAMAGE.
***************************************************************************************************
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<h2>Prerequisites<a class="headerlink" href="#prerequisites" title="Permalink to this headline"></a></h2>
<p>LLEPE requires python3 (&gt;=3.5) with the development headers.</p>
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<h2>Bleeding-edge version<a class="headerlink" href="#bleeding-edge-version" title="Permalink to this headline"></a></h2>
<p>To install the latest master version:</p>
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>pip install git+https://github.com/ANL-CEEESA/LLEPE.git
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<h2>Development version<a class="headerlink" href="#development-version" title="Permalink to this headline"></a></h2>
<p>To contribute to LLEPE, with support for running tests and building the documentation.</p>
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>git clone https://github.com/ANL-CEEESA/LLEPE.git
pip install -e .<span class="o">[</span>docs,tests<span class="o">]</span>
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<div class="section" id="getting-started">
<span id="quickstart"></span><h1>Getting Started<a class="headerlink" href="#getting-started" title="Permalink to this headline"></a></h1>
<p>Here is a quick example of how to fit an xml thermodynamic model to experimental data.</p>
<p>This code fits Nd standard enthalpy in the &quot;twophase.xml&quot; cantera file to the
experimental data in &quot;Nd_exp_data.csv&quot;.</p>
<p>This code requires that you copy and paste the &quot;elementz.xml&quot; file in the llepe's data folder into
the Cantera's data folder located in your environments site-packages folder.</p>
<p>The code then produces a parity plot of the measured and predicted concentrations of Nd 3+ in the
aqueous phase.</p>
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span> <span class="nn">llepe</span> <span class="kn">import</span> <span class="n">LLEPE</span>
<span class="n">opt_dict</span> <span class="o">=</span> <span class="p">{</span><span class="s1">&#39;Nd(H(A)2)3(org)_h0&#39;</span><span class="p">:</span> <span class="p">{</span><span class="s1">&#39;upper_element_name&#39;</span><span class="p">:</span> <span class="s1">&#39;species&#39;</span><span class="p">,</span>
<span class="s1">&#39;upper_attrib_name&#39;</span><span class="p">:</span> <span class="s1">&#39;name&#39;</span><span class="p">,</span>
<span class="s1">&#39;upper_attrib_value&#39;</span><span class="p">:</span> <span class="s1">&#39;Nd(H(A)2)3(org)&#39;</span><span class="p">,</span>
<span class="s1">&#39;lower_element_name&#39;</span><span class="p">:</span> <span class="s1">&#39;h0&#39;</span><span class="p">,</span>
<span class="s1">&#39;lower_attrib_name&#39;</span><span class="p">:</span> <span class="kc">None</span><span class="p">,</span>
<span class="s1">&#39;lower_attrib_value&#39;</span><span class="p">:</span> <span class="kc">None</span><span class="p">,</span>
<span class="s1">&#39;input_format&#39;</span><span class="p">:</span> <span class="s1">&#39;</span><span class="si">{0}</span><span class="s1">&#39;</span><span class="p">,</span>
<span class="s1">&#39;input_value&#39;</span><span class="p">:</span> <span class="o">-</span><span class="mf">4.7e6</span><span class="p">}}</span>
<span class="n">searcher_parameters</span> <span class="o">=</span> <span class="p">{</span><span class="s1">&#39;exp_data&#39;</span><span class="p">:</span> <span class="s1">&#39;Nd_exp_data.csv&#39;</span><span class="p">,</span>
<span class="s1">&#39;phases_xml_filename&#39;</span><span class="p">:</span> <span class="s1">&#39;twophase.xml&#39;</span><span class="p">,</span>
<span class="s1">&#39;opt_dict&#39;</span><span class="p">:</span> <span class="n">opt_dict</span><span class="p">,</span>
<span class="s1">&#39;phase_names&#39;</span><span class="p">:</span> <span class="p">[</span><span class="s1">&#39;HCl_electrolyte&#39;</span><span class="p">,</span> <span class="s1">&#39;PC88A_liquid&#39;</span><span class="p">],</span>
<span class="s1">&#39;aq_solvent_name&#39;</span><span class="p">:</span> <span class="s1">&#39;H2O(L)&#39;</span><span class="p">,</span>
<span class="s1">&#39;extractant_name&#39;</span><span class="p">:</span> <span class="s1">&#39;(HA)2(org)&#39;</span><span class="p">,</span>
<span class="s1">&#39;diluant_name&#39;</span><span class="p">:</span> <span class="s1">&#39;dodecane&#39;</span><span class="p">,</span>
<span class="s1">&#39;complex_names&#39;</span><span class="p">:</span> <span class="p">[</span><span class="s1">&#39;Nd(H(A)2)3(org)&#39;</span><span class="p">],</span>
<span class="s1">&#39;extracted_species_ion_names&#39;</span><span class="p">:</span> <span class="p">[</span><span class="s1">&#39;Nd+++&#39;</span><span class="p">],</span>
<span class="s1">&#39;aq_solvent_rho&#39;</span><span class="p">:</span> <span class="mf">1000.0</span><span class="p">,</span>
<span class="s1">&#39;extractant_rho&#39;</span><span class="p">:</span> <span class="mf">960.0</span><span class="p">,</span>
<span class="s1">&#39;diluant_rho&#39;</span><span class="p">:</span> <span class="mf">750.0</span><span class="p">}</span>
<span class="n">searcher</span> <span class="o">=</span> <span class="n">LLEPE</span><span class="p">(</span><span class="o">**</span><span class="n">searcher_parameters</span><span class="p">)</span>
<span class="n">est_enthalpy</span> <span class="o">=</span> <span class="n">searcher</span><span class="o">.</span><span class="n">fit</span><span class="p">()</span>
<span class="n">searcher</span><span class="o">.</span><span class="n">update_xml</span><span class="p">(</span><span class="n">est_enthalpy</span><span class="p">)</span>
<span class="n">searcher</span><span class="o">.</span><span class="n">parity_plot</span><span class="p">(</span><span class="n">print_r_squared</span><span class="o">=</span><span class="kc">True</span><span class="p">)</span>
</pre></div>
</div>
<p>The code should return something like this</p>
<div class="figure align-default">
<img alt="../_images/quick_start_output.png" src="../_images/quick_start_output.png" />
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