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@ -74,7 +74,7 @@ class LLEPE:
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Naming does not matter, just the order.
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Where {ES_1}-{ES_N} are the extracted species names of interest
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i.e. Nd, Pr, La, etc.
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e.g. Nd, Pr, La, etc.
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Below is an explanation of the columns.
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@ -111,12 +111,12 @@ class LLEPE:
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In aqueous phase: aq_solvent_name, H+, OH-, Cl-, ES_1, ES_2, ..., ES_N
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(ES_1-ES_N) represent ES ion names i.e. Nd+++, Pr+++
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(ES_1-ES_N) represent ES ion names e.g. Nd+++, Pr+++
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In organic phase : extractant_name, diluant_name, ES_1, ES_2, ..., ES_N
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(ES_1-ES_N) represent ES complex names
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i.e. Nd(H(A)2)3(org), Pr(H(A)2)3(org)
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e.g. Nd(H(A)2)3(org), Pr(H(A)2)3(org)
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:param phase_names: (list) names of phases in xml file
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@ -131,7 +131,7 @@ class LLEPE:
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:param extracted_species_list: (list) names of extracted species elements.
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If ``None``, extracted_species_list will be extracted_species_ion_names
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without '+' i.e. 'Nd+++'->'Nd'
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without '+' e.g. 'Nd+++'->'Nd'
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:param aq_solvent_rho: (float) density of solvent (g/L)
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@ -202,7 +202,7 @@ class LLEPE:
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| ES distribution ratio | predicted_dict['{ES}_d_eq'] |
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+---------------------------+--------------------------------+
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Replace "{ES}" with extracted species element i.e. Nd, La, etc.
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Replace "{ES}" with extracted species element e.g. Nd, La, etc.
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For measured values, use the same names, but
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replace ``predicted_dict`` with ``measured_df``
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@ -781,7 +781,7 @@ class LLEPE:
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extracted_species_charges * extracted_species_moles)
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anion_moles = extracted_species_charge_sum + h_plus_moles
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# TODO: Replace feed_vol in line 785 and line 787 with
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# oa_ratio*feed_vol (oa_ratio from restructured DataFrame)
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# row['oa_ratio']*feed_vol (oa_ratio from restructured DataFrame)
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extractant_moles = feed_vol * row['z_i']
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extractant_vol = extractant_moles * extractant_mw / extractant_rho
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diluant_vol = feed_vol - extractant_vol
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@ -940,7 +940,7 @@ class LLEPE:
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self._custom_objects_dict = custom_objects_dict
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return None
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# TODO: Change DataFrame strucutre to contain info whether to set
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# TODO: Change DataFrame structure to contain info whether to set
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# equilibrium pH to measured value. Will be useful for saponification
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# TODO: Find way to add saponification to model.
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# Maybe use fsolve to match experimental equilibrium pH
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@ -1264,7 +1264,7 @@ class LLEPE:
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Default compared value is {ES_1}_aq_eq
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:param compared_value: (str) Quantity to compare predicted and
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experimental data. Can be any column containing "eq" in exp_df i.e.
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experimental data. Can be any column containing "eq" in exp_df e.g.
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h_eq, z_eq, {ES}_d_eq, etc.
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:param plot_title: (str or boolean)
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@ -1402,7 +1402,7 @@ class LLEPE:
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Closer to 1, the better the model's predictions.
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:param compared_value: (str) Quantity to compare predicted and
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experimental data. Can be any column containing "eq" in exp_df i.e.
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experimental data. Can be any column containing "eq" in exp_df e.g.
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h_eq, z_eq, {ES}_d_eq, etc. default is {ES}_aq_eq
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"""
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exp_df = self.get_exp_df()
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