mvdh7/pytzer: Now with carbonate and borate equilibria
Added carbonic acid and boric acid equilibrium solving; Eliminated module tables Updated functions and parameter libraries noting that <code>['Cl', 'CO3']</code> gets sorted to <code>['CO3', 'Cl']</code>; Fixed incorrect <code>alp...
Main Authors: | , |
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Format: | Other/Unknown Material |
Language: | unknown |
Published: |
Zenodo
2019
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Subjects: | |
Online Access: | https://doi.org/10.5281/zenodo.3367299 |
Summary: | Added carbonic acid and boric acid equilibrium solving; Eliminated module tables Updated functions and parameter libraries noting that <code>['Cl', 'CO3']</code> gets sorted to <code>['CO3', 'Cl']</code>; Fixed incorrect <code>alph1</code> values for all HMW 1:(>1) electrolytes; Added several new interaction parameter functions; Testing MIAMI parameter library against PM16's model: Adjusted numerical values to fix errors in some parameter functions: <code>bC_Ca_BOH4_SRM87</code>; <code>bC_K_OH_MP98</code>; <code>bC_Mg_BOH4_SRM87</code>; <code>bC_Na_Br_MP98</code>; <code>bC_Na_F_MP98</code>; <code>bC_Na_HSO4_MP98</code>; <code>bC_Sr_Cl_MP98</code>; <code>theta_K_Sr_MP98</code>; Added new MP98 functions until numerical conflicts can be resolved: <code>bC_K_CO3_MP98</code> should follow SRG87; <code>theta_H_K_MP98</code> and <code>theta_H_Na_MP98</code> should follow CMR93. |
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