• Corpus ID: 231632223

PyEquIon: A Python Package For Automatic Speciation Calculations of Aqueous Electrolyte Solutions

  title={PyEquIon: A Python Package For Automatic Speciation Calculations of Aqueous Electrolyte Solutions},
  author={Caio Felippe Curitiba Marcellos and Gerson Dias da Silva J{\'u}nior and Elvis do A. Soares and Fabio Ramos and Amaro Gomes Barreto},
In several industrial applications, such as crystallization, pollution control, and flow assurance, an accurate understanding of the aqueous electrolyte solutions is crucial. Electrolyte equilibrium calculation contributes with the design and optimization of processes by providing important information, such as species concentration, solution pH and potential for solid formation. In this work, a pure Python library distributed under BSD-3 license was developed for the calculation of aqueous… 

Figures and Tables from this paper


Handbook of aqueous electrolyte thermodynamics
This handbook, describes the details of an electrolyte thermodynamics and the engineer's need for a source of recommended calculations and thermodynamic data either through recommended tabular values
Thermodynamic Modeling of Aqueous Electrolyte Systems: Current Status
The current status of thermodynamic modeling in aqueous chemistry is reviewed. A number of recent developments hold considerable promise, but these need to be weighed against ongoing difficulties
A generalized Debye-Hückel theory of electrolyte solutions
We propose a generalized Debye-Huckel (DH) theory by using a recent Poisson-Fermi model that accounts for the steric, correlation, and polarization effects of ions and water treated as nonuniform
Validation of hydrogeochemical databases for problems in deep geothermal energy
Hydrogeochemical modelling has become an important tool for the exploration and optimisation of deep hydrogeothermal energy resources. However, well-established software and model concepts are often
Evaluated activity and osmotic coefficients for aqueous solutions: thirty‐six uni‐bivalent electrolytes
A critical evaluation of the mean acivity and osmotic coefficients in aqueous solutions of thirty‐five uni‐bivalent electrolytes at 298.15 K is presented. The systems which have been treated are
Thermodynamics of electrolytes. V. effects of higher-order electrostatic terms
The contribution of higher-order electrostatic terms (beyond the Debye-Hückel approximation) to the thermodynamic properties of mixed and pure electrolytes is investigated. It is found that these