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

TL;DR

PyEquIon is a Python library that automates electrolyte equilibrium calculations, identifying species and reactions in aqueous solutions, with modular activity coefficient models for research flexibility.

Contribution

It introduces a Python package that simplifies electrolyte equilibrium calculations with customizable activity coefficient models for diverse conditions.

Findings

Automates identification of ions and reactions in solutions.

Provides a modular framework for activity coefficient modeling.

Facilitates research and process optimization in industry.

Abstract

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 electrolyte equilibrium. The package takes as inputs the feed components of a given solution, and it automatically identifies its composing ions and the chemical reactions involved to calculate equilibrium conditions. Moreover, there is no established electrolyte activity coefficient model for a broad range of operational conditions. Hence, in this package, built-in activity coefficient models are structured in a modular approach, so that the non-ideality calculation can be performed by a user provided function, which allows further research in the topic. The package can be used by researchers to readily identify the equilibrium reactions and possible solid phases in a user friendly language.