pyEQL 0.4

A Python library for solution chemistry


A Python library for solution chemistry

pyEQL is a Python library that provides tools for modeling aqueous electrolyte solutions. It allows the user to manipulate solutions as Python objects, providing methods to populate them with solutes, calculate species-specific properties (such as activity and diffusion coefficients), and retreive bulk properties (such as density, conductivity, or volume).

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pyEQL is designed to be customizable and easy to integrate into projects that require modeling of chemical thermodyanmics of aqueous solutions. It aspires to provide a flexible, extensible framework for the user, with a high level of transparency about data sources and calculation methods.

pyEQL runs on Python 3.0+ and is licensed under LGPL.

Key Features

• Build accurate solution properties using a minimum of inputs. Just specify the identity and quantity of a solute and pyEQL will do the rest.

• “Graceful Decay” from more sophisticated, data-intensive modeling approaches to simpler, less accurate ones depending on the amount of data supplied.

• Not limited to dilute solutions. pyEQL contains out of the box support for the Pitzer Model and other methods for modeling concentrated solutions.

• Extensible database system that allows one to supplement pyEQL’s default parameters with project-specific data.

• Units-aware calculations (by means of the [pint](https://github.com/hgrecco/pint) library)

Documentation

Detailed documentation is available at <https://pyeql.readthedocs.io/>

Dependencies

• Python 3

• [pint](https://github.com/hgrecco/pint) - for units-aware calculations

• [scipy](https://www.scipy.org/) - for certain nonlinear equation solvers