pyEQL 0.2

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).

It aspires to provide flexibilty, transparency, and extensibility. It is designed to be customizable and easy to integrate into projects that require modeling of chemical thermodyanmics of aqueous solutions.

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 facilitates integrating supplemental parameter values with pyEQL’s defaults.

• Units-aware calculations (by means of the pint library)

• Logging system provides robust documentation of data sources, assumptions, and limitations of all calculations

Documentation

Detailed documentation is available at http://pyeql.readthedocs.org/

Dependencies

Python 3 pint - for units-aware calculations scipy - for certain nonlinear equation solvers