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A package for calculating electrolyte properties.

Project description

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A unified Python package for calculating buffer properties.

ionize calculates the properties of individual ionic species in aqueous solution, as well as aqueous solutions containing arbitrary sets of ions.

The ionize model uses techniques demonstrated by Peakmaster, Spresso, and STEEP. The ionize model takes into account pH, ionic strength, and temperature effects, including the most up-to-date temperature model published in STEEP. The ionize object classes make these techniques directly accessible as a backend for simulations written in python.

Installation

One-line install using pip:

pip install ionize

Tutorial

Want to use ionize? Read the tutorial.

Examples

Want to see some examples of ionize in action? Take a look at the examples.

ionize Components

ionize has two main components:

The Ion Class

The core of ionize is the Ion class, which represents a single ionic species. An ion contains a name, a set of ionization states, and an optional temperature parameter. Each ionization state contains a charge, a pKa, and an absolute mobility. An ionization state may also include values for ΔH and ΔCp of ionization to improve the accuracy of temperature correction.

The Solution Class

The Solution class represents an aqueous solution containing any number of ionic species. A Solution contains a list of Ion objects, and a second list containing the concentrations of each species. Solution can also take an optional temperature parameter. Solution solves for pH, iteratively accounting for the ionic strength. Based on ionic strength and pH, the Ions calculate their own properties, and the Solution calculates bulk properties like conductivity.

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