ionize calculates the properties of individual ionic species in aqueous solution, as well as aqueous solutions containing arbitrary sets of ions.
The ionize model is based on techniques previously 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.
One-line install using pip:
pip install ionize
Want to use ionize? Read the tutorial, written in ipython notebook.
Want to see some examples of ionize in action? Take a look at the examples, displayed with iPython Notebook.
ionize is composed of three main components:
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 is used to represent 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. The ionic strength and pH are used to calculate the properties of the Ions, and bulk properties of the solution such as conductivity.
ionize also contains its own database, containing the combined entries of the Spresso and STEEP databases. This database can be accessed through the load_ion() and search_ion() functions.