`pyEQL`: A python interface for water chemistry¶

Description¶

The goal of pyEQL is to provide a stable, intuitive, easy to learn python interface for water chemistry that can be connected to a variety of different modeling engines

Specifically, pyEQL defines a Solution class to represent an aqueous electrolyte solution. Virtually all of the user-facing functions in pyEQL are accessed through the Solution class. It also includes a number of other utilities to support water chemistry analysis including a database of diffusion coefficients, activity correction parameters, and other data on a variety of common electrolytes.

1-minute Tutorial¶

Install¶

pip install pyEQL

Create a Solution¶

>>> from pyEQL import Solution
>>> s1 = Solution({'Na+':'0.5 mol/kg', 'Cl-': '0.5 mol/kg'},
                         pH=8,
                         temperature = '20 degC',
                         volume='8 L')

Get properties¶

>>> s1.density
<Quantity(1.03710384, 'kilogram / liter')>
>>> s1.conductivity
<Quantity(8.09523295, 'siemens / meter')>
>>> s1.osmotic_pressure.to('atm')
<Quantity(46.7798197, 'standard_atmosphere')>
>>> s1.get_amount('Na+', 'ug/L')
<Quantity(22989769.3, 'microgram / liter')>

Key Features¶

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.

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.
Built in database containing hundreds of model parameters and physicochemical properties for different ions.
Customizable modeling engine system that allows the Solution API to work with multiple electrolyte models.
Units-aware calculations (by means of the pint library)

Contents:¶

For Developers

pyEQL: A python interface for water chemistry¶