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rkingsbury authored Oct 3, 2023
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Expand Up @@ -15,15 +15,24 @@ objects, providing methods to populate them with solutes, calculate
species-specific properties (such as activity and diffusion coefficients),
and retrieve bulk properties (such as density, conductivity, or volume).

![pyeql demo](pyeql-demo.png)
```python
>>> from pyEQL import Solution
>>> s1=Solution({"Na+":"1 mol/L", "Cl-": "1 mol/L"})
>>> 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')>
```

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 3.8+ and is licensed under LGPL.

### Key Features

- Build accurate solution properties using a minimum of inputs. Just specify
Expand All @@ -35,8 +44,8 @@ pyEQL runs on Python 3.8+ and is licensed under LGPL.
- 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.
- Built in [database](https://pyeql.readthedocs.io/en/latest/database.html) containing hundreds of model
parameters and physicochemical properties for different ions.

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

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