Metadata-Version: 2.4
Name: polykin
Version: 0.7.0
Summary: A Python library for polymerization kinetics and related chemical engineering calculations.
Project-URL: Homepage, https://hugomvale.github.io/polykin/
Project-URL: Source, https://github.com/HugoMVale/polykin
Project-URL: Documentation, https://hugomvale.github.io/polykin/
License: MIT License
        
        Copyright (c) 2022 HugoMVale
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        SOFTWARE.
License-File: LICENSE
Keywords: kinetics,polymer,polymerization,reaction
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.10.0
Requires-Dist: matplotlib>=3.8
Requires-Dist: mpmath>=1.3.0
Requires-Dist: numba>=0.60.0
Requires-Dist: numpy>=1.26.4
Requires-Dist: odrpack>=0.3.5
Requires-Dist: pandas>=2.2.2
Requires-Dist: pydantic>=2.10.2
Requires-Dist: scipy>=1.13.1
Requires-Dist: typing-extensions>=4.7; python_version < '3.12'
Description-Content-Type: text/markdown

# PolyKin

[![Test](https://github.com/HugoMVale/polykin/actions/workflows/test.yml/badge.svg)](https://github.com/HugoMVale/polykin/actions)
[![codecov](https://codecov.io/gh/HugoMVale/polykin/branch/main/graph/badge.svg?token=QfqQLX2rHx)](https://codecov.io/gh/HugoMVale/polykin)
![PyPI - Downloads](https://img.shields.io/pypi/dm/polykin?label=PyPI%20downloads)
[![Ask DeepWiki](https://deepwiki.com/badge.svg)](https://deepwiki.com/HugoMVale/polykin)

PolyKin is an open-source polymerization kinetics library for Python. It is still at an early
development stage, but the following modules can already be used:

- Activity coefficient models
  - [x] Ideal solution
  - [x] Flory-Huggins
  - [x] NRTL
  - [ ] Poly-NRTL
  - [x] Scatchard-Hildebrand
  - [x] UNIQUAC
  - [x] Wilson
- Copolymerization
  - [x] Implicit penultimate model
  - [x] Penultimate model
  - [x] Terminal model
  - [x] Mayo-Lewis equation (binary, ternary and multicomponent)
  - [x] Monomer drift equation (binary and multicomponent)
  - [x] Fitting methods
- Equations of state
  - [50%] Cubic (Redlich-Kwong, Soave, Peng-Robinson)
  - [x] Ideal gas
  - [ ] Sanchez-Lacombe
  - [x] Virial equation
- [ ] Database
- Distributions
  - [x] Flory
  - [x] Log-normal
  - [x] Poison
  - [x] Schulz-Zimm
  - [x] Weibull-Nycander-Gold
- Flash solvers
  - [x] 2-Phase PT, PV, TV
  - [ ] 3-Phase PT
- Fluid Flow
  - [x] Pressure drop and drag equations
  - [x] Rheology
  - [x] Safety valve sizing
- Heat & Mass Transfer
  - [x] Convection correlations
  - [x] Heat exchanger equations
  - [x] Transient diffusion equations
- Kinetics
  - [x] Arrhenius
  - [x] Eyring
  - [x] Propagation half-length
  - [x] Termination composite model
- Math
  - [x] Joint confidence regions
  - [x] Root and fixed-point solvers
- [ ] Models
- Physical property correlations
  - [x] Antoine
  - [x] DIPPR
  - [x] Wagner
  - [x] Yaws
- Reactors
  - [x] Residence time distributions
- Step-growth polymerization
  - [x] Analytical solutions for $M_n$ and $M_w$
- Transport properties (estimation methods, mixing rules, etc.)
  - Diffusivity
    - [x] Binary gas mixtures
    - [x] Binary liquid mixtures
    - [x] Binary polymer solutions
    - [ ] Multicomponent polymer solutions  
  - Thermal conductivity
    - [x] Gases
    - [x] Liquids
    - [ ] Polymer solutions
  - Viscosity
    - [x] Gases
    - [x] Liquids
    - [ ] Polymer solutions

## Documentation

Please refer to the package [homepage](https://hugomvale.github.io/polykin/).

## Tutorials

The main features of PolyKin are explained and illustrated through a series of [tutorials](https://hugomvale.github.io/polykin/tutorials/) based on Jupyter [notebooks](https://github.com/HugoMVale/polykin/tree/main/docs/tutorials),
which can be launched online via Binder.

<p align="center">
  <a href="https://github.com/HugoMVale/polykin">
  <img src="https://raw.githubusercontent.com/HugoMVale/polykin/8e54e0b492b4dd782c2fe92b52f617dda71a29b3/docs/deconvolution.svg" width=600 alt="MWD of a polymer blend">
  </a>
</p>

## Installation

PolyKin currently runs on Python>=3.10. You can install it from PyPI via `pip` (or `uv`):

```console
pip install polykin
# uv add polykin
```

Alternatively, you may install it directly from the source code repository:

```console
pip install git+https://github.com/HugoMVale/polykin.git
# uv add git+https://github.com/HugoMVale/polykin.git
```
