polykin

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A Python library for polymerization kinetics and related chemical engineering calculations.

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# PolyKin

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PolyKin is an open-source Python library for polymerization kinetics and related chemical engineering calculations. 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] Fixed-point solvers
  - [x] Root solvers
  - [x] Optimization solvers
- 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.

## 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
```

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