pyvaporation 1.2.1
Set of tools for modelling pervaporation processes
License: Apache license 2.0
Keywords: pervaporation,membrane,chemistry,modelling,chemical-engineering,scientific

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For simplification of the package usage we have built the [Pervaporation Modelling App](https://pervaporation-modelling.com) 

The app allows performing basic calculations available in the package using a User-friendly web-based UI.

This solution is designed specifically to assist Researchers in the field of Pervaporation membranes development.
By means of the proposed instrument one can easily model a performance of a particular membrane with known permeance (Pi - GPU, SI, kg/(m2 * h * kPa)) and apparent energy of transport activiation (Ea - J/mol) values for each component of a considered binary mixture, if the transport is considered Ideal (Permeances are not dependent on the mixture composition)

Or, given that the diffusion curve set of a non-ideal process is measured one can model the non-ideal process in isothermal or non-isothermal (adiabatic) mode.
Non-isothermal modelling for both type of processes supports self-cooling mode, or temperature program mode.

The comprehensive review of the theoretical background, applicability and code-examples may be found [here](https://doi.org/10.3390/membranes12080784)


# Following mixtures are Currently built into the solution:
(Current version supports only binary mixtures)


* H2O/MeOH
* H2O/EtOH
* H2O/IPOH
* H2O/Acetic acid
* MeOH/toluene
* MeOH/Methyl-tert-butyl ether
* MeOH/Dimethylcarbonate
* EtOH/Ethyl-tert-butyl ether


# Assumptions and applicability

* The activity coefficients of the binary mixture are calculated by means of NRTL or UNIQUAC model
* Saturated vapour pressure could be assessed using Antoine or Frost equations
* Vaporisation/Condensation heat values are calculated using Clapeyron-Clausius equation
* Specific heat capacities are calculated using polynomial approximation
* The ideal modelling process is applicable only for the processes, where permeance values do not depend significantly on mixture composition
* The non-ideal modelling is performed only based on the basis of specified diffusion curves (Fluxes/Permeances of each component as a function of first component concentration in feed)
* Non-Ideal modelling supports non-linear dependencies of permeances and activation energies on feed composition 
* Non-Isothermal processes support pre-defined temperature program (feed temperature as a function of process time may be specified for process modelling)

# Installation

Requirements:

python 3.7 or higher

To install:
```
pip install pyvaporation
```

# Code examples
You can run `code-examples.ipynb` from `github.com/Membrizard/PyVaporation/code-examples.ipynb` 
in order to check the package functionality.

# Hints for general usage

* Pre-configured default membranes are located in 
```
   ./tests/default_membranes
``` 
* VLE data used to fit UNIQUAC Parameters of default mixtures is located in 
```
   ./tests/VLE_data
``` 
* VLE data for a mixture could be fitted with a UNIQUAC model using 
```
   fit_vle(
    data: VLEPoints,
    method: typing.Optional[str] = None,
) -> UNIQUACParameters
``` 
* To run automated tests for all the modules: 
```
   python -m pytest -sv tests/
```