pyvaporation 1.2.1

Set of tools for modelling pervaporation processes

For simplification of the package usage we have built the Pervaporation Modelling App

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

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/