Model for the extraction of volatile and semi-volatile compounds based on numerical simulations of diffusion processes. It shows some of the equilibria established along time. This model can be on-line simulated with the input of variables like diffusion coefficients, Henry constant, or the thickness of each phase, among others.
It is based on a robust and general numerical model to simulate closed system extraction processes for analytical purposes based on one dimensional diffusion differential equations.
Main developers:
- Pedro S. Peixoto - University of São Paulo (ppeixoto@usp.br)
- Luís Moreira Gonçalves - University of São Paulo (lmgoncalves@iq.usp.br)
The software is freely provided without restriction for general purpose usage. Please cite the software as:
- (TODO)
Suggestions for improvements can be mailed to developers and are more than welcome!
Use the code without installing it, via binder:
Main code folder:
Examples:
- HeadSpace Solid-Phase Microextraction
- Immersed Solid-Phase Microextraction
- Gas Diffusion Micro Extraction
- Membrane-Aided Gas-Diffusion
Run locally on your computer:
-
Install python-3.8.x or higher
-
Install required python packages (pip install pkgname):
- numpy
- scipy
- matplotlib
- pandas
- git clone the repository (or download the repository files).
With Jupyter-notebook:
- Copy one of the notebook examples (e.g. simex_example.ipynb -> mysimex_example.ipynb)
- Open the notebook with jupyter-notebook
- Edit the parameters in the notebook and run the cells.
- Outputs will be placed in an output/ folder
With a parameter file:
- Edit parameters file: simex_params.py
- Run execution file: python simex_run.py
- Outputs will be placed in an output/ folder