Breakthrough, IAST, and isotherm fitting code

This software is a simulation package to compute breakthrough curves and IAST mixture predictions. It has been developed at the Delft University of Technology (Delft, The Netherlands), during 2022 in active collaboration with the University of Amsterdam (Amsterdam, The Netherlands), Eindhoven University of Technology (Eindhoven, Netherlands), Pablo de Olavide University (Seville, Spain), and Shell Global Solutions International B.V. Amsterdam.

Features

• Unlimited amount of components
• Fast (sub-second) IAST mixture computation
• Stable breakthrough computation, including
  • step breakthrough
  • pulse breakthrough
  • Linearized driving model (LDF)
  • Axial disperion
  • Pressure gradient
• Automatic picture/movie generation
• Isotherm models
  • Langmuir
  • Anti-Langmuir
  • BET
  • Henry
  • Freundlich
  • Sips
  • Langmuir-Freundlich
  • Redlich-Peterson
  • Toth
  • Unilan
  • O’Brien & Myers
  • Quadratic
  • Temkin
• Fitting raw data to isotherm models

Terms of use

If you use this software for scientific publications, please cite:
"RUPTURA: Simulation Code for Breakthrough, Ideal Adsorption Solution Theory Computations, and Fitting of Isotherm Models"
S. Sharma, S. Balestra, R. Baur, U. Agarwal, E. Zuidema, M. Rigutto, S. Calero, T.J.H. Vlugt, and D. Dubbeldam, Molecular Simulation Journal, 49(9), 2023 https://www.tandfonline.com/doi/full/10.1080/08927022.2023.2202757

Authors

Shrinjay Sharma, Delft University of Technology, The Netherlands
Youri Ran, University of Amsterdam, The Netherlands
Salvador R.G. Balestra, Pablo de Olavide University, Spain
Richard Baur, Shell Global Solutions International B.V., The Netherlands
Umang Agarwal, Shell Global Solutions International B.V., The Netherlands
Eric Zuidema, Shell Global Solutions International B.V., The Netherlands
Marcello Rigutto, Shell Global Solutions International B.V., The Netherlands
Sofia Calero, Eindhoven University of Technology, The Netherlands
Thijs J.H. Vlugt, Delft University of Technology, The Netherlands
David Dubbeldam, University of Amsterdam, The Netherlands

Compilation

cmake . -B build
cmake --build build

to clean:

rm -rf build

to build and host the documentation

cmake --build build -- documentation
cd build/html
python -m http.server 8000

Running

cd examples/Silicalite-CO2-N2/breakthrough/Langmuir<br>
./run

Input

See the cited article.

Python Installation

Ruptura can be used of python through src/ruptura.py, examples can be found in the examples directory. The python package can be installed with:

pip install ruptura

or

conda install ruptura