RUPTURA

simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

Journal Article (2023)
Author(s)

S. Sharma (TU Delft - Engineering Thermodynamics)

Salvador R.G. Balestra (University Pablo de Olavide)

Richard Baur (Shell Global Solutions International B.V.)

Umang Agarwal (Shell Global Solutions International B.V.)

Erik Zuidema (Shell Global Solutions International B.V.)

Marcello Rigutto (Shell Global Solutions International B.V.)

Sofia Calero (Eindhoven University of Technology)

T.J.H. Vlugt (TU Delft - Process and Energy)

David Dubbeldam (Universiteit van Amsterdam)

Department
Process and Energy
Copyright
© 2023 S. Sharma, Salvador R.G. Balestra, Richard Baur, Umang Agarwal, Erik Zuidema, Marcello S. Rigutto, Sofia Calero, T.J.H. Vlugt, David Dubbeldam
DOI related publication
https://doi.org/10.1080/08927022.2023.2202757
More Info
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Publication Year
2023
Language
English
Copyright
© 2023 S. Sharma, Salvador R.G. Balestra, Richard Baur, Umang Agarwal, Erik Zuidema, Marcello S. Rigutto, Sofia Calero, T.J.H. Vlugt, David Dubbeldam
Department
Process and Energy
Issue number
9
Volume number
49
Pages (from-to)
893-953
Reuse Rights

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Abstract

We present the RUPTURA code (https://github.com/iraspa/ruptura) as a free and open-source software package (MIT license) for (1) the simulation of gas adsorption breakthrough curves, (2) mixture prediction using methods like the Ideal Adsorption Solution Theory (IAST), segregated-IAST and explicit isotherm models, and (3) fitting of isotherm models on computed or measured adsorption isotherm data. The combination with the RASPA software enables computation of breakthrough curves directly from adsorption simulations in the grand-canonical ensemble. RUPTURA and RASPA have similar input styles. IAST is implemented near machine precision but we also provide several explicit mixture prediction methods that are non-iterative and potentially faster than IAST. The code supports a wide variety of isotherm models like Langmuir, Anti-Langmuir, BET, Henry, Freundlich, Sips, Langmuir-Freundlich, Redlich-Peterson, Toth, Unilan, O'Brian & Myers, Asymptotic Temkin, and Bingel & Walton. The isotherm model parameters can easily be obtained by the fitting module. Breakthrough plots and animations of the column properties are automatically generated. In addition to highlighting the code, we also review all the developed techniques from literature for mixture prediction, breakthrough simulations, and isotherm model fitting, and provide a tutorial discussing the workflows.