Simulation input files and datasets for the article: "RUPTURA: Simulation Code for Breakthrough, Ideal Adsorption Solution Theory Computations, and Fitting of Isotherm Models".

DOI:10.4121/4943dc0f-d908-4215-89ce-b9a6163930d2.v1
The DOI displayed above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
DOI: 10.4121/4943dc0f-d908-4215-89ce-b9a6163930d2
Datacite citation style:
Sharma, Shrinjay ; Balestra, Salvador R.G. ; Baur, Richard; Agarwal, Umang; Zuidema, Erik et. al. (2023): Simulation input files and datasets for the article: "RUPTURA: Simulation Code for Breakthrough, Ideal Adsorption Solution Theory Computations, and Fitting of Isotherm Models". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/4943dc0f-d908-4215-89ce-b9a6163930d2.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite

Dataset

Delft University of Technology logo

Usage statistics

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126
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Geolocation

Delft, The Netherlands

Licence

CC BY 4.0

This folder contains:

1) examples for simulating breakthrough curves, estimating mixture adsorption isotherms and fitting of pure component isotherms. These examples are also present in the open source code RUPTURA (https://github.com/iRASPA/RUPTURA.git).

2) datasets for validating the breakthrough curve model (Separation of 2mC4 and 2mC5 in MFI-type zeolite at 473K and 5 bar). Experimental datasets are obtained from the following reference:

E. Jolimaitre, K. Ragil, M. Tayakout-Fayolle, and C. Jallut. Separation of mono and dibranched hydrocarbons on silicalite. AIChE J., 48:1927–1937, 2002.

History

  • 2023-04-14 first online, published, posted

Publisher

4TU.ResearchData

Format

txt files, pdfs and mp4 files

Funding

  • This work is funded by Advanced Research Center for Chemical Building Blocks, ARC-CBBC, NWO Domain Science, Consejer´ıa de Transformaci´on Econ´omica, Industria, Conocimiento y Universidades and Agencia Andaluza del Conocimiento, Junta de Andaluc´ıa.

Organizations

TU Delft, Faculty of Mechanical, Maritime and Materials Engineering (3mE), Department of Process and Energy;
Universidad Pablo de Olavide, Sevilla, Department of Physical, Chemicaland Natural Systems;
Shell Global Solutions International B.V.;
TU Eindhoven, Department of Applied Physics;
University of Amsterdam, Van’t Hoff Institute of Molecular Sciences

DATA

Files (1)