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

Creators
  • Shrinjay Sharma
  • Salvador R. G. Balestra
  • Richard Baur
  • Umang Agarwal
Publication date 14-04-2023
Description 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.
Publisher 4TU.ResearchData
Organisations
  • Faculty of Science (FNWI) - Van 't Hoff Institute for Molecular Sciences (HIMS)
Document type Dataset
Related publication RUPTURA
DOI https://doi.org/10.4121/4943dc0f-d908-4215-89ce-b9a6163930d2.v1
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