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

  • S. Sharma (Creator)
  • Salvador R.G. Balestra (Creator)
  • T.J.H. Vlugt (Creator)
  • Richard Baur (Creator)
  • Umang Agarwal (Creator)
  • Erik Zuidema (Creator)
  • Marcello Rigutto (Creator)
  • Sofía Calero (Creator)
  • D. Dubbeldam (Creator)

Dataset

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.
Date made available14 Apr 2023
PublisherTU Delft - 4TU.ResearchData
Geographical coverageDelft, The Netherlands

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