cff-version: 1.2.0
abstract: "<p>This folder contains:</p><p>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).</p><p>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:</p><p>E. Jolimaitre, K. Ragil, M. Tayakout-Fayolle, and C. Jallut. Separation of mono and dibranched hydrocarbons on silicalite. AIChE J., 48:1927–1937, 2002.</p>"
authors:
  - family-names: Sharma
    given-names: Shrinjay 
  - family-names: Balestra
    given-names: Salvador R.G. 
  - family-names: Baur
    given-names: Richard
  - family-names: Agarwal
    given-names: Umang
    orcid: "https://orcid.org/0000-0002-5182-3141"
  - family-names: Zuidema
    given-names: Erik
  - family-names: Rigutto
    given-names: Marcello S.
    orcid: "https://orcid.org/0000-0002-3671-3446"
  - family-names: Calero
    given-names: Sofia
  - family-names: Vlugt
    given-names: Thijs
    orcid: "https://orcid.org/0000-0003-3059-8712"
  - family-names: Dubbeldam
    given-names: David
title: "Simulation input files and datasets for the article: &#34;RUPTURA: Simulation Code for Breakthrough, Ideal Adsorption Solution Theory Computations, and Fitting of Isotherm Models&#34;."
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/4943dc0f-d908-4215-89ce-b9a6163930d2.v1
license: CC BY 4.0
date-released: 2023-04-14