From molecules to processes: molecular simulations applied to the design of simulated moving bed for ethane/ethylene separation

Miguel A. Granato, Vanessa D Martins, João C Santos, Miguel Jorge, Alirio E. Rodrigues

Research output: Contribution to journalArticle

9 Citations (Scopus)
162 Downloads (Pure)

Abstract

This paper presents results of a modelling study on the separation of ethane/ethylene mixture by selective adsorption on zeolite 13X in a simulated moving bed (SMB) unit. Propane and n-butane are evaluated as desorbent candidates. The study encompasses molecular simulation calculations for determination of adsorption parameters, whose results will then be used in a mathematical model for evaluating the performance of an SMB unit. This work is entirely done in silico, by using available force field parameters for the molecular simulations part and reliable mathematical models for the SMB part. Experimental data are solely used for comparison with the molecular simulation results, which are subsequently expanded to calculate adsorption properties for separating the mixtures, without further experimental work. The separation regions of an SMB unit operating with zeolite 13X for ethane/ethylene separation, using propane and n-butane as desorbents, were obtained by simulation at 110 kPa and at four different temperatures: 298, 323, 348 and 373 K. For each desorbent, an operating point was selected, and the size of the required unit was presented for the complete separation of the two components of the mixture.
Original languageEnglish
Pages (from-to)148–155
Number of pages8
JournalCanadian Journal of Chemical Engineering
Volume92
Issue number1
Early online date17 May 2013
DOIs
Publication statusPublished - Jan 2014

Keywords

  • zeolite 13X
  • ethane
  • ethylene
  • simulated moving bed
  • molecular simulation
  • Monte Carlo

Fingerprint Dive into the research topics of 'From molecules to processes: molecular simulations applied to the design of simulated moving bed for ethane/ethylene separation'. Together they form a unique fingerprint.

  • Cite this