Separations

Optimization of the separation of sulfur hexafluoride and nitrogen by selective adsorption using monte carlo simulations

  1. Santiago Builes1,2,
  2. Thomas Roussel2,
  3. Lourdes F. Vega1,2,*

Article first published online: 25 MAY 2010

DOI: 10.1002/aic.12312

Issue

AIChE Journal

AIChE Journal

Volume 57, Issue 4, pages 962–974, April 2011

Additional Information

How to Cite

Builes, S., Roussel, T. and Vega, L. F. (2011), Optimization of the separation of sulfur hexafluoride and nitrogen by selective adsorption using monte carlo simulations. AIChE J., 57: 962–974. doi: 10.1002/aic.12312

Author Information

  1. 1

    MATGAS Research Center (Carburos Metálicos/Air Products, CSIC, UAB), Campus de la UAB, 08193 Bellaterra, Spain

  2. 2

    Institut de Ciència de Materials de Barcelona, Consejo Superior de Investigaciones Científicas, (ICMAB-CSIC), Campus de la UAB, 08193 Bellaterra, Spain

*MATGAS Research Center (Carburos Metálicos/Air Products, CSIC, UAB), Campus de la UAB, 08193 Bellaterra, Spain

Publication History

  1. Issue published online: 10 MAR 2011
  2. Article first published online: 25 MAY 2010
  3. Manuscript Revised: 18 MAY 2010
  4. Manuscript Received: 25 SEP 2009

Funded by

  • Spanish Government. Grant Number: CTQ2008-05370/PPQ
  • NANOSELECT
  • CENIT SOST-CO2. Grant Number: CEN-2008-1027
  • Catalan Government. Grant Number: 2009SGR-666
  • MATGAS 2000 AIE

SEARCH

SEARCH BY CITATION

ARTICLE TOOLS

View Full Article (HTML) Get PDF (1141K)

Keywords:

  • separation by adsorption;
  • sulfur hexafluoride;
  • nitrogen, molecular simulations;
  • multisite force fields;
  • MCM-41;
  • zeolite-templated carbon materials

Abstract

We present molecular simulations to find the optimal conditions for the separation by adsorption of SF6 from a gaseous mixture with N2, a mixture of key interest in electrical applications. The effect of pore size, pressure, and mixture compositions on the selective adsorption of SF6 was investigated by using Grand Canonical Monte Carlo simulations with simple fluid models and a simplified model of MCM-41. Simulations performed with multisite fluid models confirm that general trends are predicted using simple models, including a maximum in SF6 selectivity for pore diameters around 1.1 nm. Simulations were also performed using two atomistic models of zeolite-templated carbon (ZTC), FAU-ZTC, and EMT-ZTC, materials with average pore sizes close to 1.1 nm, obtaining high selectivities for both materials. Selectivities for FAU-ZTC are approximately four times higher than the best materials published for this mixture separation, opening excellent opportunities to use it for recovering SF6 from SF6/N2 mixtures. © 2010 American Institute of Chemical Engineers AIChE J, 2011

View Full Article (HTML) Get PDF (1141K)