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Optimization of the separation of sulfur hexafluoride and nitrogen by selective adsorption using monte carlo simulations
Author(s) -
Builes Santiago,
Roussel Thomas,
Vega Lourdes F.
Publication year - 2011
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.12312
Subject(s) - monte carlo method , adsorption , zeolite , nitrogen , materials science , sulfur hexafluoride , carbon fibers , thermodynamics , chemical engineering , chemistry , physics , organic chemistry , catalysis , composite material , composite number , statistics , mathematics , engineering
We present molecular simulations to find the optimal conditions for the separation by adsorption of SF 6 from a gaseous mixture with N 2 , a mixture of key interest in electrical applications. The effect of pore size, pressure, and mixture compositions on the selective adsorption of SF 6 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 SF 6 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 SF 6 from SF 6 /N 2 mixtures. © 2010 American Institute of Chemical Engineers AIChE J, 2011