Adsorption and separation of binary and ternary mixtures of SO2, CO2 and N2 by ordered carbon nanotube arrays: grand-canonical Monte Carlo simulations

Physical Chemistry Chemical Physics : PCCP
Mahshid RahimiFlorian Müller-Plathe

Abstract

The adsorption and separation behavior of SO2-CO2, SO2-N2 and CO2-N2 binary mixtures in bundles of aligned double-walled carbon nanotubes is investigated using the grand-canonical Monte Carlo (GCMC) method and ideal adsorbed solution theory. Simulations were performed at 303 K with nanotubes of 3 nm inner diameter and various intertube distances. The results showed that the packing with an intertube distance d = 0 has the highest selectivity for SO2-N2 and CO2-N2 binary mixtures. For the SO2-CO2 case, the optimum intertube distance for having the maximum selectivity depends on the applied pressure, so that at p < 0.8 bar d = 0 shows the highest selectivity and at 0.8 bar < p < 2.5 bar, the highest selectivity belongs to d = 0.5 nm. Ideal adsorbed solution theory cannot predict the adsorption of the binary systems containing SO2, especially when d = 0. As the intertube distance is increased, the ideal adsorbed solution theory based predictions become closer to those of GCMC simulations. Only in the case of CO2-N2, ideal adsorbed solution theory is everywhere in good agreement with simulations. In a ternary mixture of all three gases, the behavior of SO2 and CO2 remains similar to that in a SO2-CO2 binary mixture because of the w...Continue Reading

References

Oct 26, 2002·Physical Review Letters·Anastasios I SkoulidasDavid S Sholl
Jan 11, 2007·Langmuir : the ACS Journal of Surfaces and Colloids·Ravichandar BabaraoStanley I Sandler
Dec 9, 2008·Physical Chemistry Chemical Physics : PCCP·D D DoD Nicholson
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Jan 20, 2012·Physical Chemistry Chemical Physics : PCCP·Piotr Kowalczyk
Jul 7, 2012·The Journal of Physical Chemistry. B·James J CannonJunichiro Shiomi
Oct 3, 2015·The Journal of Chemical Physics·Mahshid RahimiFlorian Müller-Plathe

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Citations

Aug 22, 2016·The Journal of Chemical Physics·M I Romero-HermidaL Esquivias
Sep 15, 2020·Physical Chemistry Chemical Physics : PCCP·Giulia Magi Meconi, Ronen Zangi
Feb 6, 2017·The Journal of Chemical Physics·Manish Maurya, Jayant K Singh

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