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Issue 5, 2016
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Adsorption and separation of binary and ternary mixtures of SO2, CO2 and N2 by ordered carbon nanotube arrays: grand-canonical Monte Carlo simulations

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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 weak interaction between N2 molecules and CNTs.

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

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Publication details

The article was received on 20 Oct 2015, accepted on 11 Jan 2016 and first published on 11 Jan 2016


Article type: Paper
DOI: 10.1039/C5CP06377A
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Phys. Chem. Chem. Phys., 2016,18, 4112-4120
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    Adsorption and separation of binary and ternary mixtures of SO2, CO2 and N2 by ordered carbon nanotube arrays: grand-canonical Monte Carlo simulations

    M. Rahimi, J. K. Singh and F. Müller-Plathe, Phys. Chem. Chem. Phys., 2016, 18, 4112
    DOI: 10.1039/C5CP06377A

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