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Author Romero-Hermida, M. I. ♦ Romero-Enrique, J. M. ♦ Morales-Flórez, V. ♦ Esquivias, L.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ADSORPTION ♦ CAPACITY ♦ CARBON DIOXIDE ♦ CARBON NANOTUBES ♦ COMPUTERIZED SIMULATION ♦ EXPERIMENTAL DATA ♦ GASES ♦ MONTE CARLO METHOD ♦ POWER PLANTS
Abstract Adsorption of flue gases by single-wall carbon nanotubes (SWCNT) has been studied by means of Monte Carlo simulations. The flue gas is modeled as a ternary mixture of N{sub 2}, CO{sub 2}, and O{sub 2}, emulating realistic compositions of the emissions from power plants. The adsorbed flue gas is in equilibrium with a bulk gas characterized by temperature T, pressure p, and mixture composition. We have considered different SWCNTs with different chiralities and diameters in a range between 7 and 20 Å. Our results show that the CO{sub 2} adsorption properties depend mainly on the bulk flue gas thermodynamic conditions and the SWCNT diameter. Narrow SWCNTs with diameter around 7 Å show high CO{sub 2} adsorption capacity and selectivity, but they decrease abruptly as the SWCNT diameter is increased. For wide SWCNT, CO{sub 2} adsorption capacity and selectivity, much smaller in value than for the narrow case, decrease mildly with the SWCNT diameter. In the intermediate range of SWCNT diameters, the CO{sub 2} adsorption properties may show a peculiar behavior, which depend strongly on the bulk flue gas conditions. Thus, for high bulk CO{sub 2} concentrations and low temperatures, the CO{sub 2} adsorption capacity remains high in a wide range of SWCNT diameters, although the corresponding selectivity is moderate. We correlate these findings with the microscopic structure of the adsorbed gas inside the SWCNTs.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-08-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 145
Issue Number 7


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