Flue gas adsorption by single-wall carbon nanotubes: A Monte Carlo study
- Departamento de Química Física, Facultad de Ciencias, Universidad de Cádiz, Campus Río San Pedro s/n, 11510 Puerto Real (Spain)
- Departamento de Física Atómica, Molecular y Nuclear, Área de Física Teórica, Universidad de Sevilla, Av. Reina Mercedes s/n, 41012 Sevilla (Spain)
- Departamento de Física Condensada, Universidad de Sevilla, Av. Reina Mercedes s/n, 41012 Sevilla (Spain)
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.
- OSTI ID:
- 22678926
- Journal Information:
- Journal of Chemical Physics, Vol. 145, Issue 7; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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