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Title: Flue gas adsorption by single-wall carbon nanotubes: A Monte Carlo study

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 rangemore » of SWCNT diameters, although the corresponding selectivity is moderate. We correlate these findings with the microscopic structure of the adsorbed gas inside the SWCNTs.« less

Authors:
 [1];  [2]; ;  [3]
  1. Departamento de Química Física, Facultad de Ciencias, Universidad de Cádiz, Campus Río San Pedro s/n, 11510 Puerto Real (Spain)
  2. Departamento de Física Atómica, Molecular y Nuclear, Área de Física Teórica, Universidad de Sevilla, Av. Reina Mercedes s/n, 41012 Sevilla (Spain)
  3. Departamento de Física Condensada, Universidad de Sevilla, Av. Reina Mercedes s/n, 41012 Sevilla (Spain)
Publication Date:
OSTI Identifier:
22678926
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 7; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; CAPACITY; CARBON DIOXIDE; CARBON NANOTUBES; COMPUTERIZED SIMULATION; EXPERIMENTAL DATA; GASES; MONTE CARLO METHOD; POWER PLANTS

Citation Formats

Romero-Hermida, M. I., Departamento de Física Condensada, Universidad de Sevilla, Av. Reina Mercedes s/n, 41012 Sevilla, Romero-Enrique, J. M., Morales-Flórez, V., Esquivias, L., and Instituto de Ciencia de Materiales de Sevilla. Flue gas adsorption by single-wall carbon nanotubes: A Monte Carlo study. United States: N. p., 2016. Web. doi:10.1063/1.4961023.
Romero-Hermida, M. I., Departamento de Física Condensada, Universidad de Sevilla, Av. Reina Mercedes s/n, 41012 Sevilla, Romero-Enrique, J. M., Morales-Flórez, V., Esquivias, L., & Instituto de Ciencia de Materiales de Sevilla. Flue gas adsorption by single-wall carbon nanotubes: A Monte Carlo study. United States. https://doi.org/10.1063/1.4961023
Romero-Hermida, M. I., Departamento de Física Condensada, Universidad de Sevilla, Av. Reina Mercedes s/n, 41012 Sevilla, Romero-Enrique, J. M., Morales-Flórez, V., Esquivias, L., and Instituto de Ciencia de Materiales de Sevilla. 2016. "Flue gas adsorption by single-wall carbon nanotubes: A Monte Carlo study". United States. https://doi.org/10.1063/1.4961023.
@article{osti_22678926,
title = {Flue gas adsorption by single-wall carbon nanotubes: A Monte Carlo study},
author = {Romero-Hermida, M. I. and Departamento de Física Condensada, Universidad de Sevilla, Av. Reina Mercedes s/n, 41012 Sevilla and Romero-Enrique, J. M. and Morales-Flórez, V. and Esquivias, L. and Instituto de Ciencia de Materiales de Sevilla},
abstractNote = {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.},
doi = {10.1063/1.4961023},
url = {https://www.osti.gov/biblio/22678926}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 7,
volume = 145,
place = {United States},
year = {2016},
month = {8}
}