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MONTE CARLO SIMULATIONS OF CO2 SORPTION IN NANOPOROUSCARBONS

Volume 1, Edição 3, 2010, pp. 205-213
DOI: 10.1615/SpecialTopicsRevPorousMedia.v1.i3.20
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RESUMO

The behavior of fluids confined in narrow pores and cavities is of significant interest for several applications including separation processes, removal of various pollutants, and gas storage. Molecular simulations based on the grand canonical Monte Carlo (GCMC) technique have been established over the last decade as a reliable tool for the generation of sorption isotherms in nanoporous carbons. In the present work, GCMC simulations are employed for the estimation of the density of CO2 in energetically smooth carbon slit-shaped and cylindrical pore models for predefined temperatures and ranges of relative pressures. The results (adsorption isotherms, local fluid density, and gas molecule orientation profiles) provide valuable information concerning the densification process in the nanopores and the configuration of the gas molecules packing in the individual pores at various pressure levels. The calculations are performed for three selected temperatures (195.5, 253, and 273 K). Significant differences in the adsorption behavior are observed regarding the shape of the adsorption isotherms between the three temperatures and the two pore geometries (slits versus cylinders). Furthermore, the hysteresis loop is observed during adsorption and desorption, a characteristic feature whose exact shape depends directly on the pore width and geometry.

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