Artículo
Insensitivity in the pore size distribution of ultramicroporous carbon materials by CO2 adsorption
Cornette, Valeria Cecilia
; Villarroel Rocha, Jhonny
; Sapag, Manuel Karim
; Delgado Mons, Rodrigo Nahuel
; Toso, Juan Pablo; López, Raúl Horacio
Fecha de publicación:
30/10/2020
Editorial:
Pergamon-Elsevier Science Ltd
Revista:
Carbon
ISSN:
0008-6223
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Accurate quantification of ultramicropores is critical to optimizing and understanding the performance of carbon materials in many applications. The pore size distributions (PSD) were calculated from the CO2 adsorption isotherms by Non-local Density Functional Theory (NLDFT) and Grand Canonical Monte Carlo simulations (GCMC). The PSDs obtained using a pseudo-spherical potential for CO2 interaction have the same qualitative behavior, reporting several peaks in the ultramicroporous region. These results contradict the hypothesis that highly disordered microporous carbon materials have a widely distributed PSD without sharp spikes. In this work, we investigate the insensitivity in the characterization of different microporous materials and the origin of the artificial gaps that arise in models with pseudo-spherical potential (NLDFT and GCMC). Furthermore, we study the characterization of these materials using Monte Carlo simulations, which incorporate the multi-site model potential achieving improved PSDs.
Palabras clave:
ADSORPTION
,
MOLECULAR SIMULATION
,
PSD
,
ULTRAMICROPOROUS CARBONS
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Articulos(INFAP)
Articulos de INST. DE FISICA APLICADA "DR. JORGE ANDRES ZGRABLICH"
Articulos de INST. DE FISICA APLICADA "DR. JORGE ANDRES ZGRABLICH"
Citación
Cornette, Valeria Cecilia; Villarroel Rocha, Jhonny; Sapag, Manuel Karim; Delgado Mons, Rodrigo Nahuel; Toso, Juan Pablo; et al.; Insensitivity in the pore size distribution of ultramicroporous carbon materials by CO2 adsorption; Pergamon-Elsevier Science Ltd; Carbon; 168; 30-10-2020; 508-514
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