Characterization of nanoporous carbons by combining CO2 and H2 sorption data with the Monte Carlo simulations

Konstantakou, M; Steriotis, ThA; Papadopoulos, GK; Kainourgiakis, M; Kikkinides, ES; Stubos, AK

dc.contributor.author	Konstantakou, M	en
dc.contributor.author	Steriotis, ThA	en
dc.contributor.author	Papadopoulos, GK	en
dc.contributor.author	Kainourgiakis, M	en
dc.contributor.author	Kikkinides, ES	en
dc.contributor.author	Stubos, AK	en
dc.date.accessioned	2014-03-01T01:26:01Z
dc.date.available	2014-03-01T01:26:01Z
dc.date.issued	2007	en
dc.identifier.issn	0169-4332	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/17876
dc.subject	Activated carbons	en
dc.subject	GCMC simulations	en
dc.subject	Pore size distribution	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Materials Science, Coatings & Films	en
dc.subject.classification	Physics, Applied	en
dc.subject.classification	Physics, Condensed Matter	en
dc.subject.other	Activated carbon	en
dc.subject.other	Adsorption isotherms	en
dc.subject.other	Computer simulation	en
dc.subject.other	Microporous materials	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Pore size	en
dc.subject.other	Experimental isotherms	en
dc.subject.other	GCMC simulations	en
dc.subject.other	Nanoporous carbons	en
dc.subject.other	Nanopores	en
dc.title	Characterization of nanoporous carbons by combining CO2 and H2 sorption data with the Monte Carlo simulations	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/j.apsusc.2006.12.053	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.apsusc.2006.12.053	en
heal.language	English	en
heal.publicationDate	2007	en
heal.abstract	The Monte Carlo method in its grand ensemble variant (GCMC) it; used in combination with experimental data in order to characterize microporous carbons and obtain the optimal pore size distribution (PSD). In particular, the method is applied in the case of AX-21 carbon. Adsorption isotherms of CO2 (253 and 298 K) and H, (77 K) up to 20 bar have been measured, while the computed isotherms resulted from the GCMC simulations for several pore widths up to 3.0 nm. For the case of H-2 at 77 K quantum corrections were introduced with the application of the Feynman-Hibbs (FH) effective potential. The adsorption isotherms were used either individually or in a combined manner in order to deduce PSDs and their reliability was examined by the ability to predict the experimental adsorption isotherms. The combined approach was found to be capable of reproducing more accurately all the available experimental isotherms. (c) 2007 Elsevier B.V. All rights reserved.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Applied Surface Science	en
dc.identifier.doi	10.1016/j.apsusc.2006.12.053	en
dc.identifier.isi	ISI:000246544300029	en
dc.identifier.volume	253	en
dc.identifier.issue	13 SPEC. ISS.	en
dc.identifier.spage	5715	en
dc.identifier.epage	5720	en