Micropore size distributions from CO2 using grand canonical Monte Carlo at ambient temperatures: Cylindrical versus slit pore geometries

Pantatosaki, E; Psomadopoulos, D; Steriotis, T; Stubos, AK; Papaioannou, A; Papadopoulos, GK

dc.contributor.author	Pantatosaki, E	en
dc.contributor.author	Psomadopoulos, D	en
dc.contributor.author	Steriotis, T	en
dc.contributor.author	Stubos, AK	en
dc.contributor.author	Papaioannou, A	en
dc.contributor.author	Papadopoulos, GK	en
dc.date.accessioned	2014-03-01T02:42:52Z
dc.date.available	2014-03-01T02:42:52Z
dc.date.issued	2004	en
dc.identifier.issn	0927-7757	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/31114
dc.subject	CO2 adsorption	en
dc.subject	Grand canonical Monte Carlo simulations	en
dc.subject	Microporous carbon characterization	en
dc.subject	Pore size distribution	en
dc.subject	Slit and cylindrical pores	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	Geometry	en
dc.subject.other	Graphite	en
dc.subject.other	Isotherms	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Particle size analysis	en
dc.subject.other	Porous materials	en
dc.subject.other	Thermal effects	en
dc.subject.other	Micropore size distribution	en
dc.subject.other	Microporous carbon	en
dc.subject.other	Molecular packing	en
dc.subject.other	Carbon dioxide	en
dc.subject.other	carbon dioxide	en
dc.subject.other	graphite	en
dc.subject.other	adsorption kinetics	en
dc.subject.other	conference paper	en
dc.subject.other	environmental temperature	en
dc.subject.other	geometry	en
dc.subject.other	isotherm	en
dc.subject.other	mathematical analysis	en
dc.subject.other	molecular interaction	en
dc.subject.other	Monte Carlo method	en
dc.subject.other	porosity	en
dc.subject.other	pressure gradient	en
dc.subject.other	priority journal	en
dc.subject.other	temperature dependence	en
dc.title	Micropore size distributions from CO2 using grand canonical Monte Carlo at ambient temperatures: Cylindrical versus slit pore geometries	en
heal.type	conferenceItem	en
heal.identifier.primary	10.1016/j.colsurfa.2004.04.026	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.colsurfa.2004.04.026	en
heal.language	English	en
heal.publicationDate	2004	en
heal.abstract	The Monte Carlo method was used in its grand ensemble variant (GCMC) in combination with CO2 experimental isotherm data at ambient temperatures (298 and 308 K), in order to characterize microporous carbons and obtain the corresponding slit and cylindrical pore size distributions (PSD). In particular, the CO2 densities at 298 and 308 K, inside single, slit-shaped as well as cylindrical, graphitic pores of given dimensions were found on the basis of GCMC for pressures ranging from 1 to 10 bar. Significant differences of the adsorption characteristics of slit-shaped and cylindrical pores were observed and were attributed to different molecular packing originating from the different confinement geometries. Consequently, the optimal PSDs for slits and cylinders for which the best match is obtained between computed and measured isotherms were determined. Comparisons were made between the PSDs found for the same carbon sample for different pore geometries, and conclusions concerning the applicability of the method and the reliability of the resulting micropore size distributions were drawn. (C) 2004 Elsevier B.V. All rights reserved.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Colloids and Surfaces A: Physicochemical and Engineering Aspects	en
dc.identifier.doi	10.1016/j.colsurfa.2004.04.026	en
dc.identifier.isi	ISI:000223714100018	en
dc.identifier.volume	241	en
dc.identifier.issue	1-3	en
dc.identifier.spage	127	en
dc.identifier.epage	135	en