The structure of adsorbed CO2 in slitlike micropores at low and high temperature and the resulting micropore size distribution based on GCMC simulations

Samios, S; Stubos, AK; Papadopoulos, GK; Kanellopoulos, NK; Rigas, F

dc.contributor.author	Samios, S	en
dc.contributor.author	Stubos, AK	en
dc.contributor.author	Papadopoulos, GK	en
dc.contributor.author	Kanellopoulos, NK	en
dc.contributor.author	Rigas, F	en
dc.date.accessioned	2014-03-01T01:15:56Z
dc.date.available	2014-03-01T01:15:56Z
dc.date.issued	2000	en
dc.identifier.issn	0021-9797	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/13832
dc.subject	micropore size distribution	en
dc.subject	Monte Carlo simulations	en
dc.subject	CO2 adsorption	en
dc.subject	microporous media characterization	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	CANONICAL MONTE-CARLO	en
dc.subject.other	LENNARD-JONES MIXTURES	en
dc.subject.other	DENSITY-FUNCTIONAL THEORY	en
dc.subject.other	PORE-SIZE	en
dc.subject.other	CARBON-DIOXIDE	en
dc.subject.other	NITROGEN ADSORPTION	en
dc.subject.other	COMPUTER-SIMULATION	en
dc.subject.other	METHANE	en
dc.subject.other	FLUIDS	en
dc.subject.other	ETHANE	en
dc.title	The structure of adsorbed CO2 in slitlike micropores at low and high temperature and the resulting micropore size distribution based on GCMC simulations	en
heal.type	journalArticle	en
heal.identifier.primary	10.1006/jcis.1999.6683	en
heal.identifier.secondary	http://dx.doi.org/10.1006/jcis.1999.6683	en
heal.language	English	en
heal.publicationDate	2000	en
heal.abstract	The Monte Carlo method is used in its grand ensemble variant in combination with CO2 experimental isotherm data at low (195.5 K) and high temperatures (at 298 and 308 K, i.e., slightly below and above the CO2 critical temperature, respectively) to characterize microporous carbons and obtain the corresponding pore size distribution (PSD). Specifically, the CO2 density inside a single, slit-shaped, graphitic pore of given width is found on the basis of grand canonical Monte Carlo (GCMC) simulations for a predefined temperature and different relative pressures. The simulation results provide useful insights concerning the densification process in the micropores and the structure of the CO2 molecules packing in the individual pores as the temperature or pressure changes from 195.5 K to ambient or from very low to 70 bar, respectively. Effects of temperature, pore size, quadrupole interactions, and molecule elongation on the local density profile within the pore are examined and discussed. In an additional step, we determine the optimal PSD for which the best match is obtained between computed and measured CO2 isotherms, Comparisons are made between the PSDs found for the same carbon sample at low and high temperatures and conclusions are drawn concerning the applicability of the method and the reliability of the resulting micropore size distributions, (C) 2000 Academic Press.	en
heal.publisher	ACADEMIC PRESS INC	en
heal.journalName	JOURNAL OF COLLOID AND INTERFACE SCIENCE	en
dc.identifier.doi	10.1006/jcis.1999.6683	en
dc.identifier.isi	ISI:000086469500008	en
dc.identifier.volume	224	en
dc.identifier.issue	2	en
dc.identifier.spage	272	en
dc.identifier.epage	290	en