Atomistic simulation of sorption in model pores with reduced spatial periodicity

Pantatosaki, E; Papaioannou, A; Stubos, AK; Papadopoulos, GK

dc.contributor.author	Pantatosaki, E	en
dc.contributor.author	Papaioannou, A	en
dc.contributor.author	Stubos, AK	en
dc.contributor.author	Papadopoulos, GK	en
dc.date.accessioned	2014-03-01T01:25:58Z
dc.date.available	2014-03-01T01:25:58Z
dc.date.issued	2007	en
dc.identifier.issn	0169-4332	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/17846
dc.subject	Adsorption	en
dc.subject	Carbon dioxide	en
dc.subject	Ewald technique	en
dc.subject	Grand canonical Monte Carlo	en
dc.subject	Graphite nanopores	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	Adsorption	en
dc.subject.other	Graphite	en
dc.subject.other	Isotherms	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Nanopores	en
dc.subject.other	Size distribution	en
dc.subject.other	Coulomb summation	en
dc.subject.other	Ewald techniques	en
dc.subject.other	Pore systems	en
dc.subject.other	Carbon dioxide	en
dc.title	Atomistic simulation of sorption in model pores with reduced spatial periodicity	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/j.apsusc.2006.12.074	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.apsusc.2006.12.074	en
heal.language	English	en
heal.publicationDate	2007	en
heal.abstract	Grand Canonical Monte Carlo (GCMC) was used to study the sorption thermodynamics of carbon dioxide in model graphite slit-like pores and nanotubes by means of the Ewald technique, suitably adapted for the computation of long range (electrostatic) interactions of sorbates confined in pore systems exhibiting reduced periodicity in space. The computed thereby micropore size distributions extracted via mathematical elaboration of the simulation results with respect to real graphitic materials, reproduced successfully the experimentally measured isotherms of carbon dioxide in these materials at various temperatures. In the case of nanotubes, a direct Coulomb summation over a large number of periodic images proved to be a sufficient approximation leading to excellent agreement between the simulated and measured 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.2006.12.074	en
dc.identifier.isi	ISI:000246544300008	en
dc.identifier.volume	253	en
dc.identifier.issue	13 SPEC. ISS.	en
dc.identifier.spage	5606	en
dc.identifier.epage	5609	en