Sorption thermodynamics of CO2, CH4, and their mixtures in the ITQ-1 zeolite as revealed by molecular simulations

Leyssale, J-M; Papadopoulos, GK; Theodorou, DN

dc.contributor.author	Leyssale, J-M	en
dc.contributor.author	Papadopoulos, GK	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:25:11Z
dc.date.available	2014-03-01T01:25:11Z
dc.date.issued	2006	en
dc.identifier.issn	1520-6106	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/17580
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	Carbon dioxide	en
dc.subject.other	Computer simulation	en
dc.subject.other	Methane	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Phase composition	en
dc.subject.other	Thermodynamics	en
dc.subject.other	Zeolites	en
dc.subject.other	Gas mixtures	en
dc.subject.other	Henry law	en
dc.subject.other	Molecular simulations	en
dc.subject.other	Mixtures	en
dc.title	Sorption thermodynamics of CO2, CH4, and their mixtures in the ITQ-1 zeolite as revealed by molecular simulations	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/jp064918	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp064918	en
heal.language	English	en
heal.publicationDate	2006	en
heal.abstract	The thermodynamic properties and siting of carbon dioxide and methane sorbed in the siliceous form of zeolite MCM-22, ITQ-1, were studied by means of grand canonical Monte Carlo simulation. ITQ-1 comprises two independent pore systems of different geometry. It was found to be CO2-selective toward CO2/CH4 gas mixtures, its equilibrium selectivity being distinctly higher in its sinusoidal channel pore system than in the large cavity system over a wide range of pressures starting from the Henry law regime, at the three temperatures considered. A maximum in selectivity is observed at low temperature, high pressure, and methane-rich gas-phase composition. © 2006 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of Physical Chemistry B	en
dc.identifier.doi	10.1021/jp064918	en
dc.identifier.isi	ISI:000241905700063	en
dc.identifier.volume	110	en
dc.identifier.issue	45	en
dc.identifier.spage	22742	en
dc.identifier.epage	22753	en