From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. II. Static and dynamic properties

Pazzona, FG; Demontis, P; Suffritti, GB

dc.contributor.author	Pazzona, FG	en
dc.contributor.author	Demontis, P	en
dc.contributor.author	Suffritti, GB	en
dc.date.accessioned	2014-03-01T01:58:53Z
dc.date.available	2014-03-01T01:58:53Z
dc.date.issued	2009	en
dc.identifier.issn	0021-9606	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/28772
dc.subject	adsorbed layers	en
dc.subject	cellular automata	en
dc.subject	chemical potential	en
dc.subject	porous materials	en
dc.subject	self-diffusion	en
dc.subject	surface diffusion	en
dc.subject	thermodynamics	en
dc.subject	xenon	en
dc.subject	zeolites	en
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	MOLECULAR-DYNAMICS	en
dc.subject.other	MONTE-CARLO	en
dc.subject.other	LATTICE-GAS	en
dc.subject.other	DETAILED BALANCE	en
dc.subject.other	MEAN-FIELD	en
dc.subject.other	SIMULATIONS	en
dc.subject.other	ADSORPTION	en
dc.subject.other	DIFFUSIVITIES	en
dc.subject.other	DEPENDENCE	en
dc.subject.other	SYSTEMS	en
dc.title	From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. II. Static and dynamic properties	en
heal.type	journalArticle	en
heal.identifier.secondary	234704	en
heal.language	English	en
heal.publicationDate	2009	en
heal.abstract	In this second paper we exploit our thermodynamic partitioning cellular automaton (PCA) developed in Paper I [Pazzona , J. Chem. Phys. 131, 234703 (2009)] to study interacting molecules adsorbed in microporous materials. We present a mean-field theory of the single cell model at equilibrium followed by a detailed description of the procedure we propose to calculate the chemical potential in the canonical ensemble. Finally we use our approach to simulate transport properties starting from the parameterization devised by Ayappa [J. Chem. Phys. 111, 4736 (1999)] to reproduce the adsorption properties of xenon in zeolite NaA. We report how the correlations included in the PCA evolution rule affect the estimated self-diffusion coefficient.	en
heal.publisher	AMER INST PHYSICS	en
heal.journalName	JOURNAL OF CHEMICAL PHYSICS	en
dc.identifier.isi	ISI:000273036300035	en
dc.identifier.volume	131	en
dc.identifier.issue	23	en