From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. I. Structure of the algorithm

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	2014-03-01T01:58:43Z
dc.date.available	2014-03-01T01:58:43Z
dc.date.issued	2009	en
dc.identifier.issn	00219606	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/28708
dc.subject.other	Atomistic simulations	en
dc.subject.other	Cell model	en
dc.subject.other	Coarse-grained	en
dc.subject.other	Interacting molecules	en
dc.subject.other	Local interactions	en
dc.subject.other	Memory effects	en
dc.subject.other	Thermodynamic model	en
dc.subject.other	Adsorption properties	en
dc.subject.other	Canonical ensemble	en
dc.subject.other	Self-diffusion coefficients	en
dc.subject.other	Single-cell models	en
dc.subject.other	Static and dynamic	en
dc.subject.other	Zeolite NaA	en
dc.subject.other	Adsorbates	en
dc.subject.other	Adsorption	en
dc.subject.other	Automata theory	en
dc.subject.other	Cellular automata	en
dc.subject.other	Flame resistance	en
dc.subject.other	Microporosity	en
dc.subject.other	Pattern recognition systems	en
dc.subject.other	Silicate minerals	en
dc.subject.other	Thermodynamic properties	en
dc.subject.other	Translation (languages)	en
dc.subject.other	Transport properties	en
dc.subject.other	Zeolites	en
dc.subject.other	Mean field theory	en
dc.subject.other	Sulfur compounds	en
dc.subject.other	Thermodynamics	en
dc.subject.other	Xenon	en
dc.subject.other	Microporous materials	en
dc.title	From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. I. Structure of the algorithm	en
heal.type	journalArticle	en
heal.identifier.primary	10.1063/1.3267635	en
heal.identifier.secondary	234703	en
heal.identifier.secondary	http://dx.doi.org/10.1063/1.3267635	en
heal.publicationDate	2009	en
heal.abstract	In the study of adsorption of simple adsorbates in microporous materials like zeolites, thermodynamic models of small grand-canonical cells with very local interactions [e.g., see K. G. Ayappa, J. Chem. Phys. 111, 4736 (1999)] have been proven to be able to produce thermodynamic properties in very good agreement with the results of experiments and atomistic simulations. In this paper we present in details the structure and implementation of a thermodynamic partitioning cellular automaton (PCA) devised as a dynamical version of thermodynamic cell models and proposed as an easy environment to perform coarse-grained simulations of adsorption/diffusion of simple interacting molecules in microporous materials. Local evolution rules and memory effects are introduced to make our PCA able to complete the static picture provided by thermodynamic cell models with the simulation of transport properties. © 2009 American Institute of Physics.	en
heal.journalName	Journal of Chemical Physics	en
dc.identifier.doi	10.1063/1.3267635	en
dc.identifier.volume	131	en
dc.identifier.issue	23	en