Diffusion via space discretization method to study the concentration dependence of self-diffusivity under confinement

Sant, M; Papadopoulos, GK; Theodorou, DN

dc.contributor.author	Sant, M	en
dc.contributor.author	Papadopoulos, GK	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:33:09Z
dc.date.available	2014-03-01T01:33:09Z
dc.date.issued	2010	en
dc.identifier.issn	0021-9606	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/20352
dc.subject	carbon compounds	en
dc.subject	Markov processes	en
dc.subject	organic compounds	en
dc.subject	self-diffusion	en
dc.subject	zeolites	en
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	Concentration dependence	en
dc.subject.other	Diffusivities	en
dc.subject.other	Markov process model	en
dc.subject.other	Model parameters	en
dc.subject.other	Novel methods	en
dc.subject.other	Periodic media	en
dc.subject.other	Physical meanings	en
dc.subject.other	Pore networks	en
dc.subject.other	Second orders	en
dc.subject.other	Self-diffusion coefficients	en
dc.subject.other	Self-diffusivity	en
dc.subject.other	Space discretizations	en
dc.subject.other	Two parameter	en
dc.subject.other	Unique decomposition	en
dc.subject.other	Carbon dioxide	en
dc.subject.other	Concentration (process)	en
dc.subject.other	Discrete event simulation	en
dc.subject.other	Markov processes	en
dc.subject.other	Methane	en
dc.subject.other	Diffusion	en
dc.title	Diffusion via space discretization method to study the concentration dependence of self-diffusivity under confinement	en
heal.type	journalArticle	en
heal.identifier.primary	10.1063/1.3370344	en
heal.identifier.secondary	http://dx.doi.org/10.1063/1.3370344	en
heal.identifier.secondary	134108	en
heal.language	English	en
heal.publicationDate	2010	en
heal.abstract	The concentration dependence of self-diffusivity is investigated by means of a novel method, extending our previously developed second-order Markov process model to periodic media. Introducing the concept of minimum-crossing surface, we obtain a unique decomposition of the self-diffusion coefficient into two parameters with specific physical meanings. Two case studies showing a maximum in self-diffusivity as a function of concentration are investigated, along with two cases where such a maximum cannot be present. Subsequently, the method is applied to the large cavity pore network of the ITQ-1 (Mobil tWenty tWo, MWW) zeolite for methane (displaying a maximum in self-diffusivity) and carbon dioxide (no maximum), explaining the diffusivity trend on the basis of the evolution of the model parameters as a function of concentration. © 2010 American Institute of Physics.	en
heal.publisher	AMER INST PHYSICS	en
heal.journalName	Journal of Chemical Physics	en
dc.identifier.doi	10.1063/1.3370344	en
dc.identifier.isi	ISI:000276972600010	en
dc.identifier.volume	132	en
dc.identifier.issue	13	en