Combined atomistic simulation and quasielastic neutron scattering study of the low-temperature dynamics of hydrogen and deuterium confined in NaX zeolite

Pantatosaki, E; Papadopoulos, GK; Jobic, H; Theodorou, DN

dc.contributor.author	Pantatosaki, E	en
dc.contributor.author	Papadopoulos, GK	en
dc.contributor.author	Jobic, H	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:28:03Z
dc.date.available	2014-03-01T01:28:03Z
dc.date.issued	2008	en
dc.identifier.issn	1520-6106	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/18682
dc.subject	Atomistic Simulation	en
dc.subject	Low Temperature	en
dc.subject	Neutron Scattering	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	Computational methods	en
dc.subject.other	Computer simulation	en
dc.subject.other	Concentration (process)	en
dc.subject.other	Deuterium	en
dc.subject.other	Hydrogen	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Neutron diffraction	en
dc.subject.other	Neutron scattering	en
dc.subject.other	Neutrons	en
dc.subject.other	Nonmetals	en
dc.subject.other	Quantum chemistry	en
dc.subject.other	Silicate minerals	en
dc.subject.other	Sodium	en
dc.subject.other	Sorption	en
dc.subject.other	Atomistic simulation	en
dc.subject.other	Experimental measurements	en
dc.subject.other	Faujasite type zeolites	en
dc.subject.other	Low temperatures	en
dc.subject.other	Molecular dynamics computer simulations	en
dc.subject.other	Nano structuring	en
dc.subject.other	NaX zeolite	en
dc.subject.other	Phase concentration	en
dc.subject.other	Quasi-elastic neutron scattering	en
dc.subject.other	Sorbate	en
dc.subject.other	Sorption thermodynamics	en
dc.subject.other	X-ray diffraction	en
dc.subject.other	Dynamics	en
dc.title	Combined atomistic simulation and quasielastic neutron scattering study of the low-temperature dynamics of hydrogen and deuterium confined in NaX zeolite	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/jp8018342	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp8018342	en
heal.language	English	en
heal.publicationDate	2008	en
heal.abstract	A direct comparison of quasielastic neutron scattering experimental measurements and molecular dynamics computer simulations is carried out for the first time for hydrogen and deuterium confined in the nanostructure of faujasite type zeolites at a temperature of 100 K, in order to investigate the dependence of sorption thermodynamics and sorbate dynamics on the sorbed phase concentration. The charged crystal framework of NaX is digitally reconstructed based on X-ray diffraction spectra, with the compensating Na+ positions determined by neutron diffraction data. For the quantum statistical mechanical description of the guest-guest and guest-zeolite interactions, the temperature-dependent effective potential of Feynman and Hibbs is employed, resulting from an approximation to the quantum mechanical path integral formulation of the motion. Computer simulation and neutron scattering are found in satisfactory agreement, both exhibiting a slight increase of the self-diffusivity and a maximum in the transport diffusivity as a function of sorbate loading. Our findings are further elaborated on the basis of the quasichemical mean field theory in conjunction with a model for surface transport due to Reed and Ehrlich, through which the computed and measured dynamical behavior can be related to the strength of interactions between the sorbate molecules. © 2008 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of Physical Chemistry B	en
dc.identifier.doi	10.1021/jp8018342	en
dc.identifier.isi	ISI:000259140600033	en
dc.identifier.volume	112	en
dc.identifier.issue	37	en
dc.identifier.spage	11708	en
dc.identifier.epage	11715	en