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

The Journal of Physical Chemistry. B
Evangelia PantatosakiDoros N Theodorou

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 c...Continue Reading

References

Oct 26, 2002·Physical Review Letters·Anastasios I SkoulidasDavid S Sholl
Sep 10, 2004·Journal of the American Chemical Society·Sofía CaleroTheo L M Maesen
Dec 31, 2005·Physical Review Letters·A V Anil Kumar, Suresh K Bhatia
Aug 18, 2006·The Journal of Physical Chemistry. B·A V Anil KumarSuresh K Bhatia
Feb 28, 2007·Langmuir : the ACS Journal of Surfaces and Colloids·Piotr KowalczykSuresh K Bhatia

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Citations

Aug 14, 2015·The Journal of Physical Chemistry Letters·Piotr KowalczykThomas F Miller
Oct 24, 2020·Physical Chemistry Chemical Physics : PCCP·Bastien RadolaJean Pierre Bellat
Feb 2, 2010·The Journal of Physical Chemistry. B·Evangelia PantatosakiGeorge K Papadopoulos
Jul 9, 2013·Journal of Chemical Theory and Computation·Piotr KowalczykGeorge K Papadopoulos
Apr 26, 2019·ACS Applied Materials & Interfaces·Julio Perez-CarbajoSofia Calero

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