English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/128744
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:

Transmission of Helium Isotopes through Graphdiyne Pores: Tunneling versus Zero Point Energy Effects

AutorHernández, Marta I. ; Bartolomei, Massimiliano ; Bartolomei, Massimiliano ; Campos-Martínez, José
Fecha de publicación8-oct-2015
EditorAmerican Chemical Society
CitaciónJournal of Physical Chemical A, 119 (43): 10743–10749 (2015)
ResumenRecent progress in the production of new two-dimensional (2D) nanoporous materials is attracting considerable interest for applications to isotope separation in gases. In this paper we report a computational study of the transmission of 4 He and 3 He through the (subnanometer) pores of graphdiyne, a recently synthesized 2D carbon material. The He−graphdiyne interaction is represented by a force field parametrized upon ab initio calculations, and the 4 He/3 He selectivity is analyzed by tunneling-corrected transition state theory. We have found that both zero point energy (of the in-pore degrees of freedom) and tunneling effects play an extraordinary role at low temperatures (≈20−30 K). However, both quantum features work in opposite directions in such a way that the selectivity ratio does not reach an acceptable value. Nevertheless, the efficiency of zero point energy is in general larger, so that 4 He tends to diffuse faster than 3 He through the graphdiyne membrane, with a maximum performance at 23 K. Moreover, it is found that the transmission rates are too small in the studied temperature range, precluding practical applications. It is concluded that the role of the in-pore degrees of freedom should be included in computations of the transmission probabilities of molecules through nanoporous materials. © 2015 American Chemical Society
Descripción7 pags.; 7 figs.; 1 tab.
Versión del editorhttp://dx.doi.org/10.1021/acs.jpca.5b08485
Aparece en las colecciones: (CFMAC-IFF) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
Transmission.pdf259,84 kBAdobe PDFVista previa
Mostrar el registro completo

Artículos relacionados:

NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.