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Propagation of 3D Wave Packets to Study the Sieving of Helium Isotopes through Carbon-based Nanoporous Membranes

AutorGijón, Alfonso ; Hernández, Marta I. ; Campos-Martínez, José
Fecha de publicación22-mar-2017
CitaciónIX J2IFAM (2017)
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 work we present an accurate quantum-mechanical model to study the transmission of an atom through a periodic 2D membrane. The time-dependent Schrödinger equation is solved by propagating a 3D wave packet and, from the calculation of the flux through a surface separating the incident and trasmitted waves, transmission probabilities and rate coefficients are obtained. This method is applied to the transmission of 3He and 4He through the subnanometer pores of graphdiyne, using an optimized force field from ab initio calculations [1]. Results on transmission rate coefficients and selectivity ratios will be presented and compared with estimations based in transition state theory (TST) [2]. Some new clues for the design of an optimal pore for isotope separation will be suggested and discussed.
DescripciónIX Jornadas de Jóvenes Investigadores en Física Atómica y Molecular, Sevilla, 22 al 24 de marzo de 2017. -- https://j2ifam2017.wordpress.com/
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