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Quantum-Mechanical Simulations of the Transport of Atoms through Nanoporous Membranes

AutorCampos-Martínez, José ; Gijón, Alfonso ; Hernández, Marta I.
Fecha de publicación17-jul-2017
EditorReal Sociedad Española de Física
CitaciónXXXVI Reunión Bienal de la Real Sociedad Española de Física (2017)
ResumenTwo-dimensional (2D) membranes composed by (sub-)nanometer pores are allowing gas separation applications at the molecular level[1]. Confinement provided by these pores can enhance quantum effects in the dynamics of light atoms and molecules, such as zero point energy (ZPE) and tunneling. As these effects are mass-dependent, they might be used for isotopic separation (quantum sieving). There is a large literature where these processes are studied by means of classical dynamics with quantum corrections or approximate quantum models. We believe that accurate quantum-mechanical calculations are crucial to assess the reliability of the more approximate methods. For instance, ZPE and tunneling work in opposite directions: while tunneling increases the transmission rate of a given species, ZPE causes the opposite effect since it involves a higher ¿effective¿ potential barrier. Thus, accurate calculations are needed to account for the delicate balance between the above mentioned quantum features and to search for another quantum effects that might play a role in the overall process. In this contribution we present simulations for the transmission of an atom through a rigid periodic 2D membrane using a recently reported three-dimensional wave packet (WP3D) propagation treatment[2]. Transmission probabilities and rate coefficients are presented for the transport of 3He and 4He through graphdiyne[3] as well as through a holey graphene model[4]. Results are compared with tunneling-corrected transition state theory (TST)[5] and the range of validity of this and other (reduced dimensionality) theories is discussed. The appearance of clear evidences of resonance features are also shown.
DescripciónSantiago de Compostela, Facultade de Química,17-21 julio 2017. --http://www.bienalrsef2017.com/bienalrsef17/
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