Three-dimensional wave packet calculations of the quantum transport of Helium atoms through nanoporous membranes

Abstract

The use of one-atom-thick membranes based on new graphene-derived materials is believed to become an efficient filter at the molecular level. At this scale, quantum effects such as tunneling and zero-point energy (ZPE) could play a significant role in isotopic separation as they are obviously dependent on mass. There is an ample literature in which these processes are studied by MD simulations and/or approximate quantum models. In this contribution we report three-dimensional wave packet calculations to study the transport of 4,3 He atoms through a periodic rigid membrane [1,2,3] of graphdiyne -a novel material composed of nanopores at regular distances- as well as through a holey graphene model (with a force-field based on simple Lennard- Jones interactions[4]. A good agreement is found between approximate quantum models and present calculation for the case of graphdiyne, with a much more pronounced differences for the transmission through nanoporous graphene. Some suggestions on possible new approaches to consider quantum effects will also be addressed. [1] M. I. Hernández, M. Bartolomei, J. Campos-Martínez, 2015, J. Phys. Chem. A 119, 10743 [2] A. Gijón, J. Campos-Martínez and M. I. Hernández, 2017, J. Phys. Chem. C. DOI: 10.1021/acs.jpcc.7b04298. [3] M. Bartolomei et al., 2014, J. Phys. Chem. C 118, 29966. [4] C. Sun et al., 2014, Lagmuir 30, 675.