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Interaction potentials and dynamics of rare gases with carbon-based two-dimensional membranes

The interaction between atoms and molecules with two-dimensional monolayers based on carbon is a topic of great interest given the potential new applications in different technological research areas [1]. Among the many possible applications, we have been interested in the investigation of these materials as efficient filters at the molecular level. There is a huge amount of papers dealing with different types of atomic-thick layers mostly by MD simulations and/or approximate quantum models. We will present some results on the transport of ⁴He and ³He atoms through a periodic rigid membrane of graphdiyne [2,3,4] a novel material composed of nanopores at regular distances that was previously theoretically reported and more recently synthetized.

[1] Synthesis and Properties of 2D Carbon-Graphdiyne. Z. Jia, Y. Li, Z. Zuo, H. Liu, C. Huang, and Y. Li, Acc. Chem. Res. 50, 2470-2478 (2017).

[2] Graphdiyne Pores : “Ad Hoc” Openings for Helium Separation Applications. M. Bartolomei , E. Carmona-Novillo, M. I. Hernández, J. Campos-Martínez, F. Pirani, G. Giorgi. J. Phys. Chem. C 118, 29966-29972 (2014).

[3] Transmission of Helium Isotopes through Graphdiyne Pores : Tunneling versus Zero Point Energy Effects. M. I. Hernández, M. Bartolomei, J. Campos-Martínez. J. Phys. Chem. A 119, 10743–10749 (2015).

[4] Wave Packet Calculations of the Quantum Transport of Atoms Through Nanoporous Membranes. A. Gijón, J. Campos-Martínez, M. I. Hernández. J. Phys. Chem. C 121, 19751-19757 (2017).