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Three-dimensional wave packet approach for the quantum transport of atoms through nanoporous membranes

Other TitlesWave packet calculations of the quantum transport of atoms through nanoporous membranes
AuthorsGijón, Alfonso ; Campos-Martínez, José ; Hernández, Marta I.
KeywordsQuantum sieving
Nanoporous two-dimensional materials
Helium isotopes
Zero point energy
Issue Date10-Feb-2017
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry C,121 (36): 19751–19757 (2017)
AbstractQuantum phenomena are relevant to the transport of light atoms and molecules through nanoporous two-dimensional (2D) membranes. Indeed, con nement provided by (sub-)nanometer pores enhances quantum e ects such as tunneling and zero point energy (ZPE), even leading to quantum sieving of di erent isotopes of a given element. However, these features are not always taken into account in approaches where classical theories or approximate quantum models are preferred. In this work we present an exact three-dimensional wave packet propagation treatment for simulating the passage of atoms through periodic 2D membranes. Calculations are reported for the transmission of 3He and 4He through graphdiyne as well as through a holey graphene model. For He-graphdiyne, estimations based on tunneling-corrected transition state theory are correct: both tunneling and ZPE e ects are very important but competition between each other leads to a moderately small 4He/3He selectivity. Thus, formulations that neglect one or another quantum e ect are inappropriate. For the transport of He isotopes through leaky graphene, the computed transmission probabilities are highlystructured suggesting widespread selective adsorption resonances and the resulting rate coe cients and selectivity ratios are not in agreement with predictions from transition state theory. Present approach serves as a benchmark for studies of the range of validity of more approximate methods.
Description7 pags., 5 figs.
Publisher version (URL)http://doi.org/10.1021/acs.jpcc.7b04298
ReferencesGijón, Alfonso; Campos-Martínez, José ; Hernández, Marta I. Wave packet calculations of the quantum transport of atoms through nanoporous membranes [postprint]. http://hdl.handle.net/10261/156159
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