English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Quantum phenomena are relevant to the transport of light atoms and moleculesthrough nanoporous two-dimensional (2D) membranes. Indeed, confinement providedby (sub-)nanometer pores enhances quantum effects such as tunneling and zeropoint energy (ZPE), even leading to quantum sieving of different isotopes of agiven element. However, these features are not always taken into account inapproaches where classical theories or approximate quantum models arepreferred. In this work we present an exact three-dimensional wave packetpropagation treatment for simulating the passage of atoms through periodic 2Dmembranes. Calculations are reported for the transmission of $^3$He and $^4$Hethrough graphdiyne as well as through a holey graphene model. ForHe-graphdiyne, estimations based on tunneling-corrected transition state theoryare correct: both tunneling and ZPE effects are very important but competitionbetween each other leads to a moderately small $^4$He/$^3$He selectivity. Thus,formulations that neglect one or another quantum effect are inappropriate. Forthe transport of He isotopes through leaky graphene, the computed transmissionprobabilities are highly structured suggesting widespread selective adsorptionresonances and the resulting rate coefficients and selectivity ratios are notin agreement with predictions from transition state theory. Present approachserves as a benchmark for studies of the range of validity of more approximatemethods.

Three-Dimensional Wave Packet Approach for the Quantum Transport of Atoms through Nanoporous Membranes