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Quantum Chemistry

Competition of quantum effects in H2 /D2 sieving in carbon nanotubes

arXiv
Authors: Manel Mondelo-Martell, Fermín Huarte-Larrañaga

Year

2020

Paper ID

6993

Status

Preprint

Abstract Read

~2 min

Abstract Words

113

Citations

N/A

Abstract

Nanoporous materials have the potential to be used as molecular sieves to separate chemical substances in a mixture via selective adsorption and kinetic sieving. The separation of isotopologues is also possible via the so-called quantum sieving effect: the different effective size of isotopologues due to their different ZPE. Here we compare the diffusion rates of Hydrogen and Deuterium in (8,0) Single Walled Carbon Nanotubes obtained through quantum dynamics methods. The diffusion channels obtained present important contributions from resonances connecting the potential wells. These resonances, which are more important for H2 than for D2, increase the low-temperature diffusivity of both isotopologues, but prevent the inverse kinetic isotope effect reported for similar nanostructured systems.

Why This Paper Matters

  • This paper contributes to the Quantum Chemistry research area in the Quantum Articles archive.
  • It adds a 2020 reference point for readers tracking recent quantum research.
  • Nanoporous materials have the potential to be used as molecular sieves to separate chemical substances in a mixture via selective adsorption and kinetic sieving.

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References & Citation Signals

[1] DOI https://doi.org/arXiv:2011.01348 [2] arXiv https://arxiv.org/abs/2011.01348 [3] Publisher https://arxiv.org/abs/2011.01348

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