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http://hdl.handle.net/2445/186869
Title: | Competition of quantum effects in H2/D2 sieving in narrow single-wall carbon nanotubes |
Author: | Mondelo-Martell, Manel Huarte Larrañaga, Fermín |
Keywords: | Teoria quàntica Nanotubs Carbó Quantum theory Nanotubes Coal |
Issue Date: | 22-Jun-2021 |
Publisher: | Taylor and Francis |
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 Zero Point Energy (ZPE). Here we compare the diffusion coefficients of Hydrogen and Deuterium in (8,0) Single Walled Carbon Nanotubes obtained with quantum dynamics simulations. 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. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1080/00268976.2021.1942277 |
It is part of: | Molecular Physics, 2021, vol. 119, num. 14 |
URI: | http://hdl.handle.net/2445/186869 |
Related resource: | https://doi.org/10.1080/00268976.2021.1942277 |
ISSN: | 0026-8976 |
Appears in Collections: | Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Articles publicats en revistes (Ciència dels Materials i Química Física) |
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