论文标题
H $ _2 $ /d $ _2 $ sieving在碳纳米管中的量子效应竞争
Competition of quantum effects in H$_2$ /D$_2$ sieving in carbon nanotubes
论文作者
论文摘要
纳米多孔材料有可能用作\ emph {分子筛子}，通过选择性吸附和动力学筛分将混合物中的化学物质分离。同位素学的分离也可以通过所谓的\ emph {量子筛分}效应：由于其不同的ZPE，同位素的有效大小不同。在这里，我们比较了通过量子动力学方法获得的（8,0）单壁碳纳米管中氢和氘的扩散速率。获得的扩散通道从连接潜在井的共振中获得了重要的贡献。这些共振对于H $ _2 $比对于D $ _2 $更为重要，它增加了两种同位素的低温扩散率，但可以防止针对类似的纳米结构系统报道的反动力学同位素效应。
Nanoporous materials have the potential to be used as \emph{molecular sieves} to separate chemical substances in a mixture via selective adsorption and kinetic sieving. The separation of isotopologues is also possible via the so-called \emph{quantum sieving} effect: the different effective size of isotopologues due to their different ZPE. Here we compare the diffusion rates of Hydrogen and Deuterium in (8,0) Single Walled Carbon Nanotubes obtained through quantum dynamics methods. The diffusion channels obtained present important contributions from resonances connecting the potential wells. These resonances, which are more important for H$_2$ than for D$_2$, increase the low-temperature diffusivity of both isotopologues, but prevent the inverse kinetic isotope effect reported for similar nanostructured systems.
