石墨三炔膜对氦同位素的量子筛选
Helium Isotopes Quantum Sieving Through Graphtriyne Membranes
摘要：
我们报告了一个新的相互作用势的二维（2D）graphtriyne层的氦原子筛分的精确量子计算。热速率常数和渗透率在一个足够的温度范围内计算和比较两种氦同位素。由于孔大于石墨二炔（γ-石墨炔家族中最常见的成员），可以预期量子效应的出现更有限。然而，我们发现，一个强大的量子行为，可以归因于选择性吸附共振的存在下，在低温制度具有显着的效果。这种效应导致在非常低的温度下出现一些选择性，并且较重的同位素比较轻的同位素更有效地穿过膜的可能性，与石墨二炔膜发生的情况相反，其中在低能量下的筛分主要由量子隧穿决定。在这些情况下，使用更近似的方法可能是不可取的，并且原型过渡态理论（TST）处理可能会导致较大的误差。
英文摘要：
We report accurate quantum calculations of the sieving of Helium atoms by two-dimensional (2D) graphtriyne layers with a new interaction potential. Thermal rate constants and permeances in an ample temperature range are computed and compared for both Helium isotopes. With a pore larger than graphdiyne, the most common member of the gamma - graphyne family, it could be expected that the appearance of quantum effects were more limited. We find, however, a strong quantum behavior that can be attributed to the presence of selective adsorption resonances, with a pronounced effect in the low temperature regime. This effect leads to the appearance of some selectivity at very low temperatures and the possibility for the heavier isotope to cross the membrane more efficiently than the lighter, contrarily to what happened with graphdiyne membranes, where the sieving at low energy is predominantly ruled by quantum tunneling. The use of more approximate methods could be not advisable in these situations and prototypical transition state theory (TST) treatments might lead to large errors.
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