环状高分子分子动力学研究纳米多孔石墨烯膜分离氦同位素
Isotopic Separation of Helium through Nanoporous Graphene Membranes: A Ring Polymer Molecular Dynamics Study
摘要：
二维（2D）膜的分离机制的微观水平的理解是一个活跃的研究领域，由于这类膜的各种技术过程的潜在影响。从自然资源中提纯氦（He）由于其生产的短缺而特别令人感兴趣。在这项工作中，我们应用环状聚合物分子动力学（RPMD）方法，石墨二炔（Gr2）和石墨三炔（Gr3）的二维膜具有可变孔径的He同位素分离。我们发现通过Gr3的传输速率比Gr2大许多数量级。低温下任一同位素的选择性是$^4$ He和$^3$ He的零点能量效应和隧穿之间的微妙平衡的结果。RPMD为研究He同位素分离提供了一种有效的方法，它考虑了经典方法无法捕捉的低温下轻核运动的量子效应。
英文摘要：
Microscopic-level understanding of the separation mechanism for two-dimensional (2D) membranes is an active area of research due to potential implications of this class of membranes for various technological processes. Helium (He) purification from the natural resources is of particular interest due to the shortfall in its production. In this work, we applied the ring polymer molecular dynamics (RPMD) method to graphdiyne (Gr2) and graphtriyne (Gr3) 2D membranes having variable pore sizes for the separation of He isotopes. We found that the transmission rate through Gr3 is many orders of magnitude greater than Gr2. The selectivity of either isotope at low temperatures is a consequence of a delicate balance between the zero-point energy effect and tunneling of $^4$He and $^3$He. RPMD provides an efficient approach for studying the separation of He isotopes, taking into account quantum effects of light nuclei motions at low temperatures, which classical methods fail to capture.
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