Abstract It is of great importance and challenge to explore effective membranes with optimal pore structures from diverse porous materials to replace energy-intensive cryogenic distillation processes for C2H4/C2H6 separation because of their similar physical properties. In this work, we proposed a strategy to screen the ideal 3D zeolite membrane by matching the zeolite structure to the designed 2D nanopore. Here, we found out the ideal AHT zeolite membrane with elliptical windows similar to the designed graphene-embedded 22-crown-8 ether pore with ultrahigh selectivity of C2H4/C2H6 mixtures via molecular dynamics simulations. The results demonstrate that the AHT zeolite membrane only allows the transport of C2H4 based on molecular size exclusion, which is validated by density functional theory calculations. Furthermore, the permeation performance studies of pure components demonstrate that the AHT zeolite membrane exhibits a C2H4/C2H6 selectivity of around 100 and a C2H4 permeability of 958 Barrer, superior to most of reported membrane materials.

中文翻译：

---

有效的 C2H4/C2H6 分离膜的分子设计：从 2D 纳米多孔石墨烯到 3D AHT 沸石

摘要 由于具有相似的物理性质，从多种多孔材料中探索具有最佳孔结构的有效膜以替代能源密集型低温蒸馏工艺用于 C2H4/C2H6 分离具有重要意义和挑战。在这项工作中，我们提出了一种策略，通过将沸石结构与设计的 2D 纳米孔相匹配来筛选理想的 3D 沸石膜。在这里，我们通过分子动力学模拟发现了理想的 AHT 沸石膜，其椭圆窗类似于设计的石墨烯嵌入的 22-crown-8 醚孔，对 C2H4/C2H6 混合物具有超高选择性。结果表明，AHT 沸石膜仅允许基于分子尺寸排阻的 C2H4 传输，这已通过密度泛函理论计算得到验证。此外，