纳米孔
同位素
氢
多孔性
氢同位素
同位素分离
化学
化学物理
多孔介质
动力学同位素效应
分离过程
化学工程
纳米技术
材料科学
氘
色谱法
有机化学
原子物理学
物理
量子力学
工程类
作者
Dayton J. Vogel,Tina M. Nenoff,Jessica Rimsza
出处
期刊:ACS omega
[American Chemical Society]
日期:2022-02-22
卷期号:7 (9): 7963-7972
被引量:9
标识
DOI:10.1021/acsomega.1c07041
摘要
Barely porous organic cages (POCs) successfully separate hydrogen isotopes (H2/D2) at temperatures below 100 K. Identifying the mechanisms that control the separation process is key to the design of next-generation hydrogen separation materials. Here, ab initio molecular dynamics (AIMD) simulations are used to elucidate the mechanisms that control D2 and H2 separation in barely POCs with varying functionalization. The temperature and pore size dependence were identified, including the selective capture of D2 in three different CC3 structures (RCC3, CC3-S, and 6ET-RCC3). The temperature versus capture trend was reversed for the 6ET-RCC3 structure, identifying that the D2 and H2 escape mechanisms are unique in highly functionalized systems. Analysis of calculated isotope velocities identified effective pore sizes that extend beyond the pore opening distances, resulting in increased capture in minimally functionalized CC3-S and RCC3. In a highly functionalized POC, 6ET-RCC3, higher velocities of the H isotopes were calculated moving through the restricted pore compared to the rest of the system, identifying a unique molecular behavior in the barely nanoporous pore openings. By using AIMD, mechanisms of H2 and D2 separation were identified, allowing for the targeted design of future novel materials for hydrogen isotope separation.
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