沸石咪唑盐骨架
多孔性
材料科学
猝灭(荧光)
分子动力学
金属有机骨架
咪唑酯
化学物理
多孔介质
结构稳定性
纳米技术
化学工程
化学
计算化学
物理化学
复合材料
吸附
物理
结构工程
量子力学
工程类
荧光
作者
Rasmus Christensen,Yossi Bokor Bleile,Søren Strandskov Sørensen,Christophe Ange Napoléon Biscio,Lisbeth Fajstrup,Morten Mattrup Smedskjær
标识
DOI:10.1021/acs.jpclett.3c00962
摘要
Metal-organic framework (MOF) glasses have multiple potential applications, as they combine advantages of traditional glasses with those of MOFs. The melt-quenching process used to form MOF glasses typically leads to a significant decrease in porosity, but the structural origin of this thermally induced pore collapse remains largely unknown. Here, we study the melting process of three zeolitic imidazolate frameworks (ZIFs), namely ZIF-4, ZIF-62, and ZIF-76, using ab initio molecular dynamics (MD) simulations. By analyzing the MD data using topological data analysis, we show that while the three ZIF systems exhibit similar short-range order structural changes upon heating, they exhibit significant differences in their medium-range order structure. Specifically, ZIF-76 retains more of its medium-range order structures in the liquid state compared to the other glass-forming ZIF systems, which allows it to remain more porous than ZIF-4 and ZIF-62. As such, our results may aid in understanding the structural features that govern the ability to maintain porosity in the melt-quenched glassy state.
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