Encapsulation of [bmim+][Tf2N−] in different ZIF-8 metal analogues and evaluation of their CO2 selectivity over CH4 and N2 using molecular simulation,Molecular Systems Design & Engineering

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Encapsulation of [bmim+][Tf2N−] in different ZIF-8 metal analogues and evaluation of their CO2 selectivity over CH4 and N2 using molecular simulation
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2020-06-22 , DOI: 10.1039/d0me00021c
Amro M. O. Mohamed _{1,

2,

3,

4} , Panagiotis Krokidas _{1,

2,

3,

4} , Ioannis G. Economou _{1,

2,

3,

4}

Affiliation

Zeolitic imidazolate frameworks (ZIFs), a subfamily of metal–organic frameworks (MOFs), are considered as candidates for the development of energy-efficient and high-performing gas separation processes based on nanoporous materials. A recently reported class of hybrid materials, which consist of ionic liquid (IL) pairs encapsulated in the cages of ZIFs (namely IL@ZIFs), has revealed exceptional CO₂ selectivity. Herein, we investigate the effect of the metal center type of the framework on the performance of IL@ZIFs, exclusively using computational methods. We use the highly studied ZIF-8 and prepare metal variants, by replacing the original metal Zn²⁺ with Co²⁺, Be²⁺ and Cd²⁺. For each ZIF-8 metal analogue, we prepare IL@ZIFs of varying IL composition, by introducing methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim⁺][Tf₂N⁻]) in the ZIF cages. With the use of Monte Carlo simulations, we evaluate the selectivity of both the pristine ZIF-8 metal analogues and the IL@ZIF-8 metal analogues for CO₂/CH₄ and CO₂/N₂ mixtures. Our results show that metal variation affects the ZIF performance. Moreover, the IL composition affects the performance; for each IL@ZIF-8 case, there is an optimum IL composition that ensures maximum selectivity for the two mixtures. In an effort to facilitate the evaluation of the IL composition-related performance, we use the available pore volume (APV) parameter. Our analysis reveals that there is a common APV value among all IL@ZIF-8 analogues that dictates the optimum separation performance for both CO₂/CH₄ and CO₂/N₂ mixtures. This finding can help towards a better understanding of the design and preparation of these materials.

中文翻译：

[bmim +] [Tf2N-]在不同ZIF-8金属类似物中的包封并通过分子模拟评估其对CH4和N2的CO2选择性

沸石咪唑酸盐骨架（ZIF）是金属有机骨架（MOF）的一个子家族，被认为是开发基于纳米多孔材料的高效节能气体分离工艺的候选产品。最近报道的一类杂化材料，由封装在ZIFs（即IL @ ZIFs）笼中的离子液体（IL）对组成，已显示出出色的CO ₂选择性。在本文中，我们仅使用计算方法来研究框架的金属中心类型对IL @ ZIFs性能的影响。我们使用经过高度研究的ZIF-8并通过用Co 2 ⁺，Be ²⁺和Cd ²⁺代替原始的金属Zn ^2+来制备金属变体。。对于每个ZIF-8金属类似物，我们准备IL @改变IL组合物的ZIFs，通过引入甲基咪唑鎓双（三氟甲基磺酰）亚胺（[BMIM ⁺ ] [TF ₂ Ñ ^- ]）在ZIF笼中。通过使用蒙特卡洛模拟，我们评估了原始的ZIF-8金属类似物和IL @ ZIF-8金属类似物对CO ₂ / CH ₄和CO ₂ / N ₂的选择性。混合物。我们的结果表明，金属变化会影响ZIF性能。此外，IL成分会影响性能。对于每种IL @ ZIF-8情况，都有一个最佳的IL组成，可以确保对两种混合物的最大选择性。为了便于评估与IL成分相关的性能，我们使用可用的孔体积（APV）参数。我们的分析表明，所有IL @ ZIF-8类似物之间都有一个通用的APV值，该值决定了CO ₂ / CH ₄和CO ₂ / N ₂混合物的最佳分离性能。这一发现有助于更好地理解这些材料的设计和制备。

更新日期：2020-08-17

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