A novel composite material of SiO2@dSiO2@MIL-101(Cr) was synthesized via SiO2@dSiO2 as the core and MIL-101(Cr) as the shell to separate aromatic compounds. The laboratory prepared column gave rise to the baseline separation of xylene, dichlorobenzene isomers, phthalate esters, nitrobenzene, and acetophenone with high column efficiency (e.g., 109,050 plates m−1 for methyl phthalate) and good precision (e.g., 0.02–0.05%, 0.24–0.34%, 0.14–0.18%, and 0.11–0.13% corresponding to the relative standard deviation of retention time, peak area, peak height, and half peak width for xylene isomers, respectively). The calculation of thermodynamic parameters demonstrated that the separation of o-xylene, nitrobenzene, acetophenone, and p-dichlorobenzene was controlled by positive ∆H and ∆S. Although the separation of aromatic compounds by a MOF packed column has been reported in many studies, the knowledge regarding their separation mechanism at atomic level is still very limited. In this study, we integrate fully atomistic molecular dynamics simulation and binding free energy calculation to investigate the separation mechanism of aromatic compounds by MIL-101(Cr). The investigation provides a base for separation of more and other compounds in the future. Graphical abstract Graphical abstract

中文翻译：

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新型 MIL-101(Cr) 复合物在芳香族化合物液相色谱分离中的制备和应用：实验和计算见解

以SiO2@dSiO2为核，MIL-101(Cr)为壳，合成了一种新型的SiO2@dSiO2@MIL-101(Cr)复合材料，分离芳香族化合物。实验室制备的色谱柱实现了二甲苯、二氯苯异构体、邻苯二甲酸酯、硝基苯和苯乙酮的基线分离，具有高柱效（例如，邻苯二甲酸甲酯的 109,050 塔板 m-1）和良好的精密度（例如，0.02–0.05%， 0.24–0.34%、0.14–0.18% 和 0.11–0.13% 分别对应于二甲苯异构体的保留时间、峰面积、峰高和半峰宽的相对标准偏差）。热力学参数的计算表明，邻二甲苯、硝基苯、苯乙酮和对二氯苯的分离受正 ΔH 和 ΔS 控制。尽管在许多研究中已经报道了通过 MOF 填充柱分离芳香族化合物，但关于它们在原子水平上的分离机制的知识仍然非常有限。在本研究中，我们将全原子分子动力学模拟和结合自由能计算相结合，以研究 MIL-101(Cr) 对芳香族化合物的分离机制。该研究为将来分离更多和其他化合物提供了基础。图形摘要图形摘要 该研究为将来分离更多和其他化合物提供了基础。图形摘要图形摘要 该研究为将来分离更多和其他化合物提供了基础。图形摘要图形摘要