Krishna Rajamani, van Baten Jasper M
Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands.
Phys Chem Chem Phys. 2017 Mar 28;19(12):8380-8387. doi: 10.1039/c7cp00586e. Epub 2017 Mar 10.
This article compares the performances of several metal-organic frameworks (MOFs) and zeolitic imidazolate frameworks (ZIFs) for the separation of pentane isomers: n-pentane (nC5), 2-methylbutane (2MB), and 2,2-dimethylpropane (= neo-pentane (neo-P)) in fixed bed adsorbers. The required input data on unary and mixture adsorption equilibria are obtained from Configurational-Bias Monte Carlo (CBMC) simulations for twelve different adsorbents. The best separation performance is realized with Fe(BDP), where BDP = 1,4-benzenedipyrazolate, a MOF with triangular shaped 4.9 Å channels that affords the ideal pore topology to differentiate between the three pentane isomers; the linear nC5 aligns commensurately with the pore landscape. Using transient breakthrough simulations in fixed bed adsorbers, the separation performance of Fe(BDP) is found to be significantly superior to that of other materials.
本文比较了几种金属有机骨架材料（MOF）和沸石咪唑酯骨架材料（ZIF）在固定床吸附器中对戊烷异构体：正戊烷（nC5）、2-甲基丁烷（2MB）和2,2-二甲基丙烷（=新戊烷（neo-P））的分离性能。关于一元和混合吸附平衡的所需输入数据是通过对12种不同吸附剂的构型偏置蒙特卡罗（CBMC）模拟获得的。使用具有三角形4.9 Å通道的MOF材料Fe(BDP)（其中BDP = 1,4-苯二吡唑酸酯）可实现最佳分离性能，该材料具有理想的孔拓扑结构，能够区分三种戊烷异构体；线性的nC5与孔结构相匹配。通过固定床吸附器中的瞬态突破模拟发现，Fe(BDP)的分离性能明显优于其他材料。
