期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 19, 期 12, 页码 8380-8387出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp00586e
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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-2(BDP)(3), where BDP2- = 1,4-benzenedipyrazolate, a MOF with triangular shaped 4.9 angstrom 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-2(BDP)(3) is found to be significantly superior to that of other materials.
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