High-Throughput Screening to Investigate the Relationship between the Selectivity and Working Capacity of Porous Materials for Propylene/Propane Adsorptive Separation

丙烷 选择性 材料科学 吸附 化学工程 多孔性 有机化学 化学 复合材料 催化作用 工程类
作者
Byung Chul Yeo,Dong-Hun Kim,Hyungjun Kim,Sang Soo Han
出处
期刊:Journal of Physical Chemistry C [American Chemical Society]
卷期号:120 (42): 24224-24230 被引量:41
标识
DOI:10.1021/acs.jpcc.6b08177
摘要

An efficient propylene/propane separation is a very critical process for saving the cost of energy in the petrochemical industry. For separation based on the pressure-swing adsorption process, we have screened ∼1 million crystal structures in the Cambridge Structural Database and Inorganic Crystal Structural Database with descriptors such as the surface area of N2, accessible surface area of propane, and pore-limiting diameter. Next, grand canonical Monte Carlo simulations have been performed to investigate the selectivities and working capacities of propylene/propane under experimental process conditions. Our simulations reveal that the selectivity and the working capacity have a trade-off relationship. To increase the working capacity of propylene, porous materials with high largest cavity diameters (LCDs) and low propylene binding energies (Qst) should be considered; conversely, for a high selectivity, porous materials with low LCDs and high propylene Qst should be considered, which leads to a trade-off between the selectivity and the working capacity. In addition, for the design of novel porous materials with a high selectivity, we propose a porous material that includes elements with a high crossover distance in their Lennard-Jones potentials for propylene/propane such as In, Te, Al, and I, along with the low LCD stipulation.
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