期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 120, 期 42, 页码 24224-24230出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b08177
关键词
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资金
- Creative Materials Discovery Program through the National Research Foundation of Korea [NRF-2016M3D1A1021140]
- Korea Institute of Science and Technology [2E26130]
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 similar to 1 million crystal structures in the Cambridge Structural Database and Inorganic Crystal Structural Database with descriptors such as the surface area of N-2, 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 (Q(st)) should be considered; conversely, for a high selectivity, porous materials with low LCDs and high propylene Q(st) 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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