Yeo, Byung Chul Kim, Donghun Kim, Hyungjun Han, Sang Soo 2024-01-20T03:03:22Z 2024-01-20T03:03:22Z 2021-09-05 2016-10-27 1932-7447 https://pubs.kist.re.kr/handle/201004/123543 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. English American Chemical Society METAL-ORGANIC FRAMEWORKS ZEOLITIC IMIDAZOLATE FRAMEWORKS CARBON-DIOXIDE SEPARATION HYDROGEN STORAGE CAPACITY ADSORBED SOLUTION THEORY UNITED-ATOM DESCRIPTION TRANSFERABLE POTENTIALS COORDINATION SITES PHASE-EQUILIBRIA METHANE STORAGE High-Throughput Screening to Investigate the Relationship between the Selectivity and Working Capacity of Porous Materials for Propylene/Propane Adsorptive Separation Article 10.1021/acs.jpcc.6b08177 1 The Journal of Physical Chemistry C, v.120, no.42, pp.24224 - 24230 The Journal of Physical Chemistry C 120 42 24224 24230 scie scopus 000386640800035 2-s2.0-84993944755 Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science Article METAL-ORGANIC FRAMEWORKS ZEOLITIC IMIDAZOLATE FRAMEWORKS CARBON-DIOXIDE SEPARATION HYDROGEN STORAGE CAPACITY ADSORBED SOLUTION THEORY UNITED-ATOM DESCRIPTION TRANSFERABLE POTENTIALS COORDINATION SITES PHASE-EQUILIBRIA METHANE STORAGE High-Throughput Screening Porous Materials Propylene Propane Separation Gran Canonical Monte Carlo Simulation