Abstract
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.
Original language | English |
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Pages (from-to) | 24224-24230 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry C |
Volume | 120 |
Issue number | 42 |
DOIs | |
Publication status | Published - 2016 Oct 27 |
Bibliographical note
Funding Information:This work was supported by Creative Materials Discovery Program through the National Research Foundation of Korea (NRF-2016M3D1A1021140). We acknowledge the financial supports of the Korea Institute of Science and Technology (Grant No. 2E26130).
Publisher Copyright:
© 2016 American Chemical Society.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Energy(all)
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films