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 |
|---|---|
| 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 |
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All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Energy(all)
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
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High-Throughput Screening to Investigate the Relationship between the Selectivity and Working Capacity of Porous Materials for Propylene/Propane Adsorptive Separation. / Yeo, Byung Chul; Kim, Donghun; Kim, Hyungjun; Han, Sang Soo.
In: Journal of Physical Chemistry C, Vol. 120, No. 42, 27.10.2016, p. 24224-24230.Research output: Contribution to journal › Article
TY - JOUR
T1 - High-Throughput Screening to Investigate the Relationship between the Selectivity and Working Capacity of Porous Materials for Propylene/Propane Adsorptive Separation
AU - Yeo, Byung Chul
AU - Kim, Donghun
AU - Kim, Hyungjun
AU - Han, Sang Soo
PY - 2016/10/27
Y1 - 2016/10/27
N2 - 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.
AB - 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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U2 - 10.1021/acs.jpcc.6b08177
DO - 10.1021/acs.jpcc.6b08177
M3 - Article
AN - SCOPUS:84993944755
VL - 120
SP - 24224
EP - 24230
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 42
ER -