최적의 프로필렌/프로판 흡착 분리 성능을 가지는 흡착제의 개발 전략들 = Design Strategies for Adsorbents with Optimal Propylene/propane Adsorptive Separation Performances

다국어 초록 (Multilingual Abstract)

An efficient propylene/propane separation technology is needed to obtain high-purity propylene, which is a raw material for polypropylene synthesis. Since conventional cryogenic distillation is an energy-intensive process due to the similar physicochemical properties of propylene and propane, adsorptive separation has gained considerable interest.
In this study, we have computationally investigated the changes in adsorption separation performances by arbitrarily controlling the adsorption strength of open metal sites in two different types of metal-organic frameworks (MOFs).
Through the evaluation of adsorptive separation performances in terms of working capacity, selectivity, and Adsorption Figure of Merit (AFM), we have suggested proper density and strength of adsorption sites as well as appropriate temperature condition to obtain optimal propylene/propane adsorptive separation performances.

국문 초록 (Abstract)

산업적으로 중요한 가치를 지니는 폴리프로필렌 합성의 원료인 프로필렌을 고순도로 얻기 위해서는 효율적인 프로필렌/프로판 분리 기술이 필요하다. 기존 증류 공정은 프로필렌과 프로판의 유사한 물리화학적 성질로 인해 매우 높은에너지가 소모되기때문에, 흡착분리 기술이큰관심을받고있다. 본연구에서는 Grand Canonical Monte Carlo (GCMC) 분자 모사를 활용하여 기공의 형태가 다른 두 종류의 유무기복합다공체(Metal-Organic Frameworks)의 빈금속배위자리(open metal sites) 흡착 강도를 임의로 조절하며 프로필렌/프로판 흡착 분리 성능의 변화를 조사하였다. 흡착 분리 성능은 작업 용량, 선택도, Adsorption Figure of Merit (AFM) 등으로 평가하였고, 이를 통해 흡착제가 최적의 프로필렌/프로판 분리 성능을 가지기 위해 필요한 흡착 사이트의 밀도 및 강도 그리고 온도 조건 등을 제시하였다.

참고문헌 (Reference)

1 Dubbeldam, D., "United Atom Force Field for Alkanes in Nanoporous Materials" 108 (108): 12301-12313, 2004

2 Martin, M. G., "Transferable Potentials for Phase Equilibria. 1. United-atom Description of n-alkanes" 102 (102): 2569-2577, 1998

3 Furukawa, H., "The Chemistry and Applications of Metal-organic Frameworks" 341 (341): 1230444-, 2013

4 Yazaydin, A. O., "Screening of Metal-Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach" 131 (131): 18198-18199, 2009

5 Sumer, Z., "Ranking of MOF Adsorbents for CO2Separations : A Molecular Simulation Study" 55 (55): 10404-10419, 2016

6 Dubbeldam, D., "RASPA : Molecular Simulation Software for Adsorption and Diffusion in Flexible Nanoporous Materials" 42 (42): 81-101, 2016

7 Da Silva, F. A., "Propylene/propane Separation by Vacuum Swing Adsorption Using 13X Zeolite" 47 (47): 341-357, 2001

8 Grande, C. A., "Propane/propylene Separation with Li-exchanged Zeolite 13X" 160 (160): 207-214, 2010

9 Bae, Y. S., "Optimal Isosteric Heat of Adsorption for Hydrogen Storage and Delivery Using Metal-organic Frameworks" 132 (132): 300-303, 2010

10 Ferey, G., "Hybrid Porous Solids : Past, Present, Future" 37 (37): 191-214, 2008

11 Bae, Y. S., "High Propene/propane Selectivity in Isostructural Metal-organic Frameworks with High Densities of Open Metal Sites" 51 (51): 1857-1860, 2012

12 Lee, H., "Effect of Evacuation and Rinse Conditions on Performance in PSA Process for CO2 Recovery" 36 (36): 809-816, 2000

13 Mayo, S. L., "Dreiding-A Generic Force-field for Molecular Simulations" 94 (94): 8897-8909, 1990

14 Wuttke, S., "Discovering the Active Sites for C3 Separation in MIL-100(Fe)by Using Operando IR Spectroscopy" 18 (18): 11959-11967, 2012

15 Lee, S. J., "Can Metal-Organic Frameworks Attain New DOE Targets for On-Board Methane Storage by Increasing Methane Heat of Adsorption?" 118 (118): 19833-19841, 2014

16 Jarvelin, H., "Adsorptive Separation of Propylene Propane Mixtures" 32 (32): 2201-2207, 1993

17 Khan, N. A., "Adsorptive Removal and Separation of Chemicals with Metal-organic Frameworks : Contribution of π-complexation" 325 : 198-213, 2017

18 Lamia, N., "Adsorption of Propane, Propylene and Isobutane on a Metal-organic Framework : Molecular Simulation and Experiment" 64 (64): 3246-3259, 2009

19 Yang, R. T., "Adsorbents: fundamentals and applications" John Wiley & Sons 2003