461533 Development of an Evaluation Metric from Pressure Swing Adsorption Simulations for Rapid Material Screening

Thursday, November 17, 2016: 2:41 PM
Cyril Magnin II (Parc 55 San Francisco)
Karson Leperi, Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL, Yongchul G. Chung, Chemical & Biological Engineering, Northwestern University, Evanston, IL, Fengqi You, Cornell University, Ithaca, NY and Randall Q. Snurr, Chemical and Biological Engineering, Northwestern University, Evanston, IL

Development of an Evaluation Metric from Pressure Swing Adsorption Simulations for Rapid Material Screening


K.T. Leperi,1 Y.G. Chung,2 F. You,1 R.Q. Snurr1

1Northwestern University, Evanston, IL, USA

2Pusan National University, Busan, South Korea


In 2010, 30.6 gigatons of CO2 were emitted into the atmosphere globally.1 A significant portion of the emitted CO2 is due to the burning of fossil fuels for the generation of electricity in coal-fired power plants. One way to reduce the CO2 emission to the atmosphere is to equip existing power plants with Carbon Capture and Sequestration (CCS) technology.


Of all the technologies available for CCS, there has been an increased interest in using pressure swing adsorption (PSA) to capture the CO2 due to its higher performance and lower energy requirements compared to the other available technologies, such as amine scrubbing, or membrane-based separations.2 However, in the majority of recent publications on CCS, there has been a division between research focused on new materials, where simple metrics based on the isotherms are used, and process-level research, where only a few materials are investigated and incorporated into the design. In previous work, we simulated a two-stage Skarstrom cycle and investigated several zeolites and MOFs to determine the optimal adsorbent material for post-combustion separation application.3 However, full scale process simulations on all possible adsorbent materials would be computationally expensive. The objective of this work is to develop an evaluation metric from process-level simulations of PSA cycles to allow for the rapid screening of adsorbent materials for CO2 capture.


In this work, a one stage Fractionated Vacuum Pressure Swing Adsorption cycle is used to select and evalute hundreds of metal-organic frameworks (MOFs) from the Computation-Ready Experimental (CoRE) MOF database.4 In order to select the top 400 candidates from the 5000+ MOFs in the database, generic adsorbents were created and tested using PSA simulation to determine ideal ranges of the energies of adsorption of CO2 and N2, densities and metal composition. Process level simulations and optimization were then performed for each of the top candidate MOFs in order to determine the minimum cost of CO2 capture. Finally, utilizing the process and economic data, we have developed two evaluation metrics for ranking adsorbents. One metric ranks the adsorbents based on their expected maximum CO2 product purity. The other metric ranks the adsorbents based on the expected cost of CO2 capture. The goal of these evaluation metrics is to facilitate rapid screening of adsorbents for CCS application.



1.      IEA. Prospect of Limiting the Global Increase in Temperature to 2oC Is Getting Bleaker; 2011. http://www.iea.org/newsroomandevents/news/2011/may/name,19839,en.html

2.      Zhao M, Minett AI, Harris AT. A review of techno-economic models for the retrofitting of conventional pulverised-coal power plants for post-combustion capture (PCC) of CO2. Energy Environ. Sci. 2013;6(1):25-40.

3.      Leperi KT, Snurr RQ, You F. Optimization of Two-Stage Pressure/Vacuum Swing Adsorption with Variable Dehydration Level for Postcombustion Carbon Capture. Ind. Eng. Chem. Res. 2016;55(12):3338-3350

4.      Chung YG, Camp J, Haranczyk M, Sikora BJ, Bury W, Krungleviciute V, Yildirim T, Farha OK, Sholl DS, Snurr RQ. Computation-Ready, Experimental Metal-Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals. Chem. Mater. 2014;26(21):6185-6192.

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See more of this Session: CO2 Capture By Adsorption II: Adsorbents
See more of this Group/Topical: Separations Division