(680h) Development of an Evaluation Metric from Pressure Swing Adsorption Simulations for Rapid Material Screening | AIChE

(680h) Development of an Evaluation Metric from Pressure Swing Adsorption Simulations for Rapid Material Screening


Leperi, K. - Presenter, Northwestern University
Chung, Y. G., Northwestern University
You, F., Cornell University
Snurr, R., Northwestern University

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


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.2However, 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



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.

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.