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Molecular simulation of separation of CO 2 from flue gases in CU‐BTC metal‐organic framework
Author(s) -
Yang Qingyuan,
Xue Chunyu,
Zhong Chongli,
Chen JianFeng
Publication year - 2007
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.11298
Subject(s) - flue gas , metal organic framework , adsorption , gas separation , separation (statistics) , work (physics) , chemical engineering , chemistry , metal , chromatographic separation , materials science , process engineering , organic chemistry , engineering , mechanical engineering , computer science , machine learning , membrane , biochemistry , high performance liquid chromatography
In this work, a computational study was performed on the adsorption separation of CO 2 from flue gases (mixtures of CO 2 /N 2 /O 2 ) in Cu‐BTC metal‐organic framework (MOF) to investigate the applicability of MOFs to this important industrial system. The computational results showed that Cu‐BTC is a promising material for separation of CO 2 from flue gases, and the macroscopic separation behaviors of the MOF were elucidated at a molecular level to give insight into the underlying mechanisms. The present work not only provided useful information for understanding the separation characteristics of MOFs, but also showed their potential applications in chemical industry. © 2007 American Institute of Chemical Engineers AIChE J, 2007