Molecular modeling of the adsorption of CO2 in metal-organic frameworks

A. Ozgur Yazaydin*, Randy Snur, John J. Low

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Metal-organic frameworks (MOF) are nanoporous materials with potential applications in adsorption separations, catalysis, and gas storage. Atomistic grand canonical Monte Carlo simulations were used to study the selective adsorption of CO2 over other gases, e.g., N2, CH4, and H2 in several classes of MOF to explore the possibilities for the removal of CO2 from flue gas. Comparisons of predicted single-component isotherms and heats of adsorption were made with published data. Predictions for mixtures were used to make suggestions for possible separations applications. This is an abstract of a paper presented at the 2007 AIChE Annual Meeting (Salt Lake City, UT 11/4-9/2007).

Original languageEnglish (US)
Title of host publication2007 AIChE Annual Meeting
StatePublished - 2007
Event2007 AIChE Annual Meeting - Salt Lake City, UT, United States
Duration: Nov 4 2007Nov 9 2007

Publication series

Name2007 AIChE Annual Meeting


Other2007 AIChE Annual Meeting
Country/TerritoryUnited States
CitySalt Lake City, UT

ASJC Scopus subject areas

  • Biotechnology
  • General Chemical Engineering
  • Bioengineering
  • Safety, Risk, Reliability and Quality


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