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

A. Ozgur Yazaydin; Randy Snur; John J. Low

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

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

^*Corresponding author for this work

Chemical and Biological Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

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 language	English (US)
Title of host publication	2007 AIChE Annual Meeting
State	Published - Dec 1 2007
Event	2007 AIChE Annual Meeting - Salt Lake City, UT, United States Duration: Nov 4 2007 → Nov 9 2007

Publication series

Name	2007 AIChE Annual Meeting

Other

Other	2007 AIChE Annual Meeting
Country	United States
City	Salt Lake City, UT
Period	11/4/07 → 11/9/07

ASJC Scopus subject areas

Biotechnology
Chemical Engineering(all)
Bioengineering
Safety, Risk, Reliability and Quality

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Cite this

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title = "Molecular modeling of the adsorption of CO2 in metal-organic frameworks",

abstract = "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).",

author = "Yazaydin, {A. Ozgur} and Randy Snur and Low, {John J.}",

year = "2007",

month = dec,

day = "1",

language = "English (US)",

isbn = "9780816910229",

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note = "2007 AIChE Annual Meeting ; Conference date: 04-11-2007 Through 09-11-2007",

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T1 - Molecular modeling of the adsorption of CO2 in metal-organic frameworks

AU - Yazaydin, A. Ozgur

AU - Snur, Randy

AU - Low, John J.

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N2 - 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).

AB - 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).

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M3 - Conference contribution

AN - SCOPUS:58049094835

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BT - 2007 AIChE Annual Meeting

T2 - 2007 AIChE Annual Meeting

Y2 - 4 November 2007 through 9 November 2007

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