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Bridging the Gap Between Quantum Chemistry and Classical Simulations for CO<sub>2</sub> Capture [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy. Office of Basic Energy Sciences, 2015.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
1 page : digital, PDF file
Additional Creators
United States. Department of Energy. Office of Basic Energy Sciences and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
We have developed a systematic procedure to generate transferable force fields to simulate the behavior of CO2 and other gases in open-metal-site metal organic frameworks using high-level quantum chemical calculations. Monte Carlo simulations based on an ab initio force field for CO2 in the Mg2(dobpdc) material have been employed to describe the interactions of CO2 with open metals. Our study has shed some light on the interpretation of thermodynamic data of flue gas in Mg2(dobpdc). This force field accurately describes the chemistry of the open metal sites, and is transferable to other structures.
Report Numbers
E 1.99:doe_umn_6860
doe_umn_6860
Subject(s)
Other Subject(s)
Note
Published through SciTech Connect.
09/17/2015.
"doe_umn_6860"
Laura Gagliardi.
Univ. of Minnesota, Minneapolis, MN (United States)
Type of Report and Period Covered Note
Final;
Funding Information
SC0006860
View MARC record | catkey: 23779067