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Title: Bridging the Gap Between Quantum Chemistry and Classical Simulations for CO2 Capture

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.
  1. Univ. of Minnesota, Minneapolis, MN (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
DOE Contract Number:
Resource Type:
Technical Report
Research Org:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
20 FOSSIL-FUELED POWER PLANTS carbon capture; force fields