Bridging the Gap Between Quantum Chemistry and Classical Simulations for CO2 Capture
- Univ. of Minnesota, Minneapolis, MN (United States)
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.
- Research Organization:
- Univ. of Minnesota, Minneapolis, MN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- DOE Contract Number:
- SC0006860
- OSTI ID:
- 1214798
- Report Number(s):
- DOE_UMN_6860
- Country of Publication:
- United States
- Language:
- English
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