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

Gagliardi, Laura¹ 

[1] Univ. of Minnesota, Minneapolis, MN (United States)

关键词: carbon capture;    force fields;   

DOI  :  10.2172/1214798
RP-ID  :  DOE_UMN_6860
PID  :  OSTI ID: 1214798

学科分类：电力

美国|英语

来源: SciTech Connect

【 摘 要 】

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.