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

[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.

[发布日期] 2015-09-17

[学科分类] 电力

[关键词] carbon capture;force fields