(80g) Modeling CO2 Capture Using Ab Initio and Statistical Mechanical Methods

There is a general consensus that new materials are needed to efficiently and cost effectively capture CO2 from fuel or flue gases. Experimental work is critical to progress in developing and testing new materials, but the number of possible candidate materials makes it impractical to use an Edisonian approach to materials discovery. Molecular modeling is a tool that can be used to help guide experiments and screen materials more cost effectively than experiments alone. We present results from both ab initio quantum mechanical calculations and from semi-empirical statistical mechanical models for evaluating the effectiveness of various materials for CO2 capture. We have studied adsorption separation using nanoporous materials such as metal organic frameworks and zeolitic imidazolate frameworks. We have investigated absorption in liquid oligomers, including primary amines and fluorocarbons. We have also examined the thermodynamics of CO2 capture by solid oxides and hydroxides. We present results from our calculations and comparison with experiments where possible. We discuss the possibility of using molecular modeling to design new materials for CO2 capture.