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Amitesh Maiti Atomistic modeling toward high-efficiency carbon capture: A brief survey with a few illustrative examples International Journal of Quantum Chemistry 114

Version of Record online: 15 NOV 2013 | DOI: 10.1002/qua.24579

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From a technological viewpoint, limiting CO2 emission at large point emission sources is a complex two-step task that involves capturing the gas from the output stream and postprocessing the captured CO2. The most chemically challenging problems are involved in the first step. This article reviews molecular modeling applications of CO2 capture by diverse systems, including amines, ionic liquids, carbonates, and membranes, by means of both quantum and classical methods.

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