This quantum Monte Carlo (QMC) investigation of interaction energies between imidazolium-based ionic liquids (ILs) and CO₂ will lead to a comprehensive model of CO₂ absorption by ILs. The project is a crucial component of creating a solid framework of computational results that can be used by researchers to develop comprehensive models for CO₂ capture.

ILs hold great promise for CO₂ capture technologies — in the coal and natural gas power industries, for example — because they are less hazardous than organic solvents and have favorable properties for energy-efficient carbon capture. The QMC method ensures highly accurate treatment of weak interactions, which will help resolve discrepancies in existing theoretical results that have hindered comprehensive modeling of CO₂ capture technologies. Obtaining accurate knowledge of interaction energies is critical to realizing IL’s potential for industrial-scale technologies for CO₂ capture.