Energetic Aspects of CO2 Absorption by Ionic Liquids from Quantum Monte Carlo

PI Name: 
William A. Lester, Jr.
PI Email: 
University of California-Berkeley
Allocation Program: 
Allocation Hours at ALCF: 
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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.