Computational screening methodology identifies effective solvents for CO2 capture

Abstract

Amine mixtures are industrially used for carbon capture, whereby sluggish reaction kinetics are sped up with piperazine additives. Here, the authors report an experimentally verified computational approach that combines kinetic experiments, molecular simulations, and machine learning to identify a class of tertiary amines that absorbs CO2 faster than a typical commercial solvent when mixed with piperazine.