Efficient Screening and Selection of Post-Combustion CO2 Capture Solvents

We develop an approach for the screening and selection of post combustion CO2 capture solvents using as the performance criteria the molecular and mixture properties associated with thermodynamics, reactivity and sustainability. The proposed approach involves a fast screening stage in which numerous solvents are evaluated based on the simultaneous consideration of pure component properties. Several properties are specifically selected to represent the effects of molecular chemistry on the capture process. A few high-performing solvents are further evaluated using predictive models accounting for the very non-ideal mixture behaviour. The prediction of pure component properties is supported by standard group contribution models. The solvent-water-CO2 interactions are represented within the SAFT-VR and SAFT-gamma equations of state to predict accurately the mixture vapour-liquid equilibrium behaviour. The proposed developments are tested successfully on a dataset consisting of 126 potential solvent candidates.