Carbon Capture and Storage (CCS) technologies applied to fixed CO2 sources are currently considered to be one of the most promising methods to reduce greenhouse gas emissions. CCS is based on the selective separation of CO2 in the industrial effluent by chemical absorption into solution. An advantage of this technology is that it can be integrated into existing industrial sites without major facility modifications. Capture processes are based on absorption/desorption cycles of gas in aqueous solvent solutions. The most usual absorbents are alkanolamines, which are already used for the deacidification of natural gas. The aqueous amine solutions loaded with CO2 are subsequently regenerated by desorption in a stripper, and the solvent is returned to the absorber. CO2 is then compressed and transported for further application or for secure storage. The main drawback of the technology is the extremely high cost linked to the energy expenses of the desorption/compression step. Moreover, future solvents should be designed as function of effluent specificity and, CO2 purity required for further valorization. The proposed project will combine the use of advanced molecular simulation methodologies, experimental measurement of physico-chemical properties and the development of robust thermodynamic models to provide key information on the molecular organization of such solutions and on their probable structure-property relationships. In the quest for improved solvents, the combination of those three scientific dimensions will enable the ability to provide clear and well-defined goals for the development of the processes on industrial scales. This project provides a synergistic collaboration between French and Canadian laboratories in joining their unique skills to describe in a realistic way the interactions involved in the water-amine-CO2 systems of interest.