The reduction of greenhouse gas emissions generated by industrial activities is a major challenge to prevent global warming effect. A large amount of these emissions comes from coal-fired power station generating important quantities of CO2. Post-combustion CO2 capture is one of the most mature solution developed to reduce these CO2 emissions. The benchmark molecule of the process ismonoethanolamine (MEA), where this primary amine displays a high reactivity toward CO2absorption. However, the corresponding process usually suffers from high energy requirement,corrosion, and degradation. There is a need to optimize the solvent structure in order to identify themost efficient amine moleculesSeveral classes of molecules can be found. The objective of this work is to correlate the thermodynamic properties with the amine structure obtained by High Throughput Screening (HTS) experiment. By using a new data representation of absorption capacity alpha and the derivative dlnPCO2/dalpha, weidentify two families: family A and family B. These results are used to built a thermodynamic modelfor each family in order to determine thermodynamic properties (family A: pKa, pKc, cycliccapacity and family B : pKaIII, pKcI and cyclic capacity). These thermodynamic data are used to establish a structure/properties relationship to identify structures which are interesting for CO2 capture.
