The biphasic amine absorbent upon absorbing CO2, separates into CO2 poor and CO2 rich phases, making it a third-generation chemical absorbent with energy-saving potential. However, the current method of constructing biphasic amine absorbents involves screening phase separation agents through a large number of experiments, which involves significant amount of trial and error. In this study, a phase separation prediction model was built for CO2 capture by biphasic amine absorbents for quick screening of phase separation agents. The phase separation of CO2 absorption by organic amine 2-amino-2-methyl-1-propanol (AMP) using 34 phase separation agents was statistically analyzed based on 14 molecular descriptors of the solvents. The factors influencing the phase separation were thoroughly explored. It is proposed that the relative dielectric constant or molecular polarity index can replace the traditional polarity evaluation index, dipole moment, to better describe the phase separation situation. Additionally, it is found that the ability of phase separation agents to form hydrogen bonds, particularly as a hydrogen bond donor is the determining factor for phase separation to occur. Ultimately, the preferred molecular descriptors are used as predictors, leading to the development of a prediction model for phase separation that achieves high-accuracy predictions solely through theoretical calculation parameters. The model considerably reducing the construction costs of biphasic amine absorbents.
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