Kinetic Simulations of CO2 Absorption in Aqueous 2-Amino-2-Methyl-1-Propanol Solutions Using Transition State Theory

The precise control of chemical reactions requires determining the full reaction profile, including the time evolution of each substrate in the system. Kinetic simulations provide an effective means of evaluating reaction profiles using reaction rates. In this study, kinetic simulations were applied to CO2 absorption in an aqueous 2-amino-2-methyl-1-propanol solution, considering five parallel reactions. The results successfully reproduced experimentally measured product ratios using free energies obtained from quantum chemical calculations at the SMD/B3LYP/6-311++G(d,p)//SMD/B3LYP/6-31G(d) levels of theory. These findings demonstrate that quantum chemical calculations, combined with kinetic simulations, enable accurate and efficient prediction of reaction profiles in complex multi-reaction systems, providing a powerful tool for the theoretical design and precise control of chemical processes.