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    Molecular Modeling of the Physical Properties for Aqueous Amine Solution Containing a CO2 Hydration Catalyst

    Year: 2017

    Journal: Ind. Eng. Chem. Res., Volume 56, OCT 11, page 11644–11651

    Authors: Shi, Wei; Widger, Leland R.; Sarma, Moushumi; Lippert, Cameron A.; Alman, David E.; Liu, Kunlei

    Organizations: e National Energy Technology Laboratory's ongoing research in computational chemistry under the RES [DE-FE0004000]; Department of Energy, National Energy Technology Laboratory, an agency of the United States Government; AECOM

    The effects of an amphiphilic CO2 hydration catalyst (C3P) on the physical properties of aqueous monoethanolamine (MEA) solutions were studied using molecular simulations and verified experimentally. Adding 2.7-27.7 g/L of C3P in 30 wt % MEA aqueous solution did not significantly affect the solution viscosity, surface tension, or CO, diffusivity. These results confirm that the previously reported increase in CO2 mass transfer by C3P is due to CO2 hydration catalysis and not due to changes in the physical properties of the MEA solution. Additional simulations indicate that the catalyst molecules tend to aggregate in MEA solution and are preferentially adsorbed at the gas-liquid interface region. For the catalyst molecules remaining in the bulk solution, the local concentrations of CO2 and MEA in the area immediately around the catalyst are increased while the local water concentration is decreased, relative to their concentrations in the rest of the bulk MEA solution.
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