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Title: Molecular Modeling of the Physical Properties for Aqueous Amine Solution Containing a CO 2 Hydration Catalyst

Abstract

The effects of an amphiphilic CO 2 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 2 diffusivity. These results confirm that the previously reported increase in CO 2 mass transfer by C3P is due to CO 2 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. Finally, for the catalyst molecules remaining in the bulk solution, the local concentrations of CO 2 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.

Authors:
ORCiD logo [1];  [2];  [2];  [2];  [3]; ORCiD logo [2]
  1. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); AECOM, South Park, PA (United States); Univ. of Pittsburgh, PA (United States). Dept. of Chemical and Petroleum Engineering
  2. Univ. of Kentucky, Lexington, KY (United States). Center for Applied Energy Research
  3. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Publication Date:
Research Org.:
National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
Sponsoring Org.:
USDOE Office of Fossil Energy (FE)
OSTI Identifier:
1478213
Grant/Contract Number:  
[FE0004000]
Resource Type:
Accepted Manuscript
Journal Name:
Industrial and Engineering Chemistry Research
Additional Journal Information:
[ Journal Volume: 56; Journal Issue: 40]; Journal ID: ISSN 0888-5885
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Shi, Wei, Widger, Leland R., Sarma, Moushumi, Lippert, Cameron A., Alman, David E., and Liu, Kunlei. Molecular Modeling of the Physical Properties for Aqueous Amine Solution Containing a CO2 Hydration Catalyst. United States: N. p., 2017. Web. doi:10.1021/acs.iecr.7b03224.
Shi, Wei, Widger, Leland R., Sarma, Moushumi, Lippert, Cameron A., Alman, David E., & Liu, Kunlei. Molecular Modeling of the Physical Properties for Aqueous Amine Solution Containing a CO2 Hydration Catalyst. United States. doi:10.1021/acs.iecr.7b03224.
Shi, Wei, Widger, Leland R., Sarma, Moushumi, Lippert, Cameron A., Alman, David E., and Liu, Kunlei. Fri . "Molecular Modeling of the Physical Properties for Aqueous Amine Solution Containing a CO2 Hydration Catalyst". United States. doi:10.1021/acs.iecr.7b03224. https://www.osti.gov/servlets/purl/1478213.
@article{osti_1478213,
title = {Molecular Modeling of the Physical Properties for Aqueous Amine Solution Containing a CO2 Hydration Catalyst},
author = {Shi, Wei and Widger, Leland R. and Sarma, Moushumi and Lippert, Cameron A. and Alman, David E. and Liu, Kunlei},
abstractNote = {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 CO2 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. Finally, 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.},
doi = {10.1021/acs.iecr.7b03224},
journal = {Industrial and Engineering Chemistry Research},
number = [40],
volume = [56],
place = {United States},
year = {2017},
month = {9}
}

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