Title
Simulating the reactions of CO2 in aqueous monoethanolamine solution by reaction ensemble Monte Carlo using the continuous fractional component method
Author
Balaji, S.P.
Gangarapu, S.
Ramdin, M.
Torres-Knoop, A.
Zuilhof, H.
Goetheer, E.L.V.
Dubbeldam, D.
Vlugt, T.J.H.
Publication year
2015
Abstract
Molecular simulations were used to compute the equilibrium concentrations of the different species in CO2/monoethanolamine solutions for different CO2 loadings. Simulations were performed in the Reaction Ensemble using the continuous fractional component Monte Carlo method at temperatures of 293, 333, and 353 K. The resulting computed equilibrium concentrations are in excellent agreement with experimental data. The effect of different reaction pathways was investigated. For a complete understanding of the equilibrium speciation, it is essential to take all elementary reactions into account because considering only the overall reaction of CO2 with MEA is insufficient. The effects of electrostatics and intermolecular van der Waals interactions were also studied, clearly showing that solvation of reactants and products is essential for the reaction. The Reaction Ensemble Monte Carlo using the continuous fractional component method opens the possibility of investigating the effects of the solvent on CO2 chemisorption by eliminating the need to study different reaction pathways and concentrate only on the thermodynamics of the system.
Subject
Fluid & Solid Mechanics
PID - Process & Instrumentation Development
TS - Technical Sciences
High Tech Systems & Materials
Chemistry
Industrial Innovation
To reference this document use:
http://resolver.tudelft.nl/uuid:6b56e4ec-11f0-4f7e-9fbb-f48f694ca459
TNO identifier
526501
Publisher
American Chemical Society
ISSN
1549-9618
Source
Journal of Chemical Theory and Computation, 11 (6), 2661-2669
Document type
article