title: Simulating the reactions of CO2 in aqueous monoethanolamine solution by reaction ensemble Monte Carlo using the continuous fractional component method.
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.
authors.affiliation: Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime, and Materials Engineering, Delft University of Technology , Leeghwaterstraat 39, 2628CB Delft, The Netherlands.
authors.forename: Sayee Prasaad
authors.initials: SP
authors.lastname: Balaji
authors.affiliation: Laboratory of Organic Chemistry, Wageningen University , Dreijenplein 8, 6703HB Wageningen, The Netherlands.
authors.forename: Satesh
authors.initials: S
authors.lastname: Gangarapu
authors.affiliation: Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime, and Materials Engineering, Delft University of Technology , Leeghwaterstraat 39, 2628CB Delft, The Netherlands.
authors.forename: Mahinder
authors.initials: M
authors.lastname: Ramdin
authors.affiliation: Van't Hoff Institute for Molecular Sciences, University of Amsterdam , Science Park 904, 1098XH Amsterdam, The Netherlands.
authors.forename: Ariana
authors.initials: A
authors.lastname: Torres-Knoop
authors.affiliation: Laboratory of Organic Chemistry, Wageningen University , Dreijenplein 8, 6703HB Wageningen, The Netherlands.|Department of Chemical and Materials Engineering, King Abdulaziz University , Jeddah, Saudi Arabia.
authors.forename: Han
authors.initials: H
authors.lastname: Zuilhof
authors.affiliation: TNO , Leeghwaterstraat 46, 2628CA Delft, The Netherlands.
authors.forename: Earl L V
authors.initials: EL
authors.lastname: Goetheer
authors.affiliation: Van't Hoff Institute for Molecular Sciences, University of Amsterdam , Science Park 904, 1098XH Amsterdam, The Netherlands.
authors.forename: David
authors.initials: D
authors.lastname: Dubbeldam
authors.affiliation: Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime, and Materials Engineering, Delft University of Technology , Leeghwaterstraat 39, 2628CB Delft, The Netherlands.
authors.forename: Thijs J H
authors.initials: TJ
authors.lastname: Vlugt