Interfacial properties of 1-ethyl-3-methylimidazolium glycinate ionic liquid regarding CO2, SO2 and water from molecular dynamics
Author | Herrera, Cesar |
Author | Garcia, Gregorio |
Author | Alcalde, Rafael |
Author | Atilhan, Mert |
Author | Aparicio, Santiago |
Available date | 2021-09-01T10:02:39Z |
Publication Date | 2016 |
Publication Name | Journal of Molecular Liquids |
Resource | Scopus |
Abstract | The surface properties of 1-ethyl-3-methylimidazolium glycinate ionic liquid, as a model of amino acid-based compounds, in contact with a vacuum, CO2, SO2 and flue gas phases are studied using molecular dynamics simulations. The orientation of ions at the interface and the characteristics of the adsorbed gas layers are inferred from the theoretical study. Densely adsorbed layers are obtained for CO2 molecules at fast adsorption rates, with CO2 interacting preferentially with imidazolium cations at the interface. SO2 is adsorbed faster than CO2 at the ionic liquid interface, showing large affinity for glycinate anions. The contact of the studied ionic liquid with a model flue gas leads to the fast development of an adsorbed layer of water molecules, with CO2 molecules being adsorbed on top of this water layer. Therefore, the interface is initially blocked by the presence of water molecules, which would delay the adsorption and diffusion of CO2 molecules across the ionic liquid interface. 2016 Elsevier B.V. All rights reserved. |
Sponsor | This work was made possible by Ministerio de Economa y Competitividad (Spain, project CTQ2013-40476-R ) and Junta de Castilla y Len (Spain, project BU324U14 ). Gregorio Garca acknowledges the funding by Junta de Castilla y Len, cofunded by European Social Fund, for a postdoctoral contract. We also acknowledge The Foundation of Supercomputing Center of Castile and Len (FCSCL, Spain) and Computing and Advanced Technologies Foundation of Extremadura (CnitS, LUSITANIA Supercomputer, Spain) for providing supercomputing facilities. The statements made herein are solely the responsibility of the authors. |
Language | en |
Publisher | Elsevier B.V. |
Subject | Amino acids Carbon dioxide Flue gases Flues Gases Interfaces (materials) Ionic liquids Molecular dynamics Molecules Vacuum Acid gas Adsorbed gas layer Adsorption rates Imidazolium cation Interfacial property Molecular dynamics simulations Presence of water Theoretical study Phase interfaces |
Type | Article |
Pagination | 910-917 |
Volume Number | 220 |
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Chemical Engineering [1172 items ]