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AuthorHerrera, Cesar
AuthorGarcia, Gregorio
AuthorAlcalde, Rafael
AuthorAtilhan, Mert
AuthorAparicio, Santiago
Available date2021-09-01T10:02:39Z
Publication Date2016
Publication NameJournal of Molecular Liquids
ResourceScopus
URIhttp://dx.doi.org/10.1016/j.molliq.2016.05.038
URIhttp://hdl.handle.net/10576/22333
AbstractThe 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.
SponsorThis 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.
Languageen
PublisherElsevier B.V.
SubjectAmino 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
TitleInterfacial properties of 1-ethyl-3-methylimidazolium glycinate ionic liquid regarding CO2, SO2 and water from molecular dynamics
TypeArticle
Pagination910-917
Volume Number220
dc.accessType Abstract Only


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