Show simple item record

AuthorAltamash, Tausif
AuthorAtilhan, Mert
AuthorAliyan, Amal
AuthorUllah, Ruh
AuthorGarcía, Gregorio
AuthorAparicio, Santiago
Available date2021-09-05T05:40:09Z
Publication Date2016
Publication NameRSC Advances
ResourceScopus
ISSN20462069
URIhttp://dx.doi.org/10.1039/c6ra22312e
URIhttp://hdl.handle.net/10576/22668
AbstractThe properties of choline chloride plus phenylacetic acid deep eutectic solvents in neat liquid state and upon absorption of CO2 are analyzed using a theoretical approach combining quantum chemistry using Density Functional Theory and classic molecular dynamics methods. This study investigates the physicochemical properties, structuring, dynamics and interfacial behavior of the selected deep eutectic solvent from the nano-size point of view to infer its viability for effective CO2 capture. DFT results provided information on the mechanism of short-range interactions between CO2 and the studied DES, showing a better performance than previously studied DES. The mechanism of CO2 capture is analyzed considering model flue gas, showing a two-stage process with water, CO2 and N2 molecules developing adsorbed layers at the interface but in different regions. Water adsorbed layers would delay the migration of CO2 molecules toward bulk liquid regions, which should be considered for developing large-scale applications.
Languageen
PublisherRoyal Society of Chemistry
SubjectChemical analysis
Chlorine compounds
Density functional theory
Eutectics
Molecular dynamics
Molecules
Phase interfaces
Quantum chemistry
Quantum theory
Solvents
Deep eutectic solvents
Interfacial behaviors
Large-scale applications
Molecular dynamics methods
Phenylacetic acid
Physicochemical property
Short range interactions
Theoretical approach
Carbon dioxide
TitleInsights into choline chloride-phenylacetic acid deep eutectic solvent for CO2 absorption
TypeArticle
Pagination109201-109210
Issue Number110
Volume Number6
dc.accessType Abstract Only


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record