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AuthorAtilhan, Mert
AuthorAparicio, Santiago
Available date2021-09-01T10:03:34Z
Publication Date2016
Publication NameJournal of Physical Chemistry C
ResourceScopus
URIhttp://dx.doi.org/10.1021/acs.jpcc.6b01826
URIhttp://hdl.handle.net/10576/22511
AbstractThe properties of the deep eutectic solvent based on choline chloride and levulinic acid, for 1:2 molar ratio, on the (100) surfaces of metals with face centered cubic crystal structures (Ag, Al, and Pt) are studied using classic molecular dynamics simulations. The densification, molecular arrangements and orientations, and electronic density at the metal interfaces are analyzed. Likewise, the dynamic properties of the involved molecules at the metal surfaces are quantified through selfdiffusion coefficients and compared with the behavior in the bulk liquid phases. Strong preferential adsorption at the metal surfaces by the molecules forming the deep eutectic solvents is inferred, which characteristics are analyzed as a function of the type of metal, the strength on metal-solvent interactions, and the changes in the nanoscopic properties of the solvent upon adsorption. The reported results show for the very first time the characteristics of metal-deep eutectic solvent hybrid materials. 2016 American Chemical Society.
SponsorThis work was funded by Qatar National Research Fund, National Priorities Research Program grant (NPRP 6-330-2- 140), Ministerio de Econom?a y Competitividad (Spain, Project CTQ2013-40476-R), and Junta de Castilla y Le?n (Spain, Project BU324U14). We also acknowledge The Foundation of Supercomputing Center of Castile and Le?n (FCSCL, Spain) for providing supercomputing facilities. The statements made herein are solely the responsibility of the authors.
Languageen
PublisherAmerican Chemical Society
SubjectChlorine compounds
Eutectics
Hybrid materials
Molecular dynamics
Molecules
Solvents
Deep eutectic solvents
Face centered cubic crystal structure
Face-centered cubic metals
Metal-solvent interaction
Molecular arrangements
Molecular dynamics simulations
Preferential adsorption
Self-diffusion coefficients
Metals
TitleDeep eutectic solvents on the surface of face centered cubic metals
TypeArticle
Pagination10400-10409
Issue Number19
Volume Number120
dc.accessType Abstract Only


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