عرض بسيط للتسجيلة

المؤلفAtilhan, Mert
المؤلفAparicio, Santiago
تاريخ الإتاحة2021-09-01T10:03:34Z
تاريخ النشر2016
اسم المنشورJournal of Physical Chemistry C
المصدرScopus
معرّف المصادر الموحدhttp://dx.doi.org/10.1021/acs.jpcc.6b01826
معرّف المصادر الموحدhttp://hdl.handle.net/10576/22511
الملخصThe 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.
راعي المشروعThis 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.
اللغةen
الناشرAmerican Chemical Society
الموضوعChlorine 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
العنوانDeep eutectic solvents on the surface of face centered cubic metals
النوعArticle
الصفحات10400-10409
رقم العدد19
رقم المجلد120
dc.accessType Abstract Only


الملفات في هذه التسجيلة

الملفاتالحجمالصيغةالعرض

لا توجد ملفات لها صلة بهذه التسجيلة.

هذه التسجيلة تظهر في المجموعات التالية

عرض بسيط للتسجيلة