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AuthorAtilhan, Mert
AuthorAparicio, Santiago
Available date2021-03-25T11:33:35Z
Publication Date2016
Publication NameJournal of Physical Chemistry C
ResourceScopus
URIhttp://dx.doi.org/10.1021/acs.jpcc.6b08952
URIhttp://hdl.handle.net/10576/17996
AbstractThe properties of solutions formed by dialkylcarbonate + 1-alkanol solutions are studied using classic molecular dynamics simulations. The effects of solution composition, temperature, and dialkylcarbonate type have been analyzed. The structure at the interface was analyzed and compared with the bulk liquid phases, with special attention to surface composition, molecular orientation, and intermolecular forces. Evaporation rates were also calculated as a function of temperature. Reported results provide a detailed characterization of interfacial properties of the presented complex systems at the nanoscopic level for the first time.
Languageen
PublisherAmerican Chemical Society
SubjectChemical bonds
Molecular dynamics
Molecular orientation
Bulk liquid
Evaporation rate
Inter-molecular forces
Interfacial property
Molecular dynamics simulations
Properties of solutions
Solution composition
Vacuum interfaces
Viscosity measurement
TitleProperties of Dialkylcarbonate + 1-Alkanol Mixtures at the Vacuum Interface
TypeArticle
Pagination29126-29134
Issue Number51
Volume Number120
dc.accessType Abstract Only


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