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Properties of Dialkylcarbonate + 1-Alkanol Mixtures at the Vacuum Interface
(
American Chemical Society
, 2016 , Article)
The 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 ...
Self-organization in ionic liquids: From bulk to interfaces and films
(
Sociedade Brasileira de Quimica
, 2016 , Article)
In this contribution we present an overview on the relation between the complex structure of ionic liquids (ILs) and its impact in the field of surface science. The results herein described result mainly from modeling and ...
Insights into choline chloride-phenylacetic acid deep eutectic solvent for CO2 absorption
(
Royal Society of Chemistry
, 2016 , Article)
The 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 ...
Interfacial properties of 1-ethyl-3-methylimidazolium glycinate ionic liquid regarding CO2, SO2 and water from molecular dynamics
(
Elsevier B.V.
, 2016 , Article)
The 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. ...
Physicochemical Insights on Alkylcarbonate-Alkanol Solutions
(
American Chemical Society
, 2016 , Article)
Macroscopic properties and structuring at the molecular level of dialkylcarbonate + 1-alkanol mixed fluids have been studied as a function of alkyl chain lengths in 1-alkanol and dialkylcarbonate, mixture composition, and ...
Deep eutectic solvents on the surface of face centered cubic metals
(
American Chemical Society
, 2016 , Article)
The 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 ...
A molecular dynamics study on aminoacid-based ionic liquids
(
Elsevier
, 2016 , Article)
The properties of aminoacid based ionic liquids are studied using classic molecular dynamic simulations. Ionic liquids comprising glycine, serine, alanine and phenyl alanine anions combined with 1-ethyl-3-methylimidazolium, ...