Browsing by Author "Alcalde, Rafael"
Now showing items 1-4 of 4
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Insights from quantum chemistry into piperazine-based ionic liquids and their behavior with regard to CO2
( Springer Verlag , 2014 , Article)The short-range properties of alkylpiperazine ionic liquids paired with propionate and lactate anions were analyzed and their affinity for CO 2 molecules studied using density functional theory. Anion-cation interactions ... -
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 ... -
Theoretical study on amino acid-based ionic pairs and their interaction with carbon nanostructures
( American Chemical Society , 2014 , Article)Quantum chemistry methods were used to analyze the properties of ionic pairs formed by combination of the 1-ethyl-3-methylimidazolium cation with anions derived from alanine, glycine, serine, and phenylalanine amino acids, ...