Browsing Chemical Engineering by Subject "Quantum chemistry"
Now showing items 1-5 of 5
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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 ... -
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 ... -
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, ... -
Viscous origin of ionic liquids at the molecular level: A quantum chemical insight
( Elsevier , 2014 , Article)The viscosity of selected families of ionic liquids has been assessed at the molecular level as a function of the intermolecular interactions using Density Functional Theory together with Atoms-in-a-Molecule and Natural ...