Browsing by Author "Herrera, Cesar"
Now showing items 1-3 of 3
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A molecular dynamics study on aminoacid-based ionic liquids
Herrera, Cesar; García, Gregorio; Atilhan, Mert; Aparicio, Santiago ( 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, ... -
Interfacial properties of 1-ethyl-3-methylimidazolium glycinate ionic liquid regarding CO2, SO2 and water from molecular dynamics
Herrera, Cesar; Garcia, Gregorio; Alcalde, Rafael; Atilhan, Mert; Aparicio, Santiago ( 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. ... -
Theoretical study on amino acid-based ionic pairs and their interaction with carbon nanostructures
Herrera, Cesar; Alcalde, Rafael; Atilhan, Mert; Aparicio, Santiago ( 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, ...