Browsing by Author "Garcia G."
Now showing items 1-7 of 7
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Investigation of the performance of biocompatible gas hydrate inhibitors via combined experimental and DFT methods
Mohamed, N.A.; Tariq, M.; Atilhan, M.; Khraisheh, Majeda; Rooney, D.; Garcia, G.; Aparicio, S.... more authors ... less authors ( Academic Press , 2017 , Article)In this work, three ionic liquids (ILs) from the bio-compatible family of choline cations attached to anions of varying hydrophobicity namely: choline acetate (ChOAc), choline bistriflamide (ChNtf2), and choline chloride ... -
Nanowetting of Graphene by Ionic Liquid Droplets
Herrera, C.; Garcia, G.; Atilhan, M.; Aparicio, S. ( American Chemical Society , 2015 , Article)The behavior of nanodroplets formed by amino acid based 1-ethyl-3-methylimidazolium glycine ionic liquid on graphene sheets was studied using classic molecular dynamics. Nanodroplets of different sizes were analyzed, and ... -
Structure of alkylcarbonate + n-alkane mixed fluids
Garcia, G.; Trenzado, J.L.; Alcalde, R.; Rodriguez-Delgado, A.; Atilhan, M.; Aparicio, S.... more authors ... less authors ( American Chemical Society , 2014 , Article)The properties of dialkylcarbonate + n-alkane mixed fluids were studied both from macroscopic and from microscopic viewpoints using thermophysical measurements combined with classic molecular dynamics simulations and DFT ... -
Systematic Study on the Viscosity of Ionic Liquids: Measurement and Prediction
Alcalde, R.; Garcia, G.; Atilhan, M.; Aparicio, S. ( American Chemical Society , 2015 , Article)Dynamic viscosity for twenty-seven ionic liquids involving ions with molecular structures selected to infer the effects of molecular structure on fluids' viscosity is reported in this work as a function of temperature. The ... -
The impact of charges in force field parameterization for molecular dynamics simulations of deep eutectic solvents
Garcia, G.; Atilhan, M.; Aparicio, S. ( Elsevier , 2015 , Article)The nanoscopic characteristics and macroscopic physicochemical properties of choline chloride:levulinic acid (1:2 mole ratio) deep eutectic solvent are analyzed from molecular dynamics simulations. Considering the ionic ... -
Theoretical study on the solvation of C60 fullerene by ionic liquids
Garcia, G.; Atilhan, M.; Aparicio, S. ( American Chemical Society , 2014 , Article)The solvation of C60 fullerene by 24 different ionic liquids belonging to the imidazolium, piperazinium, and cholinium families was analyzed from a nanoscopic viewpoint using classic molecular dynamics simulations and ... -
Viscous origin of ionic liquids at the molecular level: A quantum chemical insight
Garcia, G.; Atilhan, M.; Aparicio, S. ( 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 ...