Browsing by Author "Aparicio, S."
Now showing items 21-31 of 31
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Nanowetting of Graphene by Ionic Liquid Droplets
( 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 ... -
Review on the Use of Ionic Liquids (ILs) as Alternative Fluids for CO2 Capture and Natural Gas Sweetening
( American Chemical Society , 2010 , Article)The capture of CO2 from flue gases derived from fossil-fueled power plants and the absorption of CO2/H2S for natural gas sweetening purposes are two relevant industrial problems closely related to very important environmental, ... -
Structure of alkylcarbonate + n-alkane mixed fluids
( 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 ... -
Study on hydroxylammonium-based ionic liquids. I. Characterization
( American Chemical Society , 2011 , Article)Two selected ammonium-based ionic liquids, 2-hydroxyethyltrimethylammonium l-(+)-lactate and tris(2-hydroxyethyl)methylammonium methylsulfate, were fully characterized. The most relevant thermophysical properties of pure ... -
Study on hydroxylammonium-based ionic liquids. II. Computational analysis of CO2 absorption
( American Chemical Society , 2011 , Article)In the previous work of this series, we reported a wide experimental and computational analysis of the properties of hydroxylammonium-based ionic liquids. This family of ionic liquids shows very favorable economical, ... -
Systematic Study on the Viscosity of Ionic Liquids: Measurement and Prediction
( 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
( 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 studies of methane adsorption on Silica-Kaolinite interface for shale reservoir application
( Elsevier B.V. , 2021 , Article)Shale gas is mostly made up of methane and is currently being exploited in fulfilling the world's energy demands. Density Functional Theory (DFT) and Molecular Dynamics (MD) techniques are employed for understanding methane ... -
Theoretical study on the solvation of C60 fullerene by ionic liquids
( 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 behavior of imidazolium-based ionic liquids
(2013 , Article)The viscosity of four imidazolium-based ionic liquids is analyzed as a function of pressure and temperature. Experimental measurements were carried out using an electromagnetic moving piston viscometer in the 303-353 K and ... -
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 ...