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Experimental and DFT Approach on the Determination of Natural Gas Hydrate Equilibrium with the Use of Excess N2 and Choline Chloride Ionic Liquid as an Inhibitor
(
American Chemical Society
, 2016 , Article)
This work presents the characterization of hydrate-forming conditions of a Qatari natural gas-type mixture, QNG-S1, obtained using two different experimental methods, namely, a benchtop reactor and a gas hydrate autoclave. ...
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 ...
Flavonol-carbon nanostructure hybrid systems: A DFT study on the interaction mechanism and UV/Vis features
(
Royal Society of Chemistry
, 2016 , Article)
Flavonols are a class of natural compounds with potential biological and pharmacological applications. They are also natural pigments responsible for the diversity of colors in plants. Flavonols offer the possibility of ...
A molecular dynamics study on aminoacid-based ionic liquids
(
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, ...