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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, ...
Insights into Tris-(2-Hydroxylethyl)methylammonium Methylsulfate Aqueous Solutions
(
WILEY-VCH Verlag
, 2012 , Article)
We report herein a combined experimental–computational study on tris-(2-hydroxylethyl)methylammonium methylsulfate in water solutions, as a representative ionic liquid of the aqueous-solution behavior of hydroxylammonium-based ...
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 ...
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 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 ...
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 ...
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 ...
Adsorption equilibrium studies of CO2, CH4 and N2 on various modified zeolites at high pressures up to 200 bars
(
Elsevier B.V.
, 2018 , Article)
Power generation industries are mostly built on integrated gasification combine cycle (IGCC) which uses high pressure system to turn fossil fuels into pressurized gas i.e. synthesis gas (syngas) which in turn produce energy ...
Combined Experimental and Theoretical Study on High Pressure Methane Solubility in Natural Deep Eutectic Solvents
(
American Chemical Society
, 2019 , Article)
In this paper, we report high pressure experimental measurements and detailed density functional theory (DFT) as well as molecular dynamic (MD) simulations of methane (CH4) solubility in natural deep eutectic solvents ...