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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 ...
Investigation of the performance of biocompatible gas hydrate inhibitors via combined experimental and DFT methods
(
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 ...
A detailed study of cholinium chloride and levulinic acid deep eutectic solvent system for CO2capture via experimental and molecular simulation approaches
(
Royal Society of Chemistry
, 2015 , Article)
Choline chloride + levulinic acid deep eutectic solvent is studied as a suitable material for CO2capturing purposes. The most relevant physicochemical properties of this solvent are reported together with the CO2solubility ...