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Properties of Dialkylcarbonate + 1-Alkanol Mixtures at the Vacuum Interface
(
American Chemical Society
, 2016 , Article)
The properties of solutions formed by dialkylcarbonate + 1-alkanol solutions are studied using classic molecular dynamics simulations. The effects of solution composition, temperature, and dialkylcarbonate type have been ...
Insights from quantum chemistry into piperazine-based ionic liquids and their behavior with regard to CO2
(
Springer Verlag
, 2014 , Article)
The short-range properties of alkylpiperazine ionic liquids paired with propionate and lactate anions were analyzed and their affinity for CO 2 molecules studied using density functional theory. Anion-cation interactions ...
A quantum chemistry study of natural gas hydrates
(
Springer Verlag
, 2014 , Article)
The structure and properties of natural gas hydrates containing hydrocarbons, CO2, and N2 molecules were studied by using computational quantum chemistry methods via the density functional theory approach. All host cages ...
Theoretical study on amino acid-based ionic pairs and their interaction with carbon nanostructures
(
American Chemical Society
, 2014 , Article)
Quantum chemistry methods were used to analyze the properties of ionic pairs formed by combination of the 1-ethyl-3-methylimidazolium cation with anions derived from alanine, glycine, serine, and phenylalanine amino acids, ...
Insights into alkyl lactate + water mixed fluids
(
Elsevier B.V.
, 2014 , Article)
The properties and nanoscopic structure of alkyl lactate + water binary mixtures were studied at 298.15 K in the whole composition range. Thermophysical measurements and spectroscopic studies allowed analysing the ...
Gas Hydrate Prevention and Flow Assurance by Using Mixtures of Ionic Liquids and Synergent Compounds: Combined Kinetics and Thermodynamic Approach
(
American Chemical Society
, 2016 , Article)
The thermodynamic and kinetic hydrates inhibition effects of addition of synergents poly(ethylene oxide) (PEO) and vinyl caprolactum (VCAP) with ionic liquids 1-methyl-1-propylpyrrolidinium chloride [PMPy][Cl] and ...
Rheological, Thermodynamic, and Gas Solubility Properties of Phenylacetic Acid-Based Deep Eutectic Solvents
(
Wiley-VCH Verlag
, 2017 , Article)
Choline chloride + phenylacetic acid-based deep eutectic solvents are studied. Their most relevant experimental physicochemical properties at different mixing ratios together with the CO2 solubility data obtained in wide ...
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. ...
Investigation of Ester- and Amide-Linker-Based Porous Organic Polymers for Carbon Dioxide Capture and Separation at Wide Temperatures and Pressures
(
American Chemical Society
, 2016 , Article)
Organic compounds, such as covalent organic framework, metal–organic frameworks, and covalent organic polymers have been under investigation to replace the well-known amine-based solvent sorption technology of CO2 and ...
Interaction Mechanism Insights on the Solvation of Fullerene B(80)with Choline-based Ionic Liquids
(
American Chemical Society
, 2015 , Article)
Beyond carbon allotropes, other nanostructures such as fullerene B80 are attracting a growing interest due to their potential applications. The use of new materials based on fullerene B80 is still in a premature stage; ...