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• W3100483397 endingPage "114789" @default.
• W3100483397 startingPage "114789" @default.
• W3100483397 abstract "In this work we report on the structural and quantitative analysis of the water association in ethylammonium nitrate mixtures (EAN + H2O) using multivariate curve resolution based on alternate least squares (MCR-ALS) of Near Infrared (NIR) spectra and Car-Parrinello Molecular Dynamics (MD) simulations. MCR-ALS methodology was used to determine the concentration of the chemical species in the EAN + H2O mixtures, as well as the molar ratio between the coordinated EAN-H2O species. Measurements were performed over the entire range of IL mass fraction at three temperatures 298.15 K, 308.15 K and 318.15 K. The experimental results revealed the existence of three chemical environments, bulk water (H2O), neat ionic liquid (EAN), and solvated ionic liquid (EAN-H2O) in the mixtures. The hydration process of EAN was observed to be favorable for EAN mole fractions lower than 0.138. Car-Parrinello MD simulations were used to perform the structural analysis of selected mixtures. Simulations showed an increase of the water/EAN molar ratio in EAN-water complexes when the percentage of water in the mixtures was increased. In addition, they confirmed the reliability of previous classical MD simulations to analyze the interactions in the hydrogen-bonded network that is solvating EAN anions and cations." @default.
• W3100483397 created "2020-11-23" @default.
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• W3100483397 date "2021-04-01" @default.
• W3100483397 modified "2023-10-16" @default.
• W3100483397 title "Structural and quantitative analysis of water association in ethylammonium nitrate mixtures using soft modeling resolution of NIR spectra and molecular dynamics simulations" @default.
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• W3100483397 doi "https://doi.org/10.1016/j.molliq.2020.114789" @default.
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