The intrinsic molecular polarity of a molecule, i.e. its dipole moment, seems to have an important role in the mixing process of an Ionic Liquid and a Molecular Liquid. In this work we report a complete study on the overall organization of a 1:1 binary mixture of Ethylammonium Nitrate and Ethylene Glycol by means of Wide Angle X-Ray Scattering, Raman Spectroscopy and Far Infrared Spectroscopy. The interpretation of all the experimental data was aided by a variety of computational models obtained via Classical Molecular Dynamics, ab initio Molecular Dynamics and DFT calculations. We observe that in the samples examined the Nitrate anion is strongly solvated by glycol molecules. This interaction has notable consequences on experimental observations.
A joint experimental and computational study on ethylammonium nitrate-ethylene glycol 1:1 mixture. Structural, kinetic, dynamic and spectroscopic properties / Mariani, A.; Bencivenni, L.; Caminiti, R.; Gontrani, L.; Campetella, M.; Fasolato, C.; Capitani, F.; Postorino, P.; Fasolato, C.; Daniele, M.; Lupi, S.; Caminiti, R.. - In: JOURNAL OF MOLECULAR LIQUIDS. - ISSN 0167-7322. - 226:(2017), pp. 2-8. [10.1016/j.molliq.2016.08.043]
A joint experimental and computational study on ethylammonium nitrate-ethylene glycol 1:1 mixture. Structural, kinetic, dynamic and spectroscopic properties
Mariani A.;
2017-01-01
Abstract
The intrinsic molecular polarity of a molecule, i.e. its dipole moment, seems to have an important role in the mixing process of an Ionic Liquid and a Molecular Liquid. In this work we report a complete study on the overall organization of a 1:1 binary mixture of Ethylammonium Nitrate and Ethylene Glycol by means of Wide Angle X-Ray Scattering, Raman Spectroscopy and Far Infrared Spectroscopy. The interpretation of all the experimental data was aided by a variety of computational models obtained via Classical Molecular Dynamics, ab initio Molecular Dynamics and DFT calculations. We observe that in the samples examined the Nitrate anion is strongly solvated by glycol molecules. This interaction has notable consequences on experimental observations.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
