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Título : On the volumetric properties of 2-hydroxy ethylammonium formate ionic liquid under high-pressures: Measurement and molecular dynamics
Autor : Hosseini, S. M. .
Aparicio Martínez, Santiago
Alavianmehr, M. M. .
Khalifeh, R. .
Publicado en: Journal of Molecular Liquids. 2018, V. 266, p. 751-761
Editorial : Elsevier
Fecha de publicación : sep-2018
Fecha de disponibilidad: 15-sep-2020
ISSN : 0167-7322
DOI: 10.1016/j.molliq.2018.06.074
Resumen : This work aims to report not only the new measurement for densities of 2-hydroxy ethylammonium formate (2-HEAF) ionic liquid under high-pressures but also molecular dynamics considerations of nanoscopic characterization for physicochemical properties in the pressure range studied. High-pressure densities of 2-HEAF showed smooth trends with temperature and pressure variations. Measurements were carried out at temperatures T = (298.15 to 333.15) K and at pressures P = (0.1 to 40) MPa. The high-pressure densities of 2-HEAF have also been correlated by the use of Tait equation with AARD equal to 0.031% and the mechanical coefficients including the isothermal compressibility, isobaric expansivity and thermal pressure were estimated. Molecular dynamics simulations were carried out in the same pressure – temperature range as the experimental study. Force field was validated against experimental results and the microscopic structure was analyzed in terms of intermolecular interactions and their evolution with temperature and pressure.
Materia: Química física
Chemistry, Physical and theoretical
Licencia: https://creativecommons.org/licenses/by-nc-nd/4.0/
URI : http://hdl.handle.net/10259/4860
Versión del editor: https://doi.org/10.1016/j.molliq.2018.06.074
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