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    Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10259/4860

    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, SantiagoAutoridad UBU Orcid
    Alavianmehr, M. M.
    Khalifeh, R.
    Publicado en
    Journal of Molecular Liquids. 2018, V. 266, p. 751-761
    Editorial
    Elsevier
    Fecha de publicación
    2018-09
    ISSN
    0167-7322
    DOI
    10.1016/j.molliq.2018.06.074
    Résumé
    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
    URI
    http://hdl.handle.net/10259/4860
    Versión del editor
    https://doi.org/10.1016/j.molliq.2018.06.074
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    Documento(s) sujeto(s) a una licencia Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
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    Nombre:
    Hosseini-JML_2018.pdf
    Tamaño:
    1.343Mo
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