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    Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10259/6208

    Título
    Insights on biodiesel blends with alkanol solvents
    Autor
    Ghazipour, H.
    Gutiérrez Vega, AlbertoUBU authority
    Mohammad-Aghaie, D.
    Alavianmher, M. M.
    Hosseini, S. M.
    Aparicio Martínez, SantiagoUBU authority
    Publicado en
    Journal of Molecular Liquids. V. 332, 115864
    Editorial
    Elsevier
    Fecha de publicación
    2021-06
    ISSN
    0167-7322
    DOI
    10.1016/j.molliq.2021.115864
    Abstract
    Thermophysical properties of mixtures of fatty acid esters with alkanols were measured in the whole composition range as a function of temperature for understanding features of biodiesel blends. Excess and mixing properties calculated from experimental measurements allowed to quantify and analyze the intermolecular forces in the considered systems. Likewise, molecular modelling studies using quantum chemistry and classical molecular dynamics simulations led to a detailed characterization of these systems at the nanoscopic level. The nature of hydrogen bonding in these liquid mixtures was particularly analyzed from macroscopic properties and theoretical modelling results. The reported experimental and computational study allowed to infer the relationships between the intermolecular forces and additional microscopic features and the mixtures macroscopic properties, which are relevant for the development and characterization of biodiesels. The non-ideality behavior of the studied systems shows relevant changes in hydrogen bonding structuring upon mixing, with the fatty acid esters largely disrupting the alcohols self-association, although ester – alcohol hydrogen bonding is developed, this type of interactions is remarkably weaker than those for alcohols. Therefore, the studied biodiesel blends macroscopic properties may be tuned and controlled through the amount of alcohols in the mixtures and rooted on its effect on hydrogen bonding.
    Palabras clave
    Biodiesel
    Fatty acid esters
    Alkanol
    Thermophysics
    Hydrogen bonding
    Molecular modelling
    Materia
    Química física
    Chemistry, Physical and theoretical
    URI
    http://hdl.handle.net/10259/6208
    Versión del editor
    https://doi.org/10.1016/j.molliq.2021.115864
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