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    Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10259/6217

    Título
    Nanoscopic characterization of type II porous liquid and its use for CO2 absorption from molecular simulation
    Autor
    Atilhan, Mert
    Cincotti, Alberto
    Aparicio Martínez, SantiagoAutoridad UBU Orcid
    Publicado en
    Journal of Molecular Liquids. 2021, V. 330, 115660
    Editorial
    Elsevier
    Fecha de publicación
    2021-05
    ISSN
    0167-7322
    DOI
    10.1016/j.molliq.2021.115660
    Resumo
    The properties of cage(33:133) macrocycle in perchloropropene (PCP) as model for type II porous liquids were studied using molecular simulation tools. Likewise, the behaviour of CO2 in these porous liquid phases were studied to analyse the nanoscopic mechanism for carbon capture purposes. Quantum chemistry calculations using Density Functional Theory were carried out to characterize the intermolecular forces between cage, solvent and CO2 molecules. Molecular dynamics simulations of liquid phases at different cage concentration provides information on the structuring, aggregation, solvation and dynamic properties of these porous liquids. The reported results led to a full characterization of the features controlling type II porous liquids properties as well as the behaviour of carbon dioxide in them, thus providing the required information for the proper design of porous liquids and their use for carbon capturing operations. The nanoscopic structure of the studied fluids showed that it is possible to solubilize suitable amounts of the cages in the solvents to develop a network of pores in the liquid to capture CO2 in an efficient way.
    Palabras clave
    Porous liquids
    Carbon dioxide
    Molecular simulation
    Intermolecular forces
    Materia
    Química física
    Chemistry, Physical and theoretical
    URI
    http://hdl.handle.net/10259/6217
    Versión del editor
    https://doi.org/10.1016/j.molliq.2021.115660
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