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oai:riubu.ubu.es:10259/61702024-06-12T11:48:59Zcom_10259_4323com_10259_5086com_10259_2604com_10259.4_2527com_10259_6168col_10259_4330col_10259.4_2528col_10259_6169

Tamayo Ramos, Juan Antonio Martel Martín, Sonia Barros García, Rocío Bol Arreba, Alfredo Atilhan, Mert Aparicio Martínez, Santiago 2021-11-17T13:56:37Z 2021-11-17T13:56:37Z 2022-01 0167-7322 http://hdl.handle.net/10259/6170 10.1016/j.molliq.2021.117714 The nature of flavonoids in polar organic solvents solutions is studied using classical molecular dynamics simulations considering quercetin as an archetypical flavonoid and acetone, dimethylformamide and dimethyl sulfoxide as representatives of solvents with different polarity. The solvation, intermolecular forces (hydrogen bonding) and interactions of the flavonoid with the solvents are analyzed. Likewise, the role of quercetin on changing the solvent properties and the possibility of acting as a solubility enhancer for fullerenes (C60) are studied by considering the properties of C60 fullerene in quercetin plus polar solvents solutions. The reported results provide information on the nature of the considered complex liquid mixtures and analyze the possibility of using flavonoids as natural, non-toxic, modifiers of traditional polar organic solvents and to improve the solubility of complex solutes such as fullerene nanoparticles. Junta de Castilla y Leon (Spain, project NANOCOMP - BU058P20) and Ministerio de Ciencia, Innovación y Universidades (Spain, project RTI2018-101987-B-I00). We also acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities. eng Elsevier Journal of Molecular Liquids. 2022, V. 345, 117714 https://doi.org/10.1016/j.molliq.2021.117714 info:eu-repo/grantAgreement/Junta de Castilla y León//BU058P20//NANOCOMP: Development of safe by design tools and recommendations for complex nanomaterial formulations info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-101987-B-I00/ES/NANOCOMPOSITES POROSOS DE LIQUIDOS IONICOS PARA EL ALMACENAMIENTO DE METANO Attribution-NonCommercial-NoDerivatives 4.0 Internacional http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess Flavonoids Polar solvents Fullerenes Solubility Nanostructuring Molecular dynamics Microbiología Química física Microbiology Chemistry, Physical and theoretical On the behavior of quercetin + organic solvent solutions and their role for C60 fullerene solubilization info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion