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oai:riubu.ubu.es:10259/63822022-12-02T12:11:35Zcom_10259_6185com_10259_3591com_10259.4_106com_10259_2604com_10259_4323com_10259_5086col_10259_6186col_10259_4330

Ghazipour, H. Gutiérrez Vega, Alberto Alavianmehr, M. M. Hosseini, S. M. Aparicio Martínez, Santiago 2022-02-01T09:32:50Z 2022-02-01T09:32:50Z 2022-02 0167-7322 http://hdl.handle.net/10259/6382 10.1016/j.molliq.2021.117953 Binary liquid mixtures of 1-butyl-3-methylimidazolium glutamate acid ([bmim][glu]) with alkanols (1-propanol, isobutanol and 1,2-propanediol) are studied in the full composition range as a function of temperature using a combined experimental and computational chemistry approach. Experimental thermophysical information as well as derived excess and mixing properties allowed to characterize these complex liquid mixtures in terms of deviation from ideality as well their relationships with the developed intermolecular forces and changes with the type of considered alkanols. Theoretical studies using quantum chemistry and classical molecular dynamics simulations provided nanoscopic characterization on the studied fluids, with particular attention to the extension and nature of hydrogen bonding and its effects on molecular arrangements and mixed fluids’ properties. The reported study provides a micro and macroscopic characterization of the considered aminoacid-based ionic liquid mixtures, thus contributing to the knowledge of sustainable ionic liquid systems mixed with organic solvents for fine tuning properties and developing task specific applications. Shiraz University of Technology and Ministerio de Ciencia, Innovación y Universidades (Spain, project RTI2018-101987-B-I00). application/pdf eng Elsevier Journal of Molecular Liquids. 2022, V. 347, 117953 https://doi.org/10.1016/j.molliq.2021.117953 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 Aminoacid ionic liquid Alkanols Liquid mixtures Hydrogen bonding Quantum chemistry Molecular dynamics Química física Chemistry, Physical and theoretical Tuning the properties of ionic liquids by mixing with organic solvents: The case of 1-butyl-3-methylimidazolium glutamate with alkanols info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Journal of Molecular Liquids 347 117953