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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

00925njm 22002777a 4500 dc Ghazipour, H. author Gutiérrez Vega, Alberto author Alavianmehr, M. M. author Hosseini, S. M. author Aparicio Martínez, Santiago author 2022-02 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. 0167-7322 http://hdl.handle.net/10259/6382 10.1016/j.molliq.2021.117953 Aminoacid ionic liquid Alkanols Liquid mixtures Hydrogen bonding Quantum chemistry Molecular dynamics Tuning the properties of ionic liquids by mixing with organic solvents: The case of 1-butyl-3-methylimidazolium glutamate with alkanols