Browsing by Author "Canales, Roberto, I"

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    Hydrogen bond donor and alcohol chain length effect on the physicochemical properties of choline chloride based deep eutectic solvents mixed with alcohols
    (2022) Cotroneo-Figueroa, Vincenzo P.; Gajardo-Parra, Nicolas F.; Lopez-Porfiri, Pablo; Leiva, Angel; Gonzalez-Miquel, Maria; Garrido, Jose Matias; Canales, Roberto, I
    Deep eutectic solvents are mixtures typically composed by a hydrogen bond donor and a hydrogen bond acceptor. They have appeared as an alternative of ionic liquids in several processes due to their tunability, biodegradability and low cost. Recently, deep eutectic solvents have been studied as potential solvents for different applications. Then, their physicochemical properties need to be characterized for understanding the interaction between its constituents and with other compounds. Deep eutectic solvents prepared for this work are based on choline chloride mixed with ethylene glycol, 1,3-propanediol or 1,4-butanediol at a 1:3 mol ratio. FT-IR spectra was obtained for comparing the different structures of those deep eutectic solvents. Density and viscosity of the prepared deep eutectic solvents were measured from 293.15 K to 333.15 K at 101.13 kPa. Also, the same properties at the same temperature and pressure conditions were obtained for the mixtures of the three deep eutectic solvents with four alcohols: methanol, ethanol, 1-propanol or 1-butanol. Physicochemical (i.e density and excess volume) and transport properties (i.e viscosity) were measured and predicted using PC-SAFT and Free Volume Theory, respectively, for understanding the effect of the temperature variation, the length of the alcohol chain, and length of the hydrogen bond donor on the configurational aspects of the mixture. Subsequently, a prediction of the excess molar enthalpy was performed with COSMO-RS in order to assess the behavior of the same variables on different type of intermolecular interactions from the energetic point of view. The results suggest that mixing each deep eutectic solvent with an alcohol produce negative molar excess volumes and molar excess enthalpies, observing a higher affinity between unlike species. (C) 2021 Elsevier B.V. All rights reserved.
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    Impact of deep eutectic solvents and their constituents on the aqueous solubility of phloroglucinol dihydrate
    (2021) Gajardo-Parra, Nicolas F.; Do, Hoang T.; Yang, Mengyi; Perez Correa, Jose Ricardo; Garrido, Jose Matias; Sadowski, Gabriele; Held, Christoph; Canales, Roberto, I
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    Improving the separation of guaiacol from n-hexane by adding choline chloride to glycol extracting agents
    (2022) Arroyo-Avirama, Andres F.; Ormazabal-Latorre, Sebastian; Jogi, Ramakrishna; Gajardo-Parra, Nicolas F.; Pazo-Carballo, Cesar; Ascani, Moreno; Virtanen, Pasi; Matias Garrido, Jose; Held, Christoph; Maki-Arvela, Paivi; Canales, Roberto, I
    Bio-oil is an important candidate to replace oil-derived products since it origins from renewable sources such as biomass. However, oxygenated bio-oil-based compounds require upgrading and further separation and purification for obtaining valuable compounds. Guaiacol is an important lignin derivative obtained from bio-oil, and it is a precursor for obtaining high-value-added molecules through heterogeneous catalysis. Alkanes are typical solvents for the guaiacol catalytical upgrading, so it is important to understand the extraction of guaiacol or guaiacol-like molecules from alkanes systems. This work reports the potential applicability of glycols and their corresponding eutectic mixtures with choline chloride as liquid-liquid extracting agents of guaiacol from n-hexane. The liquid-liquid equilibrium of six ternary systems composed of guaiacol +n-hexane + glycol or eutectic mixture is reported at 313.15 K and 101.3 kPa. Glycols selected as hydrogen bond donors were ethylene glycol, 1,2-propanediol, and 1,4butanediol, while choline chloride was chosen as the hydrogen bond acceptor for preparing three eutectic mixtures using the glycols mentioned earlier. Density and viscosity of pure components and binary mixtures composed of guaiacol + glycols or guaiacol + eutectic mixture were measured at temperatures between 293.15 K and 333.15 K at 101.13 kPa. Density and liquid-liquid equilibrium data were modeled with PC-SAFT, and binary parameters were only used between the studied glycols and guaiacol. The results showed that the constituents of the eutectic mixtures did not distribute in the n-hexane phase, which was validated by NMR and GC. The viscosity of the pure components was correlated using PCSAFT + Free Volume Theory, which allowed predicting the viscosity of mixtures by using binary parameters that were fitted to viscosity-independent data. The results obtained show that there is a high affinity between the guaiacol and the eutectic mixtures, based on observations about the negative excess volumes and the liquid-liquid equilibria. The eutectic mixtures are better for extracting guaiacol than their respective glycol-based constituents since they have higher selectivity and distribution coefficients and are larger miscibility gaps with the n-hexane phase compared to the studied glycols.(c) 2022 Elsevier B.V. All rights reserved.
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    Interfacial properties of fluorinated (F)-gases in azeotropic condition
    (2022) Gonzalez-Barramuno, Bastian; Cea-Klapp, Esteban; Polishuk, Ilya; Canales, Roberto, I; Quinteros-Lama, Hector; Matias Garrido, Jose
    The interfacial behavior in refrigerant mixtures has a major impact on heat transfer coefficients during the vaporization and condensation stages. Therefore it is appropriate to have robust models to predict their properties. In this work, molecular dynamic simulations together with density gradient theory combined with the statistical associating fluid theory of variable range employing a Mie potential (SAFT-VRMie) have been employed to model and understand the interfacial behavior in systems of azeotropic refrigerant mixtures of fluorinated gases (R32, R125, R134a, R143a, and R152a) blended with propane (R290). It is demonstrated that despite the high-non ideal behavior in these mixtures, both approaches are capable of reproducing the minimum in surface tension (aneotropy) as a function of composition and temperature for the considered mixtures. It is concluded that the minimum occurs close but not equal to the azeotropic condition. Besides, it is also observed that the azeotropic condition acts as a switching point, in which R290 starts to accumulate at the interface positively. In contrast, in all mixtures, mixtures F-gases do not exhibit surface activity. Finally, the involving azeotropic condition was reduced, without loss of rigor, to a simpler problem that involves the VLE of a pseudo-pure component, in which molecular properties are characterized to be used in molecular simulations. (c) 2022 Elsevier B.V. All rights reserved.