Browsing by Author "Arroyo Avirama, Andrés Felipe"

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    Methoxyphenols extraction from hydrodeoxygenation aliphatic-model phases: An in-silico and experimental study
    (Elsevier B.V., 2025) Ormazabal Latorre, Sebastián; Arroyo Avirama, Andrés Felipe; Canales Muñoz, Roberto
    The catalytic hydrogenation of bio-oil is a promising approach for utilizing lignocellulosic residues and achieving carbon-neutral goals by 2050. Hydrodeoxygenation is commonly used as an upgrading method to convert oxygenated into aliphatic or aromatic compounds for fuel applications. However, catalyst deactivation is one of the main issues associated with this technology due to the presence of some methoxyphenols. This study employs an in-silico approach using the COSMO-RS model and the CHEM21 guide to select solvents for extracting methoxyphenols from a hydrodeoxygenation aliphatic model. Around 2000 solvents were evaluated and narrowed down to 52 candidates, with ethylene glycol and 1,3-propanediol selected for experimental validation. Binary, ternary, and multicomponent LLE systems were studied at 313.15 K and 101.3 kPa, focusing on distribution ratios (Di). Experimental results showed a broad immiscibility region in ethylene glycol or 1,3-propanediol + hexane or methylcyclohexane systems, which COSMO-RS predicted accurately. For ternary systems, the values of Di followed the trend: Dcresol > Dguaiacol > Disoeugenol ≈ Deugenol, with the highest Di of 54.6 for the extraction of o-cresol using 1,3-propanediol. COSMO-RS predictions showed root-mean-square error (RMSE) values between 0.05 and 0.50 log units, aligning with literature reports. In multicomponent systems, no clear trend in Di was observed, with a maximum Di of 21.1 for o-cresol extraction using 1,3-propanediol. Global RMSE values were 0.411–0.415 log units, slightly higher than those for ternary systems but still consistent with the literature. These results demonstrate COSMO-RS's potential for predicting methoxyphenols extraction from aliphatic phases.
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    Separation of furfuryl alcohol from water using hydrophobic deep eutectic solvents
    (2023) Cea Klapp, Esteban; Arroyo Avirama, Andrés Felipe; Ormazábal Latorre, Sebastián Alejandro; Gajardo Parra, Nicolás F.; Pazo Carballo, César Alexander; Quinteros Lama, Héctor; Marzialetti, Teresita; Held, Christoph; Canales Muñoz, Roberto; Garrido, José Matías
    Furfuryl alcohol (FA) is an important organic chemical feedstock that must be separated from water to upgrade it into high-value-added products. Since FA forms an azeotrope with water, liquid-liquid extraction is a suitable option for separating both compounds. This work evaluates the separation of FA from water using hydrophobic deep eutectic solvents (DES). Three DES were prepared using menthol, thymol, and octanoic acid by combining them in molar ratio as follows: thymol + octanoic acid (1:2), menthol + octanoic acid (1:2), and thymol + menthol (1:1). Experimental liquid-liquid equilibria (LLE) of ternary systems water + FA + DES measured at 313.15 K and 101.13 kPa were used to determine the distribution coefficient and selectivity values for FA when using each DES. The experimental results were compared with molecular dynamics (MD) using Martini 3 force field and modeled using Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) without any adjustable binary parameters. According to the results, selectivities and distribution coefficients using hydrophobic DES have comparable values to traditional volatile organic compounds (VOCs) used to separate FA from water. In general, DES shows better distribution coefficients compared with typical organic solvents. According to the results, a good alternative would be menthol + octanoic acid (1:2) or thymol + menthol (1:1) to replace typical VOCs. MD and PC-SAFT provide accurate estimations for ternary LLE in the range of examined thermodynamic conditions, which confirms the predictive consistency of both approaches. Microscopic properties computed with MD simulations evidence a surface activity or absolute adsorption of FA in the interfacial region, which is correlated with favorable distribution coefficients and selectivities.