Browsing by Author "Ormazabal Latorre, Sebastián"

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    An overview of HSP and COSMO-RS for computational green solvent screening: Applications in biomass valorization
    (2025) Sánchez Bragagnolo, Felipe; Ormazabal Latorre, Sebastián; Canales Muñoz, Roberto; Rostagno, Mauricio Ariel; Esteban, Jesús; González Miquel, María
    Valorizing biomass by-products and reducing their accumulation are critical current issues. Nevertheless, the large volume of such materials requires continuous and enhanced strategies to mitigate potential environmental problems. The valorization of biomass through the recovery of valuable compounds must be sustainable and optimized, emphasizing the selection of optimal and greener solvents for this purpose. In this context, to reduce experimental efforts, material resources, and energy expenses, predictive in silico tools enable efficient preliminary screening, highlighting the tools based on Hansen Solubility Parameters (HSP) and COnductor-like Screening MOdel for Real Solvents (COSMO-RS). Considering their widespread application, this review critically analyzes both computational methods, highlighting their main concepts, applications, and limitations. Finally, we propose a simplified guide from solvent selection to the purified (or not) fraction.
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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.