ArticleEnergy & fuels : an American Chemical Society journal2026
Pyrolysis-Oil Methoxyphenol Extraction: From Biobased Solvent Screening to Thermodynamic Modeling.
Article in Energy & fuels : an American Chemical Society journal, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The valorization of pyrolysis bio-oil into fuels and renewable chemicals relies on separation steps that recover its most valuable constituents, and liquid-liquid extraction with biobased solvents offers a sustainable route to isolate lignin-derived methoxyphenols. This study combines in silico solvent screening, experimental liquid-liquid equilibrium measurements, and thermodynamic modeling to recover guaiacol and 2,6-dimethoxyphenol from a seven-component synthetic bio-oil. Quantum-chemical predictions with COSMO-RS narrowed more than 1700 candidates to 156 solvents immiscible with water at 313.15 K, which a five-step sustainability-and-availability cascade and a multicriteria decision-analysis ranking reduced to a shortlist of 40. Dimethyl carbonate, cyclopentyl methyl ether, and 2-methyltetrahydrofuran were retained for experimental validation, with 2-butanol as a thermodynamic negative reference. Dimethyl carbonate matched or exceeded the conventional extractants
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