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Updated: Jan 8, 2026
Extraction of Lignin with High β-O-4 Content by Mild Ethanol Extraction and Its Effect on the Depolymerization Yield
Published on: January 7, 2019
Molecular insights into pyrolytic lignin solubility and Bio-Oil phase stability in representative organic solvents
Ali Mirzaalian Dastjerdi1, Jing Liu2, Tian Tang3
1Department of Chemical and Materials Engineering, University of Alberta, Edmonton, AB T6G 1H9, Canada; Department of Mechanical Engineering, University of Alberta, Edmonton, AB T6G 1H9, Canada.
Abstract:
Phase separation in fast-pyrolysis bio-oil (FPBO) arises partly from the limited solubility of pyrolytic lignin in the organic-solvent (OS) fraction and in water. Using molecular dynamics (MD), we examine lignin solubility in five representative OS, acetic acid (AA), phenol (PH), methanol (ME), hydroxyacetone (HA), furfural (FU), and their binary mixtures. In non-aqueous systems, lignin solubility follows ME > AA ≈ PH > HA > FU, reflecting ME's rapid diffusion and strong hydrogen bonding (H-bonding) capability. Under aqueous competition, the order becomes PH > AA ≈ ME > HA > FU; PH maintains π-π interaction with lignin, while AA preserves favorable polarity matching. Binary mixtures enriched in PH, AA or ME possess good lignin solubility, whereas FU/HA blends underperform, especially with water. Overall, lignin solubility is heavily influenced by polarity, H-bonding, and π-π interaction. These molecular insights provide mechanistic guidelines for designing bio-oil formulations that minimize phase separation.
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