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Updated: Jul 11, 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
Quantum chemical determination of Young's modulus of lignin. Calculations on a beta-O-4' model compound
1Research Forest Products Technologist, USDA-Forest Service, Southern Research Station, 2500 Shreveport Highway, Pineville, LA 71360, USA. telder@fs.fed.us
Abstract:
The calculation of Young's modulus of lignin has been examined by subjecting a dimeric model compound to strain, coupled with the determination of energy and stress. The computational results, derived from quantum chemical calculations, are in agreement with available experimental results. Changes in geometry indicate that modifications in dihedral angles occur in response to linear strain. At larger levels of strain, bond rupture is evidenced by abrupt changes in energy, structure, and charge. Based on the current calculations, the bond scission may be occurring through a homolytic reaction between aliphatic carbon atoms. These results may have implications in the reactivity of lignin especially when subjected to processing methods that place large mechanical forces on the structure.
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