Quantum chemical determination of Young's modulus of lignin. Calculations on a beta-O-4' model compound.

Quantum chemical determination of Young's modulus of lignin. Calculations on a beta-O-4' model compound. Research Abstract Details 

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Quantum chemical determination of Young's modulus of lignin. Calculations on a beta-O-4' model compound. Abstract Text:

Thomas Elder,Thomas Elder,

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.

Quantum chemical determination of Young's modulus of lignin. Calculations on a beta-O-4' model compound. Publishing Authors By Initials

T Elder,T Elder,

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Quantum chemical determination of Young's modulus of lignin. Calculations on a beta-O-4' model compound. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Biomacromolecules

VOLUME: 8

Page Numbers: 3619-27

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ISSN: 1525-7797

DAY: 10

MONTH: 10

YEAR: 2007

Quantum chemical determination of Young's modulus of lignin. Calculations on a beta-O-4' model compound. Information

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LANGUAGE: eng

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Grant and Affiliation Information for Quantum chemical determination of Young's modulus of lignin. Calculations on a beta-O-4' model compound.

AFFILIATION: Research Forest Products Technologist, USDA-Forest Service, Southern Research Station, 2500 Shreveport Highway, Pineville, LA 71360, USA. telder@fs.fed.us

Country: United States

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MEDLINETA: Biomacromolecules

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