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Reaction Mechanisms in Pyrolysis of Hardwood, Softwood, and Kraft Lignin Revealed by ReaxFF MD Simulations

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Reactions of linkages and monomer rings in hardwood, softwood, and kraft lignin pyrolysis were investigated using reactive force field (ReaxFF) molecular dynamics (MD) simulations. Four large ligni... Click to show full abstract

Reactions of linkages and monomer rings in hardwood, softwood, and kraft lignin pyrolysis were investigated using reactive force field (ReaxFF) molecular dynamics (MD) simulations. Four large ligni...

Keywords: kraft lignin; softwood kraft; hardwood softwood

Journal Title: Energy & Fuels
Year Published: 2019

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