Atomistic Simulations of Mechanical Properties of Lignin DOI Open Access
Siteng Zhang, Yishayah Bension, Michael Shimizu

et al.

Polymers, Journal Year: 2024, Volume and Issue: 16(24), P. 3552 - 3552

Published: Dec. 19, 2024

The mechanical properties of lignin, an aromatic heteropolymer constituting 20–30% plant biomass, are important to the fabrication and processing lignin-based sustainable polymeric materials. In this study, atomistic simulations performed provide microscopic insights into mechanics lignin. Representative samples miscanthus, spruce, birch lignin studied. At room temperature below glass transition temperature, stress–strain curves for uniaxial compression tensile loading calculated analyzed. results show that possesses rigidity with a Young’s modulus in order GPa exhibits strain hardening under strong compression. Meanwhile, is brittle fails through mechanism cavitation chain pullout local loading. addition three common samples, minimalist model systems monodisperse linear chains consisting only guaiacyl units β-O-4 linkages simulated. Systematic variation length allows focused examination molecular weight effects. does not affect much, but higher stronger range studied, long enough arrest catastrophic pullout, explaining brittleness real samples. This work demonstrates recently modified CHARMM force fields accompanying structural information properly capture offering silico microscope explore details necessary valorizaiton

Language: Английский

Atomistic Simulations of Mechanical Properties of Lignin DOI Open Access
Siteng Zhang, Yishayah Bension, Michael Shimizu

et al.

Polymers, Journal Year: 2024, Volume and Issue: 16(24), P. 3552 - 3552

Published: Dec. 19, 2024

The mechanical properties of lignin, an aromatic heteropolymer constituting 20–30% plant biomass, are important to the fabrication and processing lignin-based sustainable polymeric materials. In this study, atomistic simulations performed provide microscopic insights into mechanics lignin. Representative samples miscanthus, spruce, birch lignin studied. At room temperature below glass transition temperature, stress–strain curves for uniaxial compression tensile loading calculated analyzed. results show that possesses rigidity with a Young’s modulus in order GPa exhibits strain hardening under strong compression. Meanwhile, is brittle fails through mechanism cavitation chain pullout local loading. addition three common samples, minimalist model systems monodisperse linear chains consisting only guaiacyl units β-O-4 linkages simulated. Systematic variation length allows focused examination molecular weight effects. does not affect much, but higher stronger range studied, long enough arrest catastrophic pullout, explaining brittleness real samples. This work demonstrates recently modified CHARMM force fields accompanying structural information properly capture offering silico microscope explore details necessary valorizaiton

Language: Английский

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