Published December 11, 2020 | Version v1
Journal article Open

Multiscale modelling investigation of wood modification with acetic anhydride

  • 1. InnoRenew CoE & Andrej Marušič Institute, University of Primorska
  • 2. InnoRenew CoE & Faculty of Mathematics, University of Primorska, Natural Sciences and Information Technologies


Density functional theory (DFT) and molecular dynamics (MD) simulations were employed to investigate the interaction of cellulose and lignin with acetic anhydride for explaining the wood modification process. Cellulose was modelled with a cellobiose unit and dibenzodioxocin was used to represent the lignin model. Results obtained from both methods revealed that acetic anhydride interacted substantially more with the cellobiose model than the lignin model. The interaction energy of cellobiose–acetic anhydride was higher (about 20 kJ mol1 ) than that of lignin-acetic anhydride. DFT results on hydrogen bonding indicated that the hydroxyl group from cellobiose and the aromatic hydroxyl group from lignin models have similar energy values, which explain the equal strength of hydrogen bond interaction. The same trend was also obtained for the substitution of acetyl group in the hydroxyl group. MD results have also predicted that acetic anhydride forms a stronger interaction with cellobiose than with the lignin model, and these findings were in agreement with the DFT results.


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InnoRenew CoE – Renewable materials and healthy environments research and innovation centre of excellence 739574
European Commission