publication . Article . 2020

Multiscale modelling investigation of wood modification with acetic anhydride

Veerapandian Ponnuchamy; Anna Sandak; Jakub Sandak;
Open Access
  • Published: 11 Dec 2020 Journal: Physical Chemistry Chemical Physics (issn: 1463-9076, Copyright policy)
Abstract
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 t...
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Subjects
Medical Subject Headings: complex mixturestechnology, industry, and agriculturefood and beverages
Funded by
EC| InnoRenew CoE
Project
InnoRenew CoE
Renewable materials and healthy environments research and innovation centre of excellence
  • Funder: European Commission (EC)
  • Project Code: 739574
  • Funding stream: H2020 | SGA-CSA
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