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Elucidation of reactive sites of wood modified with acetic anhydride: Insights from density functional theory calculations
2020 - IRG/WP 20-40892
Density functional theory (DFT) was employed to investigate the interaction of cellulose and lignin with acetic anhydride for explaining the wood modification process. Atoms in molecules (AIM) and reduced density gradient (RDG) along with non-covalent interaction (NCI) plots were used to analyse the intermolecular bonding characteristics. Cellulose was modelled with a cellobiose unit (dimer of glu...
V Ponnuchamy, A Sandak, J Sandak, R Herrera Diaz
Application of diverse hyperspectral imaging systems for evaluation of heritage objects
2020 - IRG/WP 20-10971
Advanced imaging techniques are able to non-invasively characterize, monitor and evaluate the impact of conservation treatments on cultural heritage (CH) objects. In this specific field, hyperspectral imaging (HI) allows non-destructive characterization of materials by identifying and characterizing colouring agents, binders and protective coatings as constituents of an object’s original constru...
J Sandak, A Sandak, L Legan, K Retko, M Kavčič, J Kosel, F Poohphajai, R Herrera Diaz, V Ponnuchamy, N Sajinčič, Č Tavzes, P Ropret
Molecular dynamics investigation of wood modification with furfuryl alcohol
2022 - IRG/WP 22-40931
Molecular dynamics (MD) was applied to investigate and understand the structural characteristics and the interaction of cellulose and lignin with furfuryl alcohol for explaining the wood modification process. A single chain of cellulose polymer model and a softwood lignin model was considered to represent cellulose and lignin polymers. The obtained radial distribution function results revealed tha...
V Ponnuchamy, J Sandak, A Sandak