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 that cellulose and lignin are equally interact with furfuryl alcohol and no significant difference was observed in the case of solvent accessible surface area results. The interaction energy was calculated from the contribution of Van der Waals and electrostatic interaction and the results revealed that cellulose showed a strong interaction with FA than lignin model. The hydrogen bonding analysis demonstrated that the lifetime of hydrogen bonds involved between cellulose-FA and lignin-FA exhibit similar values which facilitate same interaction. The principal component analysis demonstrated that lignin undergoes a large motion in term of conformational space than cellulose due to highly heterogenous structure of lignin and cellulose polymer chain tend to form linear confirmation in FA. This work suggested that furfuryl alcohol equally bound to cellulose and lignin during furfurylation of wood, and the detailed investigated data provides the interaction mechanism of furfuryl alcohol treatment of wood to some extent.

Download document (1.2 Mb)
free for the members of IRG. Available if purchased.

Purchase this document