Wetting of native and acetylated cellulose by water and organic liquids from atomistic simulations

Abstract

Wetting of cellulose by different liquids is interesting from the point of view of the processing of cellulose-based nanomaterials. Here, the contact angles formed by water and several organic liquids on both native and acetylated cellulose were calculated from molecular dynamics simulations. It was found that liquid surface tension was crucial for their wetting behavior. Acetylation decreases the work of adhesion to most liquids investigated, even non-polar ones, while others are not affected. Water has the highest affinity to cellulose, both native and acetylated. The results have implications for liquid infiltration of nanocellulose networks and the interaction of cellulose with different liquids in general.