Hygromechanics of softwood cellulosic nanocomposite with intermolecular interactions at fiber-matrix interface investigated with molecular dynamics

Intermolecular interactions at the fiber-matrix interface strongly affect hygromechanical behavior and overall mechanical performance of hydrophilic cellulosic nanocomposites. The mechanics a model consisting cellulose galactoglucomannan, inspired by natural material wood, is investigated molecular simulations over full hydration range. With increment moisture content, composite swells anisotropically non-monotonically with an initial shrinkage. interphase, 1–2 nm thick region matrix influenced fiber, shows features enrichment ordered structure distinct from bulk. Pulling tests reveal interfacial shear strength as function content. stick-slip explained strong correlation between number hydrogen bonds stress, suggesting force rendered single bond to be ?140 pN. These insights shed light on topic less attention yet critical for understanding fiber-reinforced composites. • Interface nanocomposite studied via simulation. anisotropically: minimal along fiber axis. An thick, forms in amorphous next fibril. Hydrogen dominates strength. One provides