Understanding Hygromechanically-Coupled Behavior, Using Atomistic Simulations of Biopolymeric Nano-Composite Material

摘要

This work aims to understand the hygromechanical coupled behavior of the wood cell wall S2 layer, a nanoporous composite material, as displayed by the co-occurrence of swelling and adsorption. We use an upscaling from molecular dynamics simulations (MD) at the atomistic scale to a poroelastic model, which is implemented in finite-element modeling (FEM) at the cell wall scale. We study this coupling in detail, document its co-occurrence and propose the vocable "perfect hygromechanical coupling", as applicable to such systems.