Icing in the Cake: Water in Nanoscopic Confinement by Cellulose.

ABSTRACT: Water has profound effects in both cellulosic materials and the plant cell wall. In particular, water was recently shown to reside at the fibril-fibril interfaces inside cellulose fibril aggregates where it attains a structural role. We use molecular dynamics simulations to investigate the properties of water confined by cellulose surfaces at a specific and conceptually well-defined distance L. We study different crystalline faces of cellulose interacting with the water molecules and vary the confinement so that the water region changes from submonomolecular to essentially bulk. We find that confinement hinders molecular motions. In particular, the translational self-diffusion coefficient D exhibits a dramatic divergence and slows by up to three orders of magnitude from its b

SUBMITTER: Lelik A 

PROVIDER: S-EPMC12670412 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature