Shear Deterioration of the Hierarchical Structure of Cellulose Microfibrils under Water Condition: All-Atom Molecular Dynamics Analysis

• Published in: Applied Mechanics Vol. 4; no. 1; pp. 230 - 247
• Main Authors: Izumi, Yukihiro, Saitoh, Ken-ichi, Sato, Tomohiro, Takuma, Masanori, Takahashi, Yoshimasa
• Format: Journal Article
• Language: English
• Published: Zwijnaarde MDPI AG 01.03.2023
• Subjects: all-atom modeling; Cellulose; cellulose nanofiber; Composite materials; Deformation; Hydrogen bonds; Interfaces; Mechanical properties; molecular dynamics; shear deformation; shear modulus; Simulation; water

This study aims to understand the mechanical properties of cellulose nanofibers (CNFs), a nano-sized material element of woods or plants. We develop all-atom (AA) molecular dynamics models of cellulose microfibrils (CMFs), which are the smallest constituent of CNFs. The models were designed for the...