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has been cited by the following article:

• TITLE: Structure and Mechanical Behavior of Cellulose Nanofiber and Micro-Fibrils by Molecular Dynamics Simulation

  AUTHORS: Ken-ichi Saitoh, Haruhiko Ohno, Syunichiro Matsuo

  KEYWORDS: Cellulose; Nanofiber; Molecular Dynamics; Wiredrawing; Mechanical Properties; Biomaterial; Twist Angle

  JOURNAL NAME: Soft Nanoscience Letters, Vol.3 No.3, July 16, 2013

  ABSTRACT: Cellulose nanofiber (CNF) and CNF micro-fibrils (CNF-MFs) are computationally modeled by molecular dynamics with united atom (UA) methodology of polymers. Structural stability and mechanical properties of these materials are focused on. Diffusion coefficient decreases with increase of the number of shells in CNF-MF. The structure of CNF-MFs with crystalline alignment is totally stabilized with twist which is an accumulation of torsion angles at Glycosidic bonds between monomers inside CNFs. Unique fiber drawing simulation, where a single CNF fiber is taken out of CNF-MF structure, is first conducted. The CNF fiber which is drawn out stretches up to relatively large strain, with linear increase of tensile stress. The computation results show that, the larger the number of shell structure of CNF-MF is, the larger the stretch and the stress of drawn fibers are.