Cellulose Nanocrystals: Tensile Strength and Failure Mechanisms Revealed Using Reactive Molecular Dynamics

Gupta, A and Khodayari, A and Van Duin, ACT and Hirn, U and Van Vuure, AW and Seveno, D (2022) Cellulose Nanocrystals: Tensile Strength and Failure Mechanisms Revealed Using Reactive Molecular Dynamics. In: Biomacromolecules, 23 (6). pp. 2243-2254.

PDF bio_23-6_2243-2254_2022.pdf - Published Version Restricted to Registered users only Download (10MB) | Request a copy

Abstract

Cellulose nanocrystals (CNCs) offer excellent mechanical properties. However, measuring the strength by performing reliable experiments at the nanoscale is challenging. In this paper, we model Iβ crystalline cellulose using reactive molecular dynamics simulations. Taking the fibril twist into account, structural changes and hydrogen-bonding characteristics of CNCs during the tensile test are inspected and the failure mechanism of CNCs is analyzed down to the scale of individual bonds. The C4-O4 glycosidic bond is found to be responsible for the failure of CNCs. Finally, the effect of strain rate on ultimate properties is analyzed and a nonlinear model is used to predict the ultimate strength of 9.2 GPa and ultimate strain of 8.5 at a 1 s-1strain rate. This study sheds light on the applications of cellulose in nanocomposites and further modeling of cellulose nanofibres. © 2022 American Chemical Society. All rights reserved.

Item Type:	Journal Article
Publication:	Biomacromolecules
Publisher:	American Chemical Society
Additional Information:	The copyright for this article belongs to the American Chemical Society.
Keywords:	Cellulose derivatives; Failure (mechanical); Hydrogen bonds; Molecular dynamics; Nanocrystals; Strain rate; Tensile strength; Tensile testing, Bonding characteristics; Crystalline cellulose; Effects of strain rates; Failure mechanism; Glycosidic bond; Nano scale; Non-linear modelling; Reactive molecular dynamics; Ultimate properties; Ultimate strength, Cellulose, cellobiose; cellulose nanocrystal; cellulose nanofiber; nanocomposite; cellulose; nanocomposite; nanoparticle, Article; covalent bond; crystal structure; degree of polymerization; hydrogen bond; molecular dynamics; nanoengineering; physical chemistry; stress strain relationship; surface property; tensile strength; thermodynamics; X ray diffraction; Young modulus; chemistry; molecular dynamics; tensile strength, Cellulose Derivatives; Dynamics; Experimentation; Failure; Hydrogen Bonds; Tensile Strength; Test Methods, Cellulose; Molecular Dynamics Simulation; Nanocomposites; Nanoparticles; Tensile Strength
Department/Centre:	Division of Physical & Mathematical Sciences > Mathematics
Date Deposited:	21 Sep 2022 09:53
Last Modified:	21 Sep 2022 09:53
URI:	https://eprints.iisc.ac.in/id/eprint/76704

Actions (login required)

View Item