Mechanical properties of amorphous cellulose using molecular dynamics simulations with a reactive force field
by Xiumei Zhang; Mark A. Tschopp; Mark F. Horstemeyer; Sheldon Q. Shi; Jun Cao
International Journal of Modelling, Identification and Control (IJMIC), Vol. 18, No. 3, 2013

Abstract: The research objective is to gain a better fundamental understanding of the mechanical behaviour of cellulose structure in wood microfibre for enhancing the mechanical properties of cellulosic-based composites. Molecular static and molecular dynamics simulations were used to both generate and deform the amorphous cellulose structure in a three-dimensional periodic simulation cell. The 14-β-D-glucose structure was chosen along with a reactive force field, ReaxFF, to model the atomic interactions and complex bonding of cellulose. Mechanical properties were calculated for these models and predicted geometric, energetic and elastic material properties were compared to published modelling results and experimental measurements. The significance of the research is that this sets the stage for future polymer-cellulose predictive micromechanical models. These predictive models can be used to elucidate the interfacial compatibility between the cellulose and polymer and how deposited nanoparticles and nanophases on cellulose surfaces affect this interfacial strength.

Online publication date: Sat, 16-Aug-2014

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