Title: Mechanical properties of amorphous cellulose using molecular dynamics simulations with a reactive force field

Authors: Xiumei Zhang; Mark A. Tschopp; Mark F. Horstemeyer; Sheldon Q. Shi; Jun Cao

Addresses: College of Electromechanical Engineering, Northeast Forest University, Harbin 150040, China ' Center for Advanced Vehicular Systems, Mississippi State University, Starkville, MS 39762, USA ' Center for Advanced Vehicular Systems, Mississippi State University, Starkville, MS 39762, USA ' Mechanical and Energy Engineering, University of North Texas, Denton, TX 76207, USA ' College of Electromechanical Engineering, Northeast Forest University, Harbin 150040, China

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.

Keywords: amorphous cellulose; molecular dynamics; deformation; strain-stress behaviour; mechanical properties; simulation; reactive force fields; stress; strain; wood microfibre; cellulose-based composites; predictive modelling; micromechanics; polymers; nanoparticles; nanophases; interfacial strength; nanotechnology.

DOI: 10.1504/IJMIC.2013.052814

International Journal of Modelling, Identification and Control, 2013 Vol.18 No.3, pp.211 - 217

Published online: 16 Aug 2014 *

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