Molecular Dynamics Study on the Effect of Interfacial Cellullose Polymers in Strengthening the Stress Transfer Between Alumina Nanoparticles and Epoxy

Abstract

AbstractCellulose polymers are widely used to fabricate green composites, implemented as fiber, matrix, and adhesive material between them. In this study, cellulose polymers are used as interphase material between spherical nanoparticles of hydroxylated alumina (Al2O3) and epoxy. Molecular dynamics simulations using the large‐scale atomic/molecular massively parallel simulator (LAMMPS) are utilized to investigate the effect of the cellulose content on the stiffness and tensile strength of epoxy/alumina nanocomposites. Polymer consistent forcefield (PCFF) and its supplement provided by MedeA software (PCFF+) define the interactions between the atoms. The simulation results indicate that incorporating cellulose into epoxy would increase the stiffness and strength properties considering that the cellulose polymers do not experience any agglomeration in the hosting matrix and have good interfacial adhesion with epoxy and alumina. This interfacial adhesion is needed since inserting cellulose polymers between alumina nanoparticles and epoxy would increase the porosity in the interphase region, limiting the stress transfer at the interphase and reducing the tensile strength of epoxy‐alumina nanocomposites.