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

Abstract Cellulose polymers are widely used to fabricate green composites, implemented as fiber, matrix, and adhesive material between them. In this study, cellulose interphase spherical nanoparticles of hydroxylated alumina (Al 2 O 3 ) epoxy. Molecular dynamics simulations using the large‐scale atomic/molecular massively parallel simulator (LAMMPS) utilized investigate effect content on stiffness tensile strength epoxy/alumina nanocomposites. Polymer consistent forcefield (PCFF) its supplement provided by MedeA software (PCFF+) define interactions atoms. The simulation results indicate that incorporating into epoxy would increase properties considering do not experience any agglomeration in hosting matrix have good interfacial adhesion with alumina. This is needed since inserting porosity region, limiting stress transfer at reducing epoxy‐alumina