Abstract
The mechanical properties of graphene/cellulose (GC) nanocomposites have been investigated using molecular dynamics (MD) simulations. The influence of graphene concentrations and agglomeration on elastic constants is studied. A polymer consistent force field (pcff) is used in the analysis. An efficient time integration scheme was implied in calculating the force in each time step from the corresponding position and velocity of the atom. The GC nanocomposites system undergoes NVT (constant number of atoms, volume and temperature) and NPT (constant number of atoms, pressure and temperature) ensemble with an applied uniform strain during MD simulation. The stress-strain responses were evaluated for GC unit cell in order to study the effects of graphene concentrations and agglomeration on Young's modulus. The results show significant improvement in Young's modulus for the GC nanocomposites compared to neat cellulose. The MD simulation results show reasonable agreement with the micromechanics based model and available experimental data.
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