Molecular Modeling of Mechanical Properties of the Chitosan Based Graphene Composites
نویسندگان
چکیده
Molecular mechanics and dynamic simulations at atomistic scale were used to investigate the mechanical behavior of the graphene based chitosan (CS) composite with different reinforcing agent content. The improvement of the Young’s moduli depends on dispersion mode and interface interaction between the graphene sheets and the polymer matrix. The elastic moduli of the composite increased with increasing of graphene amount in the computational bulk systems and the values range from 8.55 GPa in the case of neat CS to 11.55 GPa for graphene/CS composite with 14.28 wt.% graphene.
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