Abstract：A molecular dynamics (MD) simulation model for carbon nanotube(CNT)/natural rubber composite system was established to simulate the tensile process of composites with different carbon nanotube contents. The basic microscopic properties of the material and the agglomeration mechanism of carbon nanotubes were investigated based on analysis of free volume fraction, mean square dis-placement and radius of gyration for the composite system. By calculating the interfacial energy between carbon nanotubes and natural rubber, it is found that the change of the total potential energy of the system during loading is mainly caused by the vulcanized natural rubber matrix, in which the non-bonding energy plays a leading role. Due to the good mechanical properties of carbon nanotubes and the interfacial energy generated by the interaction with natural rubber molecular chain, the mechanical properties of materials are improved, and the yield stress of materials increases significantly to the increase in carbon nanotube content.
2023, Vol. 44 
