Study on the interfacial shear mechanical properties of graphene/polyethylene composite materials based on molecular dynamics method
Molecular dynamics simulation was used to study interfacial shear mechanical properties of graphene/polyethylene composite materials.The molecular dynamics simulation model for graphene/polyethylene com-posite materials was established firstly,and then a pull-out simulation experiment was conducted on graphene at a temperature of 300 K to explore the effects of graphene inclination angle and number of layers on the inter-facial shear mechanical properties of the composite material.The simulation calculation results show that at a pull-out rate of 0.01 Å/fs,the interfacial shear strength of the graphene 25° inclination angle model is the high-est,which is 39.8％higher than that of the 0° inclination angle model.It can be seen that the inclination angle of graphene has a significant impact on the interfacial shear strength.At a pull-out rate of 0.01 Å/fs and a 0° incli-nation angle of graphene,the maximum interfacial shear stresses of single-layer,double-layer,and three-layer graphene polyethylene composite models were 89.20 MPa,114.21 MPa,and 129.28 MPa,respectively.It is evi-dent that increasing the number of graphene layers can significantly improve the interfacial shear properties of the composite material.When the pull-out rate is 0.005 Å/fs,the shear strength values of single-layer,double-layer,and three-layer graphene polyethylene composite models were relatively close.As the rate increases to 0.01 Å/fs,the shear strength of the three-layer model increases the most,followed by the double-layer model,and the single-layer model has the smallest.However,after the rate exceeds 0.01 Å/fs,the shear strength of the single-layer model almost linearly increases.The magnitude of shear strength enhancement in both the two-layer and three-layer models is smaller than that in the single-layer model,indicating that the increase in pull-out rate leads to a significant improvement in the interfacial shear strength of the composite material.
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