Study of the interaction energy at the composite interface between PDMS and functionalized Graphene using molecular dynamics simulations

In this study, the interfacial interaction energy between polydimethylsiloxane (PDMS) and functionalized graphene (fG) composite system were investigated using molecular dynamics simulations. Two functional groups including amino, carboxy were used to cover the graphene surface with surface densities of 4.84 groups per nm². The tensile properties of the composite have also been analyzed using uniaxial tension simulation. Analyzes the changing tendency of interfacial bonding energy, system shape and energy distribution in interfacial tensile failure process, and studies the influence of PDMS cross-linking degree on interfacial tensile failure rule. The results show that the interfacial interaction energy between the PDMS and the functionalized graphene was larger than that between the PDMS and the pure single layer graphene. Additionally, the increase in the degree of cross-linking of PDMS makes the interaction energy of the PDMS/fG composite system miraculous. Under the same PDMS cross-linking degree, the interaction energy of PDMS/fGNGH2 composite system is superior to that of PDMS/fGCOOH composite system for the same number of functional groups.