Modeling of the interaction between polypropylene and monolayer sheets: a quantum mechanical study

Abstract

In this paper, we performed quantum mechanical calculations to determine the best monolayer sheet for preparing polypropylene nanocomposites. For this purpose, six types of monolayer sheets were selected (graphene, silicon-carbide monolayers (SiC-m), boron-nitride monolayers (BN-m), aluminum-nitride monolayers (AlN-m), gallium-nitride monolayers (GaN-m) and silicene). First, the mechanical properties of the different monolayers were studied; the results indicated that the Young's modulus of graphene is six times greater than that of silicene. Next, the interaction energies between the propylene monomer and monolayer sheets were calculated. The results indicated that among the different monolayer sheets, the Young's modulus of graphene is higher than that of the other materials but that silicene has an eightfold stronger interaction with the propylene monomer. Then, we calculated the interaction energy and equilibrium distance between polypropylene and silicene in nanocomposites with increasing propylene monomer contents on the silicene. Finally, Lennard–Jones parameters (σ and ε) were calculated to model the interaction between polypropylene and silicene with a linear spring.