The effects of nanoparticles with different shapes on the interface bond energy in a polyimide/KTa_0·5Nb_0·5O₃ composite

Abstract

The effects of nanoparticles with different shapes on the interface bond energy in a polyimide/KTa_0·5Nb_0·5O₃ composite were investigated using molecular dynamic simulations. The simulation results showed that the bond energy of sphere particles were 20–85 kcal mol⁻¹, whereas the bond energies of three shape nanoparticles surface atoms (cube, cylinder and cone) were 5–30 kcal mol⁻¹. This indicated that Van der Waals force and hydrogen bonds existed between the matrix and the fillers. The bond strengths of the small nanoparticles were more than the larger nanoparticles due to the size effect. At the same doping volume fraction, the bond energy of the sphere nanoclusters was significantly larger than the ones of other shaped nanoparticles. The introduction of sphere nanoparticles and the small-sized nanoparticles has the potential to be an effective way to improve the properties of the polyimide/KTa_0·5Nb_0·5O₃ composites.

Keywords:

• Molecular dynamic simulations
• Polymer nanocomposites
• Polyimide
• Potassium tantalate niobate
• Nanoparticle shape