Multiscale study to investigate nanoparticle agglomeration effect on electrical conductivity of nano-SiC reinforced polypropylene matrix composites

The clustering effect of β-SiC nanoparticles on the electrical conductivity of polypropylene matrix composites was investigated through a new multiscale modeling framework where density functional theory-based first-principles calculation and electron hopping-based numerical homogenization are integrated. According to parametric studies for particle dispersion states, the electrical conductivity of the nanocomposites clearly depends on the dispersion/agglomeration of the nanoparticles. Due to the work function of β-SiC, agglomerated particles made a greater contribution to improving electrical conductivity when compared to well-dispersed particles. In addition, the microstructure-conductivity relationship was determined using the clustering density. The proposed framework was validated with the reported experimental literature.