A study of the appropriateness, geometry, size, and fillers boundary restraint on representative volume element in electrical simulation for carbon-based nanocomposites

Abstract

In three-dimensional Monte Carlo simulation for carbon-based conductive nanocomposites, representative volume element (RVE) establishes a relationship between the microstructure and electrical properties of nanocomposites. Generating RVE is the first step in simulation, but the lack of systematic research on RVE results in low simulation accuracy and reliability. In this work, a study of the appropriateness, geometry, size, and fillers boundary restraint on RVE for conductive nanocomposites filled with single filler of CNTs, CB or GNPs is studied. The results show that it is reasonable to use RVE in the simulation. The cube is suggested as the standard shape of RVE and the size of RVE can determine by the Chi-square test results obtained from percolation threshold. It is also concluded that periodic and aperiodic boundary restraint are superior to truncated boundary restraint. This study can provide the theoretical and technique foundation for reasonably setting RVE parameters and accurately predicting the electrical properties for nanocomposites filled with different dimension fillers.