Multiscale Analysis of Electron Transport in Filled Elastomer Materials

We present new modeling approach capable of predicting the electrical conductivity of elastomer composite filled with conductive particles with low aspect ratio. The approach is based on a combination of non-equilibrium Green’s function (DFTB-NEGF) analysis for atomic-level electron quantum transport, and effective medium theory for calculating macro scopic properties of the material. According to the suggested model, the macroscopic resistivity of well percolated composite material is defined by the statistical distribution of interparticle contact resistances, and the distribution of these contacts in the 3D space. Multiscale analysis is used for bridging the gap between molecular-level modeling of electron transport between individual particles with the macroscopic material properties. The analysis can predict macroscopic material conductivity based on the information of material microstructure received by electron photography; explain changes of conductivity in deformed material and with temperature variation, and finally help in finding the optimal material parameters such as particle shape, size distribution, volume fraction to maximize the performance