Multi-scale approach for prediction of electrical properties of carbon nanotube reinforced polymers

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The project aims at development and application of a multi-scale computational approach for predictive simulations of electrical conductivity in carbon nanotube reinforced polymers (CNRP), which takes into account the charge transport mechanisms on the atomistic scale and realistic morphology and distributions of carbon nanotubes (CNTs) on the microscopic scale. On the atomic scale, charge transport in CNT/polymer/CNT junctions will be investigated under real environmental conditions. In a combination of classical molecular dynamics (MD) simulations with quantum mechanical description of the respective electronic structure quantitative charge transport data along MD-trajectories will be calculated. The charge transport data will be obtained by using coarse-grained hopping models and non-equilibrium Green´s Function (NEGF) methods. The input data concerning typical alignments and distance distributions of CNTs in realistic microstructures will be obtained in microscopic simulations and the resulting junctions will be subjected to classical atomistic MD simulations to equilibrate relevant CNT/polymer/CNT junctions for electronic structure and electrical transport analyses. On the microscopic scale, representative volume elements will be analyzed with respect to the percolation behavior by varying the mass fraction, degree of dispersion, orientation and tortuosity of CNTs. Based on the contact resistances and tunneling ranges determined at the atomic scale, electrical conductivities will be calculated for realistic microstructures employing the Finite Element Method (FEM).