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The electrical conductivity of the polyimide R-BAPB polymer filled withsingle-wall carbon nanotubes (CNT) with chirality (5,5) is modeled using amulti-scale approach. The modeling starts with molecular dynamics simulationsof time-dependent fluctuating atomic configurations of polymer filled CNTsjunctions. Then the atomic positions obtained in the first step are used toperform fully first-principles microscopic calculations of the CNTs junctionscontact resistances using the Green's function based quantum transporttechnique. And finally, those contact resistances are supplied as an input to astatistical calculation of a CNTs ensemble conductivity using a Monte Carlopercolation model. The results of the first-principles calculations show a verystrong dependence of the polymer filled CNTs junctions contact resistance onthe geometry of CNTs junctions, including an angle $\varphi$ between nanotubesaxes and the positions of polymer atoms around CNTs. Incorporating into thepercolation model this strong dependence as well as CNTs agglomeration, pushedthe calculated values of electrical conductivity just above the percolationthreshold below 0.01 S/m, which is within the experimental range for compositeswith various base polymers. Possible mechanisms for further reduction ofcomposites conductivity are discussed.

Muiltiscale modeling of electrical conductivity of R-BAPB polyimide + carbon nanotubes nanocomposites