Modeling and simulation of the electro-mechanical behavior of carbon nanotubes

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Carbon nanotubes (CNTs) show outstanding mechanical and electrical properties. Due to their high electric conductivity and their large Young's modulus, high interest exists for the application of CNTs, e.g. in actuator technology and microelectronics. Many of the postulated phenomena in the framework of the electro-mechanical coupling are complicated and theoretically poorly understood. Furthermore, the experimental determination of the electro-mechanical behavior is at least challenging, yet sometimes impossible. Thus, a large demand for an efficient modeling and simulation of this behavior exists. In the framework of this project, fundamental methods enabling numerical investigations of specific electro-mechanical test cases will be developed. After the determination of the mechanical behavior of CNTs within the first project phase as well as within the first work package of the present proposal, charge distributions and electrostatic forces for Single Wall Carbon Nanotubes (SWCNTs) with additionally injected charges will be calculated. Subsequently, based on the charge distribution and dipole moment distribution as well as on the electrostatic forces due to external electric fields, a coupled electro-mechanical model for SWCNTs will be developed. By applying numerical simulations, fundamental test cases - like the elongation of SWCNTS in electric fields as well as interactions of individual SWCNTs due to an electric stimulus - will be investigated in detail.