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

碳纳米管（CNTs）具有优异的力学和电学性能。由于它们的高导电性和它们的大杨氏模量，对于CNT的应用存在高度兴趣，例如在致动器技术和微电子学中。在机电耦合的框架中的许多假设现象是复杂的，并且理论上知之甚少。此外，机电行为的实验测定至少是具有挑战性的，但有时是不可能的。因此，存在对这种行为的有效建模和仿真的大量需求。在这个项目的框架内，基本方法，使具体的机电测试案例的数值调查将被开发。在第一个项目阶段以及本提案的第一个工作包内确定CNT的机械行为后，将计算具有额外注入电荷的单壁碳纳米管（SWCNT）的电荷分布和静电力。随后，基于电荷分布和偶极矩分布以及由于外部电场引起的静电力，将开发单壁碳纳米管的耦合机电模型。通过应用数值模拟，基本的测试案例-如SWCNT在电场中的伸长以及由于电刺激引起的单个SWCNT的相互作用-将被详细研究。

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.