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。由于碳纳米管具有较高的电导率和较大的杨氏模数，其在驱动器技术和微电子领域的应用引起了人们的极大兴趣。机电耦合框架中的许多假设现象都是复杂的，在理论上理解得很少。此外，机电行为的实验测定至少具有挑战性，但有时是不可能的。因此，存在对该行为的有效建模和模拟的大量需求。在该项目的框架内，将开发能够对特定机电测试用例进行数值研究的基本方法。在确定了碳纳米管在第一个项目阶段以及本提议的第一个工作包内的力学行为后，将计算具有额外注入电荷的单壁碳纳米管的电荷分布和静电力。随后，基于单壁碳纳米管的电荷分布和偶极矩分布以及外加电场产生的静电力，建立了单壁碳纳米管的机电耦合模型。通过应用数值模拟，将详细研究基本测试案例--如单壁碳纳米管在电场中的伸长以及单个单壁碳纳米管在电刺激下的相互作用。

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.