This paper is intended to study the dynamic oscillatory behavior of chloride ion inside electrically charged open carbon nanocones (CNCs) using the molecular dynamics (MD) simulations. The small and wide ends of nanocone are assumed to be identically and uniformly charged with positive electric charges. In the simulation, the Tersoff-Brenner (TB) and the Lennard-Jones (LJ) potential functions are employed to evaluate the interatomic interactions between carbon atoms and the van der Waals (vdW) interactions between the ion and the nanocone, respectively. The Coulomb potential is also adopted to evaluate the electrostatic interactions between the ion and the electric charges distributed at both ends of nanocone. Numerical results are presented to examine the effects of magnitude of electric charges, initial separation distance and initial velocity on the mechanical oscillatory behavior of system and the obtained results are also compared with the ones related to an uncharged nanocone. It is found that operating frequency as well as escape velocity enhance considerably as a result of electrostatic interactions. It is further found that regardless of the value of electric charges, optimal oscillation frequency is achievable when no initial velocity is imposed on the ion initially located inside of nanocone with an offset of 2 Å from its small end.

本文旨在通过分子动力学（MD）模拟研究带电开放碳纳米锥（CNC）中氯离子的动态振荡行为。假定纳米锥的小端和宽端均带正电荷，且电荷均匀。在仿真中，使用Tersoff-Brenner（TB）和Lennard-Jones（LJ）势函数分别评估碳原子之间的原子间相互作用以及离子与纳米锥之间的范德华力（vdW）相互作用。库仑电势还用于评估离子与纳米锥两端分布的电荷之间的静电相互作用。给出了数值结果以检查电荷量的影响，初始间隔距离和初始速度对系统的机械振荡行为的影响以及所获得的结果也与与不带电纳米锥相关的结果进行了比较。已经发现，由于静电相互作用，工作频率以及逃逸速度大大提高。进一步发现，当不对初始位于纳米锥内的离子施加初始​​速度时，只要其小端偏移2Å，便不考虑电荷的值，就能获得最佳的振荡频率。