Dynamic behavior of chloride ion-electrically charged open carbon nanocone oscillators: A molecular dynamics study

Abstract

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.

Lattice thermal conductivity and Young's modulus of XN4 (X = Be, Mg and Pt) 2D materials using machine learning interatomic potentials

“…So, theoretical and computer simulation-based methods in this regard have been applied rapidly, particularly after recent notable advances in computational tools. Molecular Dynamics (MD) simulation and density functional theory (DFT) are methods in this regard that have been successfully implemented in modeling various systems including vibration behavior [12][13][14][15][16][17] mechanical and thermal properties [18][19][20][21][22][23][24][25][26][27] and electronic properties. [28][29][30][31] DFT is a time-consuming method providing the most accurate results, while MD simulation is less time-consuming but its results firmly rely on the interatomic potential functions.…”