Molecular Dynamics Simulations of Sound Wave Propagation in a Gas and Thermo-Acoustic Effects on a Carbon Nanotube

M Ayub and AC Zander and CQ Howard and DM Huang and BS Cazzolato, JOURNAL OF COMPUTATIONAL ACOUSTICS, 23, 1540012 (2015).

DOI: 10.1142/S0218396X15400123

Molecular dynamics (MD) simulations have been performed to study sound wave propagation in a simple monatomic gas (argon) and the thermo- acoustic effects on a single walled carbon nanotube (CNT). The objective of this study was to understand the acoustic behavior of CNTs in the presence of acoustic waves propagating in gaseous media. A plane sound wave was generated within a rectangular domain by oscillating a solid wall comprising Lennard-Jones (LJ) atoms with the same intermolecular potential as the gas molecules. A CNT was aligned parallel to the direction of the flow at the wall at the opposite end of the domain. Interatomic interactions in the CNT were modeled using the REBO potential. The behavior of the sound wave propagation in argon gas without the CNT was validated by comparison with a previous study. The simulation results show that the thermo-acoustic behavior of CNTs can be simulated accurately using MD and that large-scale MD can be performed in the ultrasonic frequency range. This investigation will contribute to an improved understanding of the acoustic absorption mechanism of these nanoscopic fibers.

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