The oscillatory and vibrational characteristics of a graphene nanosheet within an oxygen fluid flow, influenced by carbon walls via molecular dynamics simulations

Abstract

This study employs molecular dynamics simulation to construct an atomic framework comprising oxygen fluid, graphene nanosheets, and carbon walls. The equilibrium of the sample is assessed through the analysis of kinetic and potential energies. The oscillatory behavior of the simulated samples demonstrated a distinct relationship between mechanical strength and pressure levels, as indicated by variations in oscillation frequency and amplitude. As pressure increased within the simulated structures, the interparticle spacing diminished, leading to a heightened attraction among the atomic components. Additional calculations indicate an inverse relationship between the velocity of the simulated fluid and the mechanical strength of the graphene nanosheets. An increase in fluid velocity resulted in an expansion of atomic distances within the simulated structures, which concurrently diminished the attractive forces. This research illustrated that elevating the pressure within the atomic structures to 5 bar led to increases in oscillation amplitude, oscillation frequency, and the ultimate strength of the graphene nanosheets, measuring 8.21 Angstrom, 4.67 fs−1, and 121.29 GPa, respectively. Moreover, increasing the fluid velocity from 0.0001 to 0.005 resulted in an increase in oscillation amplitude from 6.65 to 11.19 Angstrom. In contrast, oscillation frequency and ultimate strength decreased from 5.01 to 2.74 fs−1 and from 111.50 to 101.08 GPa, respectively. © 2025 Elsevier B.V., All rights reserved.