Mechanisms of thermal motion in n-octadecane by copper and copper oxide nanoparticles: Insights from equilibrium molecular dynamics simulations

In this study, equilibrium molecular dynamics (EMD) simulations were employed to investigate the thermal motion of n-octadecane upon incorporation of copper (Cu) and copper oxide (CuO) nanoparticles. The results demonstrate a notable increase in diffusion coefficients of nanoparticle based system compared to pure n-octadecane system. The Cu nanoparticle system exhibited a more pronounced enhancement in diffusivity than the CuO counterpart. Radial distribution function (RDF) analysis revealed strengthened intermolecular interactions and higher atomic packing density in nanoparticle-integrated systems, attributed to the compact molecular arrangement induced by nanoparticle inclusion.