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Haoran Qin

MECHANISMS OF THERMAL MOTION IN N-OCTADECANE BY COPPER AND COPPER OXIDE NANOPARTICLES: INSIGHTS FROM EQUILIBRIUM MOLECULAR DYNAMICS SIMULATIONS

ABSTRACT

In this study, equilibrium molecular dynamics simulations were employed to investigate the thermal motion of n-octadecane upon incorporation of Cu and 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 analysis revealed strengthened intermolecular interactions and higher atomic packing density in nanoparticle-integrated systems, attributed to the compact molecular arrangement induced by nanoparticle inclusion.

KEYWORDS

n-Octadecane, Copper nanoparticles, Copper oxide nanoparticles, phase transition, Molecular dynamics simulations

PAPER SUBMITTED: 2025-05-25

PAPER REVISED: 2025-08-25

PAPER ACCEPTED: 2025-08-28

PUBLISHED ONLINE: 2025-11-08

DOI REFERENCE: https://doi.org/10.2298/TSCI250525187Q

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THERMAL SCIENCE YEAR 2026, VOLUME 30, ISSUE No. 3, PAGES [1691 - 1699]

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

© 2026 Society of Thermal Engineers of Serbia. Published by the Vinča Institute of Nuclear Sciences, National Institute of the Republic of Serbia, Belgrade, Serbia. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution-NonCommercial-NoDerivs 4.0 International licence