THERMAL SCIENCE

International Scientific Journal

Thermal Science - Online First

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Haoran Qin

online first only

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 (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.
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
REFERENCES
  1. Gao, Y., et al., Application and research progress of phase change energy storage in new energy utilization, Journal of Molecular Liquids, 343. (2021), DOI No. 10.1016/j.molliq.2021.117554
  2. Chebli, F.,F. Mechighel, Phase change materials: classification, use, phase transitions, and heat transfer enhancement techniques: a comprehensive review, Journal of Thermal Analysis and Calorimetry. (2025), DOI No. 10.1007/s10973-024-13877-z
  3. Imafidon, O.J.,D.S.K. Ting, Energy consumption of a building with phase change material walls - The effect of phase change material properties, Journal of Energy Storage, 52. (2022), DOI No. 10.1016/j.est.2022.105080
  4. Yan, J., et al., Construction strategies and thermal energy storage applications of shape-stabilized phase change materials, Journal of Applied Polymer Science, 139. (2022), 4, DOI No. 10.1002/app.51550
  5. Faraj, K., et al., A review on phase change materials for thermal energy storage in buildings: Heating and hybrid applications, Journal of Energy Storage, 33. (2021), p. 101913, DOI No. doi.org/10.1016/j.est.2020.101913
  6. Wazeer, A., et al., Phase Change Materials for Solar Energy Applications, Transactions of the Indian Institute of Metals, 76. (2023), 5, pp. 1155-1163, DOI No. 10.1007/s12666-022-02864-3
  7. Xi, S., et al., Superhydrophilic Modified Elastomeric RGO Aerogel Based Hydrated Salt Phase Change Materials for Effective Solar Thermal Conversion and Storage, ACS Nano, 16. (2022), 3, pp. 3843-3851, DOI No. 10.1021/acsnano.1c08581
  8. Su, M., et al., Carbon welding on graphene skeleton for phase change composites with high thermal conductivity for solar-to-heat conversion, Chemical Engineering Journal, 427. (2022), p. 131665, DOI No. doi.org/10.1016/j.cej.2021.131665
  9. Baba, M., et al., Temperature leveling of electronic chips by solid-solid phase change materials compared to solid-liquid phase change materials, International Journal of Heat and Mass Transfer, 179. (2021), DOI No. 10.1016/j.ijheatmasstransfer.2021.121731
  10. Yan, Q.,B. Mu, Energy storage materials for phase change heat devices recovering industrial waste heat for heating purposes, International Communications in Heat and Mass Transfer, 160. (2025), DOI No. 10.1016/j.icheatmasstransfer.2024.108376
  11. Hu, C., et al., Phase change materials in food: Phase change temperature, environmental friendliness, and systematization, Trends in Food Science & Technology, 140. (2023), DOI No. 10.1016/j.tifs.2023.104167
  12. Xuan, Y.,Q. Li, Heat transfer enhancement of nanofluids, International Journal of Heat and Fluid Flow, 21. (2000), 1, pp. 58-64, DOI No. doi.org/10.1016/S0142-727X(99)00067-3
  13. Yu, W., et al., Enhanced Thermal Conductivity of Liquid Paraffin Based Nanofluids Containing Copper Nanoparticles, Journal of Dispersion Science and Technology, 32. (2011), 7, pp. 948-951, DOI No. 10.1080/01932691.2010.488503
  14. Wu, Y., et al., Effect of timeliness on the thermal properties of paraffin-based Al2O3 nanofluids, Modern Physics Letters B, 33. (2019), 05, DOI No. 10.1142/s0217984919500519
  15. Samara, H., et al., Effect of Al2O3 nanoparticles addition on the thermal characteristics of paraffin wax, International Journal of Thermofluids, 22. (2024), DOI No. 10.1016/j.ijft.2024.100623
  16. Bai, D., et al., Replacement mechanism of methane hydrate with carbon dioxide from microsecond molecular dynamics simulations, Energy & Environmental Science, 5. (2012), 5, DOI No. 10.1039/c2ee21189k
  17. Song, B., et al., Intercalation and diffusion of lithium ions in a carbon nanotube bundle by ab initio molecular dynamics simulations, Energy & Environmental Science, 4. (2011), 4, DOI No. 10.1039/c0ee00473a
  18. Sankaranarayanan, S.K.R.S., et al., Electric field tuning of oxygen stoichiometry at oxide surfaces: molecular dynamics simulations studies of zirconia, Energy & Environmental Science, 2. (2009), 11, DOI No. 10.1039/b913154j
  19. Li, Q.,K. Wu, Molecular dynamics study of phase transitions of R32 thin film with Cu and MOF-5 nanoparticles, International Journal of Heat and Mass Transfer, 254. (2026), pp. 127639. DOI No. 10.1016/j.ijheatmasstransfer.2025.127639
  20. Li, Q., et al., Thermal Properties of the Mixed n-Octadecane/Cu Nanoparticle Nanofluids during Phase Transition: A Molecular Dynamics Study, Materials, 10. (2017), 1, p. 38
  21. Wang, X., et al., The effect of nanoparticles on the microstructure of alkanes: A molecular dynamics study, Journal of Molecular Liquids, 309. (2020), DOI No. 10.1016/j.molliq.2020.113162
  22. Rao, Z., et al., Molecular dynamics simulations of nano-encapsulated and nanoparticle-enhanced thermal energy storage phase change materials, International Journal of Heat and Mass Transfer, 66. (2013), pp. 575-584, DOI No. 10.1016/j.ijheatmasstransfer.2013.07.065
  23. Rao, Z., et al., Self diffusion and heat capacity of n-alkanes based phase change materials: A molecular dynamics study, International Journal of Heat and Mass Transfer, 64. (2013), pp. 581-589, DOI No. 10.1016/j.ijheatmasstransfer.2013.05.017
  24. Sun, H., COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds, The Journal of Physical Chemistry B, 102. (1998), 38, pp. 7338-7364, DOI No. 10.1021/jp980939v
  25. Faden, M., et al., Review of Thermophysical Property Data of Octadecane for Phase-Change Studies, Materials, 12. (2019), 18, DOI No. 10.3390/ma12182974
  26. Xu, Z., et al., Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide, Journal of Molecular Modeling, 29. (2023), 12, DOI No. 10.1007/s00894-023-05768-1
  27. Mao, Y., et al., Molecular dynamics simulation of thermal properties in composite phase change materials based on functionalized graphene and polyethylene glycol, Journal of Energy Storage, 94. (2024), DOI No. 10.1016/j.est.2024.112104
  28. Li, Q.,K. Wu, The desorption processes of organic working fluids in metal organic frameworks and covalent organic frameworks: A molecular dynamics study, International Communications in Heat and Mass Transfer, 167. (2025), pp. 109294. DOI No. 10.1016/j.icheatmasstransfer.2025.109294
  29. Wang, J., et al., Structural and dynamical properties of H2O molecules confined within albite-quartz system under cyclic thermal loading: insights from molecular dynamic simulation, Journal of Molecular Structure, 1245. (2021), DOI No. 10.1016/j.molstruc.2021.131140
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Mechanisms of thermal motion in n-octadecane by copper and copper oxide nanoparticles: Insights from equilibrium molecular dynamics simulations