Sawaran Singh, N.S.Hassan, W.H.Thiab, R.F.Al-zahy, Y.M.A.Salahshour, S.Hekmatifar, M.2025-04-162025-04-1620252666-016410.1016/j.cscee.2025.1011812-s2.0-86000443322https://doi.org/10.1016/j.cscee.2025.101181https://hdl.handle.net/20.500.14517/7825Background: Phase Change Materials are substances characterized by specific properties, including defined melting points and substantial latent heat of fusion. Effective heat transfer management is vital in modern industries, as it supports essential processes across various sectors. Methods: This study investigates the effect of copper nanoparticle volume fraction on flow behavior and thermal dynamics in a 3D lid-driven cavity. This enclosure was a controlled environment filled with phase change materials, designed to optimize thermal energy management. The system configuration comprised a wavy bottom wall and an adaptable upper wall, allowing for dynamic adjustments during the simulation. The results show that as the volume ratio of copper nanoparticles increased from 1 % to 3 %, the steady heat transfer process in the simulated nanoparticles also increased. Increasing the volume ratio from 1 % to 3 % resulted in a decrease in the maximum density of nanoparticles, which decreased from 0.0152 to 0.0146 atom/Å3. Additionally, this increase led to a rise in thermal conductivity from 1.26 to 1.45 W/m·K and in heat flux from 8.26 to 9.95 W/m2. Significant Findings: The study demonstrates that optimizing the volume fraction of Cu-NPs in PCMs can significantly enhance thermal conductivity and heat flux, offering potential improvements in thermal energy storage systems. © 2025 The Authorseninfo:eu-repo/semantics/closedAccessDensityHeat FluxMolecular Dynamics SimulationPhase Change MaterialThermal ConductivityArticleN/AQ111