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Publication Metadata only Investigating the effect of copper oxide nanoparticles radius on thermal behavior of silica aerogel/paraffin nanostructure using molecular dynamics simulation(Elsevier Ltd, 2025) Ru, Yi; Ali, Ali B.M.; Qader, Karwan Hussein; Sawaran Singh, Narinderjit Singh; Jhala, Ramdevsinh Lalubha; Soliyeva, Mukhlisa; Salahshour, Soheil; Esmaeili, Shadi; Ru, Yi, University of Toronto, Toronto, Canada; Ali, Ali B.M., Air Conditioning Engineering Department, University of Warith Al-Anbiyaa, Karbala, Iraq; Qader, Karwan Hussein, Department of Computer Science, Cihan University-Erbil, Erbil, Iraq; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, INTI International University, Nilai, Malaysia; Jhala, Ramdevsinh Lalubha, Department of Mechanical Engineering, Marwadi University, Rajkot, India; Soliyeva, Mukhlisa, Department of Physics and Teaching Methods, National Pedagogical University of Uzbekistan, Tashkent, Uzbekistan; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Faculty of Science and Letters, Pîrî Reis Üniversitesi, Istanbul, Turkey; Esmaeili, Shadi, Faculty of Physics, Semnan University, Semnan, IranIndividuals utilize various renewable energy sources due to the augmenting fuel costs and increased greenhouse gas emissions. Currently, scientists are confronted with a significant challenge that must be resolved. They must devise more efficient methods for storing energy that can be rapidly converted to other forms. It is imperative to select materials that can transition between various phases, such as solid to liquid or vapor while preserving thermal energy (TE). This pertains to its ability to conserve energy and reduce the harmful greenhouse gases emitted into the atmosphere. Silica aerogels (SAs) are effective at modulating temperature (T) by retaining heat or cold. Many believe that phase change materials (PCMs), capable of storing heat, are viable insulation options. This study aimed to examine the atomic and thermal performance (TP) of SA/paraffin (SAP) nanostructure with different radii of copper oxide nanoparticles (NPs). This examination was performed using molecular dynamics modeling. The effect of NP radii on T, velocity (V), and Density (D), as well as the effects on thermal conductivity (TC), heat flux (HF), charge time (CT), and discharge time (DT), was examined. The results indicate that the modeled samples' T, V, and D diminished to 903.99 K, 0.0080 Å/fs, and 0.0825 atom/Å3, respectively, as the NP radii increase to 10 Å. Also, the HF and TC diminished to 1.57 W/m.K. and 56.09 W/m2, respectively. By augmenting the size of the NPs, the CT and DT in the simulated sample reduce to 6.09 and 8.28 ns, respectively. © 2024 Elsevier B.V., All rights reserved.Publication Metadata only Numerical study of thermal performance of silica-aerogel/paraffin nanostructure in the presence of CuO nanoparticles: A molecular dynamics approach(Elsevier B.V., 2025) Ali, Ali B.M.; Hussein, Rasha Abed; Babadoust, Shahram; Sawaran Singh, Narinderjit Singh; Salahshour, Soheil; Baghaei, Sh; Ali, Ali B.M., Air Conditioning Engineering Department, University of Warith Al-Anbiyaa, Karbala, Iraq; Hussein, Rasha Abed, Department of Dentistry, Al-Manara College for Medical Sciences, Amarah, Iraq; Babadoust, Shahram, Department of Medical Biochemical Analysis, Cihan University-Erbil, Erbil, Iraq; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, INTI International University, Nilai, Malaysia; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Faculty of Science and Letters, Pîrî Reis Üniversitesi, Istanbul, Turkey; Baghaei, Sh, Department of Engineering, Islamic Azad University, Tehran, IranThe rise in air pollution and fuel costs increased the use of various renewable energy options. Currently, scientists face a significant challenge. Finding methods to store energy that can be easily converted is crucial. There is growing interest in using phase change materials for thermal energy storage systems. This interest stems from their ability to conserve energy and reduce air pollution. Silica aerogel effectively maintains the temperature of items over long periods. Phase change materials, recognized for storing thermal energy, are now favored for preserving both hot and cold temperatures. This study aimed to use computer simulations to understand the behavior of silica aerogel/PCM and CuO nanoparticles in a cube. The results show that the nanostructure can achieve a velocity of 0.0086 Å/fs and had a thermal conductivity of 1.85 W/m·K. These findings may have practical applications in heating and cooling systems, energy storage, and the aerospace industry. © 2025 Elsevier B.V., All rights reserved.Publication Metadata only Effects of thermal shock on the performance of welded metallic compounds: A molecular dynamics approach(Elsevier Ltd, 2025) Wang, Entong; Basem, Ali A.; Hussein, Zahraa Abed; Sawaran Singh, Narinderjit Singh; Al-Rawi, Orabi S.; Abdullaeva, Barno S.; Salahshour, Soheil; Baghaei, Sh; Wang, Entong, Department of Chemical and Materials Engineering, Lyuliang University, Luliang, China; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Hussein, Zahraa Abed, Al-Manara College for Medical Sciences, Amarah, Iraq; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, INTI International University, Nilai, Malaysia; Al-Rawi, Orabi S., Department of Civil Engineering, University of Petra, Amman, Jordan; Abdullaeva, Barno S., Department of Mathematics and Information Technologies, National Pedagogical University of Uzbekistan, Tashkent, Uzbekistan; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Faculty of Science and Letters, Pîrî Reis Üniversitesi, Istanbul, Turkey; Baghaei, Sh, Department of Engineering, Islamic Azad University, Tehran, IranWelded metals exhibit various mechanical properties influenced by multiple factors, with temperature playing a crucial role. Although research exists on the mechanical behavior of welded materials, gaps remain in understanding how thermal shock affects the performance of Cu[sbnd]Ag metallic compounds. This study used molecular dynamics simulations to investigate these effects comprehensively. In the present study, mechanical testing conditions were applied to assess key mechanical constants, including Young's modulus and ultimate strength. The findings show that thermal stress significantly affected the mechanical strength of atomic samples, with ultimate strength increasing from 1389.074 MPa at 350 K to 1426.61 MPa at 450 K. However, increasing the temperature to 500 K caused a decrease in ultimate strength to 1412.74 MPa and in Young's modulus to 93.499 GPa. This behavior illustrated how thermal effects can both enhance particle movement and introduce potential weaknesses at higher temperatures. Additionally, interaction energy decreased from −6657.4512 eV to −6613.2486 eV, indicating increased atomic mobility without disrupting atomic arrangements. The mean square displacement results showed a notable increase after reaching 450 K, reflecting improved atomic mobility. Overall, this study provided valuable insights for optimizing mechanical structures through controlled thermal applications in various industrial contexts. © 2025 Elsevier B.V., All rights reserved.Publication Metadata only The effect of copper oxide nanoparticles on the thermal behavior of silica aerogel/paraffin as a phase change material in a cylindrical channel with molecular dynamics simulation(Elsevier Ltd, 2025) Yang, Jun; Ali, Ali B.M.; Atiah Al-Zahy, Younis M.; Sawaran Singh, Narinderjit Singh; Al-Bahrani, Mohammed; Orlova, Tatyana; Rahimi, Mojtaba; Salahshour, Soheil; Esmaeili, Shadi; Yang, Jun, Yinhe Biomedical Investment Co., Ltd., Beihai, China, School of Microelectronics, Tianjin University, Tianjin, China; Ali, Ali B.M., Air Conditioning Engineering Department, University of Warith Al-Anbiyaa, Karbala, Iraq; Atiah Al-Zahy, Younis M., Department of Physics, University of Misan, Amarah, Iraq; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, INTI International University, Nilai, Malaysia; Al-Bahrani, Mohammed, Department of Chemical Engineering and Petroleum Industries, Al-Mustaqbal University, Hillah, Iraq; Orlova, Tatyana, Department of Physics and Teaching Methods, National Pedagogical University of Uzbekistan, Tashkent, Uzbekistan; Rahimi, Mojtaba, Department of Mechanical Engineering, Islamic Azad University, Tehran, Iran; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Faculty of Science and Letters, Pîrî Reis Üniversitesi, Istanbul, Turkey; Esmaeili, Shadi, Fast Computing Center, Tehran, IranThe thermal conductivity of phase change materials was substantially enhanced by nanoparticles, improving the overall performance of thermal energy storage systems through more efficient heat transfer during the phase change process. This study investigates the effect of varying amounts of copper oxide nanoparticles on the thermal behavior of silica aerogel/paraffin as a phase change material in a cylindrical channel. LAMMPS and molecular dynamics simulations were employed to analyze this using a computer program. Results show that the atomic sample density and velocity reached 0.1393 ų and 0.0119 Å/fs, respectively, with the addition of 5% nanoparticles to the target structure. The atomic samples also reached a maximum temperature of 635 K when 5% of nanoparticles were added. The heat flux and thermal conductivity increased from 66.43 W/m2 and 1.74 W/m·K to 71.25 W/m2 and 1.82 W/m·K with a CuO-NP concentration increase of 3%. Adding nanoparticles enhanced thermal conduction, improving the overall interaction between the PCM and the nanoparticles. This led to better thermal contact and reduced thermal resistance at interfaces. However, adding more nanoparticles may lead to agglomeration, where the nanoparticles cluster together instead of remaining evenly dispersed. This can negatively affect thermal properties, as agglomerated particles create larger voids in the material, reducing the effective contact area for heat transfer. Using molecular dynamics simulations provided valuable insights into optimizing nanoparticle concentration for improved thermal performance in energy storage applications. © 2025 Elsevier B.V., All rights reserved.Publication Metadata only Modeling the effects of pressure and magnetic field on the phase change of sodium sulfate/magnesium chloride hexahydrate in nanochannels(Elsevier B.V., 2025) Ali, Ali B.M.; Hussein, Rasha Abed; Sawaran Singh, Narinderjit Singh; Salahshour, Soheil; Pirmoradian, Mostafa; Sajadi, S. Mohammad; Deriszadeh, Abbas; Ali, Ali B.M., Air Conditioning Engineering Department, University of Warith Al-Anbiyaa, Karbala, Iraq; Hussein, Rasha Abed, Department of Dentistry, Al-Manara College for Medical Sciences, Amarah, Iraq; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, INTI International University, Nilai, Malaysia; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Faculty of Science and Letters, Pîrî Reis Üniversitesi, Istanbul, Turkey; Pirmoradian, Mostafa, Department of Mechanical Engineering, Islamic Azad University, Tehran, Iran; Sajadi, S. Mohammad, Department of Chemistry, Payame Noor University, Tehran, Iran; Deriszadeh, Abbas, University of Sistan and Baluchestan, Zahedan, IranThis work examines the impact of different pressure levels (1 to 5 bar) and magnetic field frequencies (0.01 to 0.05 ps⁻¹) on the thermal behavior of sodium sulfate/magnesium chloride hexahydrate as a phase change material inside iron nanochannels, using molecular dynamics simulation. The system's kinetic and potential energies converge to 39.79 eV and -7204.99 eV, indicating the stability of the nanostructures. The impact of pressure and magnetic field frequency on heat flow, maximum temperature, and charge/discharge times was examined. Increasing the pressure from 1 to 5 bar reduced the heat flux and maximum temperature to 1509 W/m² and 391.18 K, respectively. Simultaneously, the charge duration extendes to 3.99 ns, whilst the discharge duration decreases to 4.30 ns. Moreover, increasing the magnetic field frequency from 0.01 to 0.05 ps⁻¹ results in a decrease in maximum temperature and heat flux, which fell to 415.67 K and 1566 W/m², respectively. The charge time decreases to 3.87 ns and the discharge time to 4.50 ns little owing to the increase in frequency. © 2025 Elsevier B.V., All rights reserved.Publication Metadata only Modeling the mechanical behavior of platinum-graphene nanocomposites prepared via powder metallurgy at various initial temperatures and pressures(Elsevier Ltd, 2025) Ru, Yi; Basem, Ali A.; Hussein, Rasha Abed; Sawaran Singh, Narinderjit Singh; Al-Bahrani, Mohammed; Salahshour, Soheil; Mokhtarian, Ali; Hekmatifar, Maboud; Wang, Mengxia; Ru, Yi, University of Toronto, Toronto, Canada; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Hussein, Rasha Abed, Department of Dentistry, Al-Manara College for Medical Sciences, Amarah, Iraq; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, INTI International University, Nilai, Malaysia; Al-Bahrani, Mohammed, Department of Chemical Engineering and Petroleum Industries, Al-Mustaqbal University, Hillah, Iraq; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Research Center of Applied Mathematics, Khazar University, Baku, Turkey; Mokhtarian, Ali, Department of Mechanical Engineering, Islamic Azad University, Tehran, Iran; Hekmatifar, Maboud, Fast Computing Center, Tehran, Iran; Wang, Mengxia, Zhejiang University of Technology, Hangzhou, China, Zhejiang University of Technology, Hangzhou, ChinaIntroduction: This study investigated the mechanical properties of platinum-graphene nanocomposites synthesized through powder metallurgy, focusing on how temperature and pressure affected their behavior. The aim was to understand these influences, which are crucial for industrial and medical applications. Using molecular dynamics simulations, the study investigated to optimize these materials for enhanced performance, particularly in improving the biocompatibility of platinum-based materials for medical use. Development: This study aimed to analyze the impact of various temperatures and pressures on the stress-strain curve, ultimate strength, and Young's modulus of platinum-graphene nanocomposites using molecular dynamics simulations. The study examined how these factors influenced the material's performance under different conditions. Conclusion: The results indicate that ultimate strength decreased from 116 to 105 MPa, and Young's modulus decreased from 1099 to 1000 MPa as temperature increased from 300 to 400 K. This decrease was due to higher temperatures causing increased atomic vibrations and weaker interatomic bonds, reducing resistance to deformation and failure. Similarly, fracture stress decreased from 106.744 to 97.655 MPa, and the strain ratio decreased from 27.15 to 25.92 at the fracture stress point with rising temperature. Conversely, changing the pressure from 1 to 5 bar resulted in an increase in Young's modulus and ultimate strength to 1297 MPa and 137 MPa, respectively. Higher pressure enhanced atomic packing, strengthening interatomic bonds and improving fracture resistance. At 5 bar pressure, fracture stress rose from 106.744 to 119.40 MPa, while the strain ratio at the fracture stress point increased from 27.15 to 31.914. In conclusion, temperature and pressure significantly influenced the mechanical properties of platinum-graphene nanocomposites, impacting their industrial and medical applications. © 2025 Elsevier B.V., All rights reserved.Publication Metadata only The impact of channel edge type on the particle diffusion and permeability of carbon nanotubes as a membrane in reverse electrodialysis process using molecular dynamics simulation(Elsevier Ltd, 2025) Li, Xinyun; Ali, Ali B.M.; Abbood, Hayder A.; Sawaran Singh, Narinderjit Singh; Al-Bahrani, Mohammed; Abduvalieva, Dilsora; Salahshour, Soheil; Baghaei, Sh; Li, Xinyun, College of Mechanical Engineering, Lanzhou Petrochemical University of Vocational Technology, Lanzhou, China; Ali, Ali B.M., Air Conditioning Engineering Department, University of Warith Al-Anbiyaa, Karbala, Iraq; Abbood, Hayder A., Department of Materials Engineering, University of Basrah, Basra, Iraq; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, INTI International University, Nilai, Malaysia; Al-Bahrani, Mohammed, Department of Chemical Engineering and Petroleum Industries, Al-Mustaqbal University, Hillah, Iraq; Abduvalieva, Dilsora, Department of Mathematics and Information Technologies, National Pedagogical University of Uzbekistan, Tashkent, Uzbekistan; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Faculty of Science and Letters, Pîrî Reis Üniversitesi, Istanbul, Turkey; Baghaei, Sh, Fast Computing Center, Tehran, IranThermal energy storage with phase change materials offers effective solutions for energy management by absorbing and releasing thermal energy during phase transitions. Integrating nanoparticles, like gold, enhances thermal conductivity, modifies phase change characteristics, and boosts energy storage capacity. These advancements are valuable in renewable energy, precise thermal management, and high-efficiency energy storage, fostering innovation and sustainability in thermal science. This study investigates the effects of adding gold nanoparticles to paraffin-based phase change material, analyzing thermal property changes through molecular dynamics simulations to assess improvements in heat storage and energy efficiency. The results show that the carbon nanotube structure with the armchair edge was used to achieve the maximum electric current in the sample. Due to the strong interactions among carbon atoms in the armchair-edged carbon nanotube structure, the interaction between the fluid and the AC decreased. Also, the interaction between the base fluid and the channel wall varied with the edge type of carbon nanotubes. Based on the results, maximum electric current was achieved with a carbon nanotube featuring an armchair edge. © 2025 Elsevier B.V., All rights reserved.Publication Metadata only The atomic and thermal performance of CuO nanoparticles/paraffin as phase change materials in a circular tube: Molecular dynamics simulation approach(Elsevier B.V., 2025) Al-Timimy, Sabreen Q.; Hassan, Waqed Hammed; Sawaran Singh, Narinderjit Singh; Naser, Ghazi Faisal; Salahshour, Soheil; Sajadi, S. Mohammad; Hekmatifar, Maboud; Al-Timimy, Sabreen Q., Department of Engineering, University of Misan, Amarah, Iraq; Hassan, Waqed Hammed, University of Warith Al-Anbiyaa, Karbala, Iraq, Department of Civil Engineering, University of Kerbala, Karbala, Iraq; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, International University, Nilai, Malaysia; Naser, Ghazi Faisal, Department of Chemical Engineering, Al-Muthanna University, Samawah, Iraq, College of Engineering, Al-Ayen Iraqi University, AUIQ, An Nasiriyah, Iraq; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Research Center of Applied Mathematics, Khazar University, Baku, Azerbaijan; Sajadi, S. Mohammad, Department of Chemistry, Payame Noor University, Tehran, Iran; Hekmatifar, Maboud, Fast Computing Center, Tehran, IranBackground: Using molecular dynamics simulation, this study investigates the effect of CuO nanoparticle addition on the thermodynamic and atomic properties of an octadecane that was being utilized as a phase change material within a circular tube. Methods: The results indicate that the density (D) was greatest in the vicinity of the tube walls. At its peak, D was 0.0300 atoms per square centimeter. This behavior is due to the increased attractive force that is between the structure's boundaries and its particles. Particle velocity (V) values reached their utmost attainable values in the intermediate regions of the tube, where movement was greatest. At its peak, V was 0.0078 Å/fs. The tube exhibits a maximum temperature (Max T) value of 754.43 K at its midpoint. Significant Findings: Due to the increased particle motion in the intermediate regions, the investigated structure experienced a greater number of collisions in those areas. After 10 ns, the sample's heat flux, thermal conductivity, and thermal stability converged to values of 3.94 W/m2, 1.38 W/mK, and 1821 K, respectively. The structure showed charging and discharging times of 6.41 and 7.15 ns, respectively. © 2025 Elsevier B.V., All rights reserved.Publication Metadata only Effects of initial temperature changes on swelling percentage, mechanical and thermal attributes of polyacrylamide-based hydrogels using the molecular dynamics simulation(Elsevier Ltd, 2025) Tang, Shanhong; Basem, Ali A.; Graish, Mohammed Shorbaz; Sawaran Singh, Narinderjit Singh; Al-Bahrani, Mohammed; Peng, Tao; Salahshour, Soheil; Baghaei, Sh; Tang, Shanhong, School of Automotive Engineering, Xiangtan Mining Institute, Xiangtan, China; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Graish, Mohammed Shorbaz, Department of Chemical Engineering, University of Technology- Iraq, Baghdad, Iraq; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, INTI International University, Nilai, Malaysia; Al-Bahrani, Mohammed, Department of Chemical Engineering and Petroleum Industries, Al-Mustaqbal University, Hillah, Iraq; Peng, Tao, School of Mechanical Engineering and Mechanics, Xiangtan University, Xiangtan, China; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Research Center of Applied Mathematics, Khazar University, Baku, Azerbaijan; Baghaei, Sh, Fast Computing Center, Tehran, IranPolyacrylamide hydrogels are widely used in various applications due to their unique swelling properties and mechanical performance. However, the effect of temperature on their behavior is not well understood. This study's goal is to use the LAMMPS software to do molecular dynamics simulations to examine how temperature affects the thermal characteristics, mechanical strength, and expansion of polyacrylamide hydrogels. As the temperature raised from 300 K to 350 K, the findings show that the elongation of hydrogels rose significantly, from 193.4 % to 224.4 %, due to enhanced water absorption and polymer chain mobility. As the temperature rose, the mechanical strength decreases from 0.0333 MPa to 0.0302 MPa, which is caused by the structure relaxing as the polymer chains got more flexible. Additionally, when the temperature rose, the thermal conductivity and heat flux rose as well, reaching 0.61 W/m·K and 1711 W/m², respectively, as shown by the improved heat transfer. These results have a major influence on the design and development of polyacrylamide hydrogels for use in wound healing, tissue engineering, and drug delivery systems. © 2025 Elsevier B.V., All rights reserved.Publication Metadata only Molecular dynamics simulation of thermal behavior of paraffin/Cu nanoparticle PCM in a non-connected rotating ribbed tube(Elsevier Ltd, 2025) Liu, Yaoyang; Basem, Ali A.; Atiah Al-Zahy, Younis M.; Sawaran Singh, Narinderjit Singh; Al-Bahrani, Mohammed; Abduvalieva, Dilsora; Salahshour, Soheil; Esmaeili, Shadi; Liu, Yaoyang, Jiangxi Transportation Engineering Group Co. Ltd., Nanchang, China, Chinese Academy of Sciences, Beijing, China; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Atiah Al-Zahy, Younis M., Department of Physics, University of Misan, Amarah, Iraq; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, INTI International University, Nilai, Malaysia; Al-Bahrani, Mohammed, Department of Chemical Engineering and Petroleum Industries, Al-Mustaqbal University, Hillah, Iraq; Abduvalieva, Dilsora, Department of Mathematics and Information Technologies, National Pedagogical University of Uzbekistan, Tashkent, Uzbekistan; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Research Center of Applied Mathematics, Khazar University, Baku, Azerbaijan; Esmaeili, Shadi, Fast Computing Center, Tehran, IranApplying molecular dynamics simulations, this study investigates the influence of different atomic ratios of Cu nanoparticles on the atomic and thermal behavior of a paraffin/Cu composite within a non-connected rotating ribbed tube. A simulation box measuring 50 × 150 × 50 Å3 is employed, with periodic boundary conditions in y and z-coordinates. LAMMPS simulation is running for a total of 20 ns. The simulation model is validated through an equilibration phase for 10 ns, achieving a temperature of 300 K and a total energy of 1.450 kcal/mol. The results indicate that the maximum density decreases to 0.0852 atom/Å3 as the atomic ratio of Cu nanoparticles increases from 1 to 7 %. Additionally, the velocity and temperature increased to 0.00493 Å/fs and 766 K. Furthermore, the thermal conductivity increased from 0.63 to 0.68 W/m·K, and the heat transfer increased from 5.25 to 5.36 W/m2. The charging and discharging times decrease to 6.24 and 7.11 ns. These trends are reversed at an atomic ratio of 10 %: the maximum density increased, the velocity and temperature decreased, the heat flux and thermal conductivity decreased to 5.33 W/m2 and 0.67 W/m·K, and the charging/discharging times increased to 6.26 ns and 7.18 ns, respectively. These results indicate that an optimal concentration of 7 % Cu nanoparticles improved thermal conductivity. The paper examined the influence of nanoparticle saturation on thermal stability, demonstrating that excessive agglomeration adversely impacts heat conduction. This study offered for the development of superior nanoparticle-enhanced phase change materials in confined systems with unconnected rotating ribs, to improve heat dissipation and stability. © 2025 Elsevier B.V., All rights reserved.