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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 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 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.Publication Metadata only Effect of channel thickness on the particle diffusion and permeability of carbon nanotubes a membrane in reverse electrodialysis process using molecular dynamics simulation(Elsevier Ltd, 2025) Sun, Shuai; Basem, Ali A.; Sawaran Singh, Narinderjit Singh; Atiah Al-Zahy, Younis M.; Saeidlou, Salman; Muzammil, Khursheed; Salahshour, Soheil; Sajadi, S. Mohammad; Sahramaneshi, Hani; Sun, Shuai, School of Energy and Constructional Engineering, Shandong Huayu University of Technology, Dezhou, China, Faculty of Engineering, Dongshin University, Naju, South Korea; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, INTI International University, Nilai, Malaysia; Atiah Al-Zahy, Younis M., Department of Physics, University of Misan, Amarah, Iraq; Saeidlou, Salman, Technology and Design, Canterbury Christ Church University, Canterbury, United Kingdom; Muzammil, Khursheed, Department of Public Health, King Khalid University, Abha, Saudi Arabia; 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; Sahramaneshi, Hani, Fast Computing Center, Tehran, IranAdopting innovative technology and solutions is critical for ensuring clean water. Several methods may be used to remove salts from water. They may be divided into two categories: membranes and heat. Reverse electrodialysis, which uses a membrane, is an efficient way of separating substances. Prior research investigated system-level factors, but the nanoscale mechanisms that drive ion and water penetration across membranes were poorly understood. This study closed a research gap by investigating the influence of carbon nanotube membrane thickness on particle mobility and fluid dynamics in reverse electrodialysis systems. The research is contributed to the enhancement of energy conversion efficiency and membrane performance in reverse electrodialysis systems by offering a comprehensive understanding of the influence of channel thickness on particle transport and selectivity through the carbon nanotube membrane. Molecular dynamics simulations using the LAMMPS software package are conducted to examine the effect of carbon nanotube thickness variation (1-layer vs 2-layer) on fluid flow, ionic current, hydrogen bonding, and fluid density. To the findings, increasing the thickness of a carbon nanotube from one layer to two layers decreases the fluid flow rate to 203.79 atoms/ns and the current from 5.31 e/ns to 5.15 e/ns. Additionally, the number of broken hydrogen bonds decreases from 116 to 105, indicating decreased permeability and increased stability of the hydrogen-bonding network. In addition to offering useful information for the construction of more effective and selective membranes in renewable energy applications, these results provided a molecular understanding of how carbon nanotube thickness affected reverse electrodialysis effectiveness. © 2025 Elsevier B.V., All rights reserved.Publication Metadata only Influence of graphene nanoplate size and heat flux on nanofluid heat exchanger performance: A molecular dynamics approach(Elsevier Ltd, 2025) Yang, Zhongxiu; Basem, Ali A.; Jasim, Dehyaa J.; Sawaran Singh, Narinderjit Singh; Saeidlou, Salman; Al-Bahrani, Mohammed; Sajadi, S. Mohammad; Salahshour, Soheil; Hasanabad, Ali Mohammadi; Yang, Zhongxiu, Weifang University of Science and Technology, Shouguang, China; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Jasim, Dehyaa J., College of Engineering, University of Al Maarif, Ramadi, Iraq; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, INTI International University, Nilai, Malaysia; Saeidlou, Salman, Technology and Design, Canterbury Christ Church University, Canterbury, United Kingdom; Al-Bahrani, Mohammed, Department of Chemical Engineering and Petroleum Industries, Al-Mustaqbal University, Hillah, Iraq; Sajadi, S. Mohammad, Department of Chemistry, Payame Noor 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, Research Center of Applied Mathematics, Khazar University, Baku, Azerbaijan; Hasanabad, Ali Mohammadi, Fast Computing Center, Tehran, IranThis study aimed to enhance the thermal efficiency of nanofluid-based heat exchangers by exploring the simultaneous effects of external heat flux and graphene nanoplate sizes on thermal and structural characteristics. Effective heat transfer is a critical requirement for managing heat in microscale systems, where optimizing the thermal performance of nanofluids can improve device performance. Molecular dynamics simulations were carried out of a sinusoidal inner surface copper heat exchanger coated with silicon nanoparticles to demonstrate atomic-level interaction within the nanofluid. The significant findings showed that while an external rising heat flux decreased heat flux from 41.7 to 37.26 W/m2 and thermal conductivity of nanofluid from 14.53 to 13.80 W/m·K, only an increase in viscosity from 0.32 to 0.49 mPa·s, the agglomeration time of nanoparticles decreased from 3.71 to 3.33 ns and friction coefficient from 0.022 to 0.015, could indicate a difference in particle behavior responding to the thermal stress. However, the size of the graphene nanoplate from 5 to 15 Å increases the heat flux from 40.05 to 46.77 W/m2 and thermal conductivity of the nanofluid from 14.15 to 14.99 W/m·K, since the larger graphene nanoplate films can produce a more substantial covalent bonding and link interlayer coupling. In contrast, the larger nanoplate also enhanced viscosity from 0.30 to 0.39 mPa·s, aggregation time from 3.64 to 4.01 ns, and friction coefficient from 0.020 to 0.026, which indicated lower particle mobility. This study was the first of its kind to contribute to the existing knowledge gap by investigating the simultaneous effect of both the nanoplate size and external heat flux in an oscillating microchannel heat exchanger. The knowledge provided offers an experimental pathway in optimizing the nanofluid properties and the heat exchanger geometry for improved thermal management for compact and microscale applications. © 2025 Elsevier B.V., All rights reserved.