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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 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 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 Effect of atomic ratio of ions on the particle diffusion and permeability of carbon nanotubes in reverse electrodialysis process using molecular dynamics simulation(Elsevier Ltd, 2025) Ali, Ali B.M.; Qader, Karwan Hussein; Al-Zahiwat, M. M.; Sawaran Singh, Narinderjit Singh; Salahshour, Soheil; Sajadi, S. Mohammad; Mokhtarian, Ali; 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; Al-Zahiwat, M. M., Department of Chemical Engineering, University of Misan, 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; Sajadi, S. Mohammad, Department of Chemistry, Payame Noor University, Tehran, Iran; Mokhtarian, Ali, Department of Mechanical Engineering, Islamic Azad University, Tehran, IranThis study employed molecular dynamics simulations to investigate water transport through a carbon nanotube under an electric current, focusing on how varying ion atomic ratios influence key system parameters. These parameters include electric current intensity, fluid current intensity, maximum density, hydrogen bond count, and interaction energy as ion concentration changed. The research aimed to examine the effects of these changes on ion mobility, water permeability, and ion–carbon nanotube interactions. The study is conducted in two phases: equilibration, followed by the analysis of atomic transformations and the creation of various atomic ratios in samples. In the first phase, the kinetic energy of the atomic sample converges to 0.162 eV, and the potential energy reaches to 2.048 eV after 10 ns, indicating limited structural mobility and attractive forces among atoms. After equilibration, we achieved the atomic transformation process and created different atomic ratios. The results indicate that increasing ion ratios in the fluid led to a rise in electric current intensity, from 5.31 to 5.52 e/ns. Higher ion concentrations resulted in a greater density of charge carriers, enhancing ionic mobility and ion transport through the carbon nanotube. Moreover, higher ionic concentrations not only reduced the maximum density from 4.83 to 4.65 atoms/nm³ but also increases the number of broken hydrogen bonds, which could impact water transport and flow dynamics. Finally, according to the findings, there are 133 broken hydrogen bonds instead of 116, and the strength of the nanofluid flow, as well as the electric current, both increased when the ionic percentage of atoms rose to 5 %. © 2024 Elsevier B.V., All rights reserved.Publication Metadata only Carbon-doped percentage effect on the mechanical properties of nanoporous silicon sample using molecular dynamics simulation(Elsevier Ltd, 2025) Sawaran Singh, Narinderjit Singh; Ali, Ali B.M.; Ameen, Hawzhen Fateh M.; Al-Zahiwat, M. M.; Salahshour, Soheil; Emami, Nafiseh; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, INTI International University, Nilai, Malaysia; Ali, Ali B.M., Air Conditioning Engineering Department, University of Warith Al-Anbiyaa, Karbala, Iraq; Ameen, Hawzhen Fateh M., Department of Petroleum Technology, Erbil Polytechnic University, Erbil, Iraq, Department of Petroleum Engineering, Knowledge University, Erbil, Iraq; Al-Zahiwat, M. M., Department of Chemical Engineering, University of Misan, Amarah, 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; Emami, Nafiseh, Fast Computing Center, Tehran, IranPorous materials have attracted considerable attention from researchers due to its many uses in molecular separation, heterogeneous catalysis, absorption technologies, and electronic improvements. These solid materials, often defined by their structural voids, are essential in several sectors. This research investigated the impact of carbon doping on the mechanical characteristics of nanoporous silicon matrices. The use of high-purity silicon doping is very beneficial in the semiconductor industry and is crucial for high-power devices and automotive applications. This study simulates a nanoporous silicon sample by molecular dynamics methods, adding carbon doping at different concentrations. The findings demonstrate that when the carbon doping concentration escalated from 1 % to 30 %, the mechanical resistance of the system decreased correspondingly. The ultimate tensile strength fell from 10.26 to 9.02 GPa. Furthermore, Young's modulus rose from 83.47 to 98.37 GPa. The decline in mechanical stability was associated with a drop in the model's total weight, which had considerable ramifications for industrial applications. Thus, incorporating C-doped nanoporous silicon into real applications not only lowered the weight of target materials but also improved their use. © 2025 Elsevier B.V., All rights reserved.Publication Metadata only Molecular dynamics study of thermomechanical strength enhancement in silica aerogel reinforced with paraffin under external electric fields(Elsevier B.V., 2025) Ali, Ali B.M.; Hafad, Sanaa A.; Sawaran Singh, Narinderjit Singh; Alsayah, Ahmed Mohsin; Salahshour, Soheil; Sajadi, S. Mohammad; Sabetvand, Rozbeh; Ali, Ali B.M., Air Conditioning Engineering Department, University of Warith Al-Anbiyaa, Karbala, Iraq; Hafad, Sanaa A., Energy and Renewable Energies Technology Center, University of Technology- Iraq, Baghdad, Iraq; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, INTI International University, Nilai, Malaysia; Alsayah, Ahmed Mohsin, Refrigeration & Air-condition Department, The Islamic University, Najaf, Najaf, 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; Sabetvand, Rozbeh, Fast Computing Center, Tehran, IranAerogels are extremely porous, low-density solids with distinct thermal and mechanical characteristics. The addition of phase change materials (PCMs), such as paraffin, to silica aerogels, may greatly improve their functioning, especially for thermal energy applications. This work examines the mechanical performance of paraffin-reinforced silica aerogel (PRSA) in the presence of external electric fields, using molecular dynamics simulation to investigate the effects on stress-strain behavior, ultimate strength (US), Young's modulus (YM), and interaction energy. Simulations are conducted using electric field strengths ranging from 0.1 to 1.0 eV/Å. The findings show a significant improvement in mechanical characteristics as the electric field strength rises. The composite's ultimate strength increases from 389.74 MPa at 0.1 eV/Å to 638.95 MPa at 1.0 eV/Å, while Young's modulus increases from 1001.19 MPa to 2178.11 MPa within the same range. These improvements suggested that the external electric field efficiently enhanced molecular interactions inside the composite, as seen by continuously negative interaction energy values ranging from -40.44 eV to -42.08 eV. This work shows that using an external electric field was a potential technique for improving the thermomechanical strength of PRSA. The results give useful insights for creating improved aerogel composites with customized mechanical characteristics, which might benefit a wide range of industrial and scientific applications that demand increased durability and performance under mechanical stress. © 2025 Elsevier B.V., All rights reserved.