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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 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 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 Interaction of doxorubicin with carbon nanotubes in the capillaries surrounding cancer tumors using molecular dynamics simulation: The impact of pH on the thermal properties(Elsevier B.V., 2025) Zheoat, Ahmed M.; Al Luaibi, Abeer Issa Mohammed; Darraji, Raad Kareem Alwan Al; Sawaran Singh, Narinderjit Singh; Salahshour, Soheil; Sajadi, S. Mohammad; Hekmatifar, Maboud; Zheoat, Ahmed M., Department of Pharmacy, Al-Manara College for Medical Sciences, Amarah, Iraq; Al Luaibi, Abeer Issa Mohammed, Department of Pharmacy, Al-Manara College for Medical Sciences, Amarah, Iraq; Darraji, Raad Kareem Alwan Al, Department of Pharmacy, 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, 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, IranEnvironmental factors, including pH, can affect the efficacy of doxorubicin, a chemotherapeutic drug that is frequently used. This study employs molecular dynamics modeling to investigate the correlation between doxorubicin and carbon nanotubes in the capillaries surrounding malignant tumors. After a period of 10 ns, the system reaches to equilibrium when the kinetic and potential energies are stabilized at 0.93 kcal/mol and 5.68 kcal/mol, respectively. The maximum density increases from 0.0033 to 0.0036 atm/Å3 as the pH increased from 3 to 11. Conversely, the shear tension decreases from 3.25 to 3.11 Pa, and the maximum temperature decreases from 391.91 to 368.77 K. The enhancement in drug stability and minimal degradation under physiological conditions was demonstrated by the decrease in temperature and shear stress that occurred with an increase in pH. The root mean square deviation and mean squared displacement also suggested that structural stability was improved at higher pH levels. This work facilitated the development of pH-responsive drug delivery devices, which improved drug stability and facilitated the controlled release of pharmaceuticals at physiological pH. These results may have a direct impact on the development of more effective cancer medications, particularly in the form of pH-sensitive drug delivery systems. This study facilitated the development of personalized therapies that could improve the stability and controlled release of chemotherapeutic medications throughout the body by regulating the interactions between doxorubicin and carbon nanotubes, thereby paving the way for future clinical research. This method had the potential to enhance the precision of drug administration, mitigate adverse effects, and enhance therapeutic outcomes in the treatment of cancer. © 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.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.Publication Metadata only Investigating the effect of the atomic ratio of ClO2 Gas on the disinfection process of the influenza virus using molecular dynamics simulation(Elsevier B.V., 2025) Sawaran Singh, Narinderjit Singh; Gataa, Ibrahim Saeed; Aboud, Imad S.; Mohammed, Sarhang Hayyas; Salahshour, Soheil; Sajadi, S. Mohammad; Sahramaneshi, Hani; Sawaran Singh, Narinderjit Singh, Faculty of Data Science and Information Technology, INTI International University, Nilai, Malaysia; Gataa, Ibrahim Saeed, Advanced Technical College, University of Warith Al-Anbiyaa, Karbala, Iraq; Aboud, Imad S., College of Engineering, University of Hilla, Babylon, Iraq; Mohammed, Sarhang Hayyas, Department of Pharmacy, Knowledge University, Erbil, 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; Sahramaneshi, Hani, Fast Computing Center, Tehran, IranInfluenza virus transmission remains a critical public health concern, necessitating effective disinfection strategies to control outbreaks. However, the molecular mechanisms by which varying atomic ratios of chlorine dioxide (ClO₂) gas affect viral destabilization and inactivation are not fully understood. To address this knowledge gap, this study used molecular dynamics simulations using the LAMMPS software to investigate interactions between ClO₂ gas and the influenza virus at different atomic ratios. Increasing the ClO₂ concentration from 15 % to 50 % significantly raised virus-gas interaction energy from 25,377.83 kcal/mol to 83,430.95 kcal/mol and virus-virus interaction energy from 523,570.84 kcal/mol to 558,130.12 kcal/mol. Concurrently, mean square displacement decreased, indicating reduced viral atom mobility, and the radius of gyration contracted from 68.55 Å to 65.58 Å, reflecting structural collapse. These molecular-level findings demonstrate that higher ClO₂ atomic ratios strengthened the interactions that led to viral destabilization and accelerated structural breakdown, providing quantitative insights to optimize ClO₂ dosing protocols for effective disinfection in healthcare and public environments. Moreover, the results can inform the development of advanced antiviral surface treatments and air purification technologies. © 2025 Elsevier B.V., All rights reserved.