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Publication Metadata only Investigating the effect of external heat flux on the thermal behaviour of hybrid paraffin-air heat sink: A molecular dynamics approach(Elsevier Ltd, 2023) Wang, Ke; Jasim, Dehyaa J.; Alizadeh, As'ad; Al-Rubaye, Ameer H.; Nasajpour-Esfahani, Navid; Salahshour, Soheil; Esmaeili, Shadi; Hekmatifar, Maboud; Wang, Ke, Guangling College, Yangzhou University, Yangzhou, China; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, Amarah, Iraq; Alizadeh, As'ad, Department of Civil Engineering, Cihan University-Erbil, Erbil, Iraq; Al-Rubaye, Ameer H., Department of Petroleum Engineering, Al-Kitab University, Kirkuk, Iraq; Nasajpour-Esfahani, Navid, College of Engineering, Atlanta, United States; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Department of Mathematics and Computer Science, Lebanese American University, Beirut, Lebanon; Esmaeili, Shadi, Faculty of Physics, Semnan University, Semnan, Iran; Hekmatifar, Maboud, Department of Mechanical Engineering, Islamic Azad University, Tehran, IranOne of today's concerns regarding energy storage units is the low rate of storage and release of thermal energy and, as a result, the efficiency loss in these units. Subsequently, different strategies are utilized to solve this concern, such as using phase change materials (PCMs) and nanostructures. The background is the low storage and release rate of thermal energy in energy storage units, which leads to efficiency loss. This issue concerns many applications, including energy storage in buildings, vehicles, and electronic devices. This study aims to investigate the effect of external heat flux (EHF) on the thermal efficiency of a specific heat sink by employing molecular dynamics (MD) simulation. After ensuring the simulated atomic structures are stable, EHF is applied to see how it affects the thermal behaviour of the combination. The obtained results show that by increasing the EHF applied to the prototype, the thermal behaviour of the structure improves. So, with the increase of EHF from 0.1 W/m2 to 0.5 W/m2, the heat flux and thermal conductivity (TC) increase from 212.27 W/m2 to 317.90 W/mK to 286.71 W/m2 and 340.03 W/mK. The findings significantly affect energy storage unit efficiency and can inform future research and development efforts. © 2023 Elsevier B.V., All rights reserved.Publication Metadata only A numerical study of carbon doping effect on paraffin-reinforced silica aerogel mechanical properties: A molecular dynamics approach(Elsevier B.V., 2023) Zhang, Wei; Jasim, Dehyaa J.; Alizadeh, As'ad; Nasajpour-Esfahani, Navid; Hekmatifar, Maboud; Sabetvand, Roozbeh; Salahshour, Soheil; Toghraie, Davood; Zhang, Wei, Mechanical Engineering, Xi'an Jiaotong University, Xi'an, China; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, Amarah, Iraq; Alizadeh, As'ad, Department of Civil Engineering, Cihan University-Erbil, Erbil, Iraq; Nasajpour-Esfahani, Navid, College of Engineering, Atlanta, United States; Hekmatifar, Maboud, Department of Mechanical Engineering, Islamic Azad University, Tehran, Iran; Sabetvand, Roozbeh, Department of Energy Engineering and Physics, Amirkabir University of Technology, 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, Department of Mathematics and Computer Science, Lebanese American University, Beirut, Lebanon; Toghraie, Davood, Department of Mechanical Engineering, Islamic Azad University, Tehran, IranAerogels are different types of porous and solid materials that exhibit a strange set of extraordinary material properties. Aerogels have great potential for use in the fields of heat, sound, electronics, and especially thermal insulation. This paper investigates the influence of carbon doping concentration on the mechanical properties of paraffin-reinforced silica aerogel (PRSA). To do this investigation, Young's module (YM), stress–strain curve, and ultimate strength (US) values at various carbon-doped particles of 1 to 10 % were reported by molecular dynamics (MD) simulation. The results show that the PRSA, under the influence of carbon doping, has dual performance. To be more precise, by adding the amount of carbon doped from 1 to 3 %, the US and YM of the PRSA rose from 329.96 and 1137.20 MPa to 353.73 and 1268.44 MPa. In other words, the mechanical strength of the PRSA increases in a limited ratio. However, by increasing carbon doping from 3 to 10 %, the US and YM of the PRSA reduced to 306.233 and 1041.88 MPa, respectively. So, it is expected that the mechanical behavior of the PRSA matrix to be manipulated with carbon doping for actual applications. © 2023 Elsevier B.V., All rights reserved.Publication Metadata only The effect of initial conditions (temperature and pressure) on combustion of Fe-coated-aluminum hydride nanoparticles using the molecular dynamics approach(Elsevier Ltd, 2024) Yuanlei, Si; Hammoodi, Karrar A.; Sajadi, S. Mohammad; Rashid, Farhan Lafta; Li, Zhixiong; Jasim, Dehyaa J.; Salahshour, Soheil; Esmaeili, Shadi; Sabetvand, Roozbeh; Yuanlei, Si, Jiangsu Vocational Institute of Architectural Technology, Xuzhou, China, Jiangsu Intelligent Visual Recognition and Data Mining Engineering Research Center, Xuzhou, China; Hammoodi, Karrar A., Department of Air Conditioning and Refrigeration, University of Warith Al-Anbiyaa, Karbala, Iraq; Sajadi, S. Mohammad, Department of Nutrition, Cihan University-Erbil, Erbil, Iraq; Rashid, Farhan Lafta, Department of Petroleum Engineering, University of Kerbala, Karbala, Iraq; Li, Zhixiong, Donghai Laboratory, Zhoushan, China, Faculty of Mechanical Engineering, Opole University of Technology, Opole, Poland; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, 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, Department of Mathematics and Computer Science, Lebanese American University, Beirut, Lebanon; Esmaeili, Shadi, Faculty of Physics, Semnan University, Semnan, Iran; Sabetvand, Roozbeh, Department of Energy Engineering and Physics, Amirkabir University of Technology, Tehran, IranHighly combustible elements like beryllium, lithium, Al, Mg, and Zn have the highest combustion, increasing the heat in explosives and propellants. Al can be used because of its greater availability. Reducing the size of Al nanoparticle (NP) increases the combustion rate and decreases the combustion time. This paper studied the effect of initial conditions on the phase transition (PT) and atomic stability times of Fe-coated-aluminium hydride (AlH3) NPs. The molecular dynamics (MD) technique was used in this research. The microscopic behavior of structures was studied by density (Den.), velocity (Vel.), and temperature (Tem.) profiles. Heat flux (HF), PT, and the atomic stability of the structure were examined at different initial pressures (IP) and initial temperatures (IT). According to the achieved results, Den., Vel., and Tem. values had a maximum value of 0.025 atoms/Å3, 0.026 Å/ps, and 603 K. By increasing IT in the simulation box to 350 K, HF in the samples increases to 75.31 W/m2. Moreover, the PT time and atomic stability time by increasing IP reach to 5.93 ns and 8.96 ns, respectively. Regarding the importance of the phenomenon of heat transfer and PT of nanofluids (NFs), the findings of this study are predicted to be useful in various industries, including medicine, agriculture, and others. © 2023 Elsevier B.V., All rights reserved.Publication Metadata only Investigating the effect of the number of layers of the atomic channel wall on Brownian displacement, thermophoresis, and thermal behavior of graphene/water nanofluid by molecular dynamics simulation(Elsevier Ltd, 2024) Guo, Xinwei; Jasim, Dehyaa J.; Alizadeh, As'ad; Keivani, Babak; Nasajpour-Esfahani, Navid; Salahshour, Soheil; Shamsborhan, Mahmoud; Sabetvand, Roozbeh; Guo, Xinwei, Ural Institute, North China University of Water Resources and Electric Power, Zhengzhou, China, Institute of Thermal Energy Engineering, Shanghai Jiao Tong University, Shanghai, China, Xi'an University of Science and Technology, Xi'an, China; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, Amarah, Iraq; Alizadeh, As'ad, Department of Civil Engineering, Cihan University-Erbil, Erbil, Iraq; Keivani, Babak, Department of Mechanical Engineering, Kırşehir Ahi Evran Üniversitesi, Kirsehir, Turkey; Nasajpour-Esfahani, Navid, College of Engineering, Atlanta, United States; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Department of Mathematics and Computer Science, Lebanese American University, Beirut, Lebanon; Shamsborhan, Mahmoud, Department of Mechanical Engineering, University of Zakho, Duhok, Iraq; Sabetvand, Roozbeh, Department of Energy Engineering and Physics, Amirkabir University of Technology, Tehran, IranNanofluids (NFs) are nanoscale colloidal suspensions containing dense nanomaterials. They are two-phase systems with solid in liquid phase. Due to their high thermal conductivity, nanoparticles increase the thermal conductivity (TC) of base fluids, one of the basic heat transfer parameters, when distributed in the base fluids. The present research investigates the thermal behavior, Brownian motion, and thermophoresis of water/graphene NF affected by different numbers of atomic wall layers (4, 5, 6 and 7) by molecular dynamics (MD) simulation. This investigation reports changes in heat flux (HF), TC, average Brownian displacement, and thermophoresis displacement. By raising the number of atomic wall layers from 4 to 7, the average Brownian displacement and thermophoresis displacement increase from 3.06 Å and 23.88 Å to 3.62 and 25.05 Å, respectively. Increasing the number of layers due to the decrease in temperature increases the temperature difference between the hot and cold points along the channel. It increases the Brownian motion and the maximum temperature. Additionally, by raising the atomic layers of the channel wall, the values of HF and TC increase from 39.54 W/m2 and 0.36 W/mK to 41.18 W/m2 and 0.42 W/mK after 10 ns, respectively. The temperature rose from 1415 to 1538 K. These results are useful in different industries, especially for improving the thermal properties of different NFs. © 2024 Elsevier B.V., All rights reserved.Publication Metadata only The effect of the initial temperature, pressure, and shape of carbon nanopores on the separation process of SiO2 molecules from water vapor by molecular dynamics simulation(Elsevier Ltd, 2024) Mei, Bing; Jasim, Dehyaa J.; Alizadeh, As'ad; Hekmatifar, Maboud; Nasajpour-Esfahani, Navid; Salahshour, Soheil; Sabetvand, Roozbeh; Toghraie, Davood; Mei, Bing, College of Construction Engineering, Yunnan Agricultural University, Kunming, China; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, Amarah, Iraq; Alizadeh, As'ad, Department of Civil Engineering, Cihan University-Erbil, Erbil, Iraq; Hekmatifar, Maboud, Department of Mechanical Engineering, Islamic Azad University, Tehran, Iran; Nasajpour-Esfahani, Navid, College of Engineering, Atlanta, United States; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Department of Mathematics and Computer Science, Lebanese American University, Beirut, Lebanon; Sabetvand, Roozbeh, Department of Energy Engineering and Physics, Amirkabir University of Technology, Tehran, Iran; Toghraie, Davood, Department of Mechanical Engineering, Islamic Azad University, Tehran, IranToday, with the advancement of science in nanotechnology, it is possible to remove dust nanostructures from the air breathed by humans or other fluids. In the present study, the separation of SiO2 molecules from H2O vapor is studied using molecular dynamics (MD) simulation. This research studied the effect of initial temperature, nanopore geometry, and initial pressure on the separation of SiO2 molecules. The obtained results show that by increasing the temperature to 500 K, the maximum velocity (Max-Vel) of the samples reached 2.47 Å/fs. Regarding the increasing velocity of particles, more particles pass via the nanopores. Moreover, the shape of the nanopore could affect the number of passing particles. The results show that in the samples with a cylindrical nanopore, 20 and 40% of SiO2 molecules, and with the sphere cavity, about 32 and 38% of SiO2 particles passed in the simulated structure. So, it can be concluded that the performance of carbon nanosheets with a cylindrical pore and 450 K was more optimal. Also, the results show that an increase in initial pressure leads to a decrease in the passage of SiO2 particles. The results reveal that about 14 and 54% of Silica particles passed via the carbon membrane with increasing pressure. Therefore, for use in industry, in terms of separating dust particles, in addition to applying an EF, temperature, nanopore geometry, and initial pressure should be controlled. © 2024 Elsevier B.V., All rights reserved.Publication Metadata only The molecular dynamics description of Polycaprolactone coating effect on mechanical behavior of Polycaprolactone/BG-AK bio-nanocomposites(Elsevier Ltd, 2024) Du, Xiuli; Jasim, Dehyaa J.; Sajadi, S. Mohammad; Hekmatifar, Maboud; Salahshour, Soheil; Sabetvand, Roozbeh; Arefpour, Ahmadreza R.; Toghraie, Davood; Du, Xiuli, School of Civil Engineering and Architecture, Qingdao Huanghai University, Qingdao, China; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, Amarah, Iraq; Sajadi, S. Mohammad, Department of Nutrition, Cihan University-Erbil, Erbil, Iraq; Hekmatifar, Maboud, 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, Department of Mathematics and Computer Science, Lebanese American University, Beirut, Lebanon; Sabetvand, Roozbeh, Department of Energy Engineering and Physics, Amirkabir University of Technology, Tehran, Iran; Arefpour, Ahmadreza R., Department of Materials Engineering, Islamic Azad University, Najafabad Branch, Najafabad, Iran; Toghraie, Davood, Department of Mechanical Engineering, Islamic Azad University, Tehran, IranIn current computational research, the effect of Polycaprolactone (PCL) coating on the mechanical properties (MP) of biomimetic calcium phosphate (BCP)/Baghdadite (BG)-AK nanocomposite (NC) is investigated by using molecular dynamics simulation (MDS). Our study models BCP/BG-AK-PCL samples by Universal Force Field (UFF) and DREIDING potential functions. The outcomes of MDS on the MP of atomic samples are presented by computing physical factors like temperature (Temp), potential energy (PE), Young's modulus (YM), and ultimate strength (US). Physically, MD outputs indicate the physical stability of the BCP/BG-AK-PCL sample after 5 ns. Also, by inserting the PCL coat into the pristine matrix, the YM of this structure reaches 0.39 MPa, and the US increases to 20.28 MPa. These numerical results show the important effect of PCL coats on the MP of pristine BCP/BG-AK NC, which can be used for clinical applications. © 2024 Elsevier B.V., All rights reserved.Publication Metadata only The effect of initial pressure on the thermal behavior of the silica aerogel/PCM/CuO nanostructure inside a cylindrical duct using molecular dynamics simulation(Elsevier Ltd, 2024) Gao, Yuanfei; Basem, Ali A.; Sajadi, S. Mohammad; Jasim, Dehyaa J.; Nasajpour-Esfahani, Navid; Salahshour, Soheil; Esmaeili, Shadi; Baghaei, Sh; Gao, Yuanfei, College of Chemistry and Pharmaceutical Engineering, Nanyang Normal University, Nanyang, China; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Sajadi, S. Mohammad, Department of Nutrition, Cihan University-Erbil, Erbil, Iraq; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, Amarah, Iraq; Nasajpour-Esfahani, Navid, College of Engineering, Atlanta, United States; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Department of Mathematics and Computer Science, Lebanese American University, Beirut, Lebanon; Esmaeili, Shadi, Faculty of Physics, Semnan University, Semnan, Iran; Baghaei, Sh, Department of Mechanical Engineering, Islamic Azad University, Tehran, IranAmidst escalating fuel expenses and growing concerns over greenhouse gas pollution, the adoption of renewable alternative energy sources has become increasingly imperative. In response, scientists are fervently dedicated to identifying energy-saving solutions that are readily adaptable. Notably, silica aerogels have demonstrated remarkable efficacy in temperature management under both hot and cold conditions, while phase change materials are renowned for their capacity to store thermal energy. The study examines the effect of initial pressure on the thermal performance of silica aerogel/PCM/CuO nanostructure in a cylindrical duct. This was investigated using MD simulations and the LAMMPS software. The study will investigate several elements, such as density, velocity, temperature patterns, heat flux, thermal conductivity, and charge time or discharge time of the simulated structure. According to the results, with an increase in the initial pressure, the maximum density increases from 0.0838 atom/Å3 to 0.0852 atom/Å3, and the maximum velocity decreases from 0.0091 Å/fs to 0.0081 Å/fs. Also, the findings show that, by increasing the initial pressure, the temperature decreases from 931.42 K to 895.63 K, and thermal conductivity and heat flux decrease to 1.56 W/m.K and 56.66 W/m2 with increasing the initial pressure to 5 bar. Finally, the results show that charging time increases to 6.34 ns at 5 bar. The increase in charging time with increasing initial pressure may be attributed to the reduced mobility of particles within the structure as a result of the higher pressure. The findings of this study can help for a better understanding of energy-saving solutions, advanced thermal management systems, and the design of efficient energy storage technologies tailored to specific pressure-related operating conditions. © 2024 Elsevier B.V., All rights reserved.Publication Metadata only The nano-pumping process of C20 molecules from carbon nanotube at the different external electric fields and atomic defects: A molecular dynamics approach(Elsevier Ltd, 2024) Niu, Haichun; Rasheed, Rassol Hamed; Sajadi, S. Mohammad; Jasim, Dehyaa J.; Salahshour, Soheil; Nasajpour-Esfahani, Navid; Sabetvand, Roozbeh; Niu, Haichun, School of Intelligent Manufacturing, Qingdao Huanghai University, Qingdao, China; Rasheed, Rassol Hamed, Air Conditioning Engineering Department, University of Warith Al-Anbiyaa, Karbala, Iraq; Sajadi, S. Mohammad, Department of Nutrition, Cihan University-Erbil, Erbil, Iraq; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, 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, Department of Mathematics and Computer Science, Lebanese American University, Beirut, Lebanon; Nasajpour-Esfahani, Navid, College of Engineering, Atlanta, United States; Sabetvand, Roozbeh, Department of Energy Engineering and Physics, Amirkabir University of Technology, Tehran, IranToday, carbon nanotubes are involved in many medical types of research, such as biosensors and drug delivery. These nanotubes do not pose a problem for the body regarding toxicity to body cells and triggering the immune system. Nanotubes have also been proven to increase solubility and the possibility of targeted drug delivery. This study used molecular dynamics simulation to examine the nano-pumping process of the C20 molecule in carbon nanotubes at the different electric fields and atomic defects. The process of C20 molecule nano-pumping was examined by examining the changes in kinetic energy, potential energy, entropy, stress, temperature, and internal energy changes. In the following, the stress on the atomic structure was calculated. For this purpose, constant electric fields with the magnitudes of 0.01, 0.02, 0.03, 0.05, and 0.1 V/Å are used for the atomic structure. The results show that the nano-pumping time of the C20 molecule in the carbon nanotubes increases by increasing the electric field magnitude. The results also revealed that the kinetic energy in the structure decreased by increasing the electric fields, and the potential energy increased. As the potential energy increased in the atomic structure, the stability increased. Therefore, it is expected that the C20 molecule nano-pumping time will increase. The following examined the effect of atomic defects in an electric field with a magnitude of 0.01 V/Å. For this purpose, the atomic defects with magnitudes of 1 %, 2 %, 3 %, and 4 % were used for carbon nanotubes. The results revealed that increasing the atomic defects increased the C20 molecule nano-pumping time. Furthermore, the stress on the structure increased by increasing the atomic defects. © 2024 Elsevier B.V., All rights reserved.Publication Open Access A numerical study of initial pressure effects on the water/silver nanofluid interaction with SARS-CoV-2 structure, a molecular dynamics method(Ain Shams University, 2024) Li, Xiaobo; Jasim, Dehyaa J.; Sajadi, S. Mohammad; Fan, Guang; Al-Rubaye, Ameer H.; Nasajpour-Esfahani, Navid; Salahshour, Soheil; Sabetvand, Roozbeh; Li, Xiaobo, School of Chemistry and Chemical Engineering, Xianyang Normal University, Xianyang, China; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, Amarah, Iraq; Sajadi, S. Mohammad, Department of Nutrition, Cihan University-Erbil, Erbil, Iraq; Fan, Guang, School of Chemistry and Chemical Engineering, Xianyang Normal University, Xianyang, China; Al-Rubaye, Ameer H., Department of Petroleum Engineering, Al-Kitab University, Kirkuk, Iraq; Nasajpour-Esfahani, Navid, College of Engineering, Atlanta, United States; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Department of Mathematics and Computer Science, Lebanese American University, Beirut, Lebanon; Sabetvand, Roozbeh, Department of Mechanical Engineering, Islamic Azad University, Khormuj, IraqThe stability of the SARS virus can be affected by various environmental factors, including temperature, humidity, and pressure. In the present research, the effect of initial pressure on the stability of the SARS virus in the presence of water/Ag nanofluid (NF) is investigated using molecular dynamics (MD) simulation. The results revealed that initial pressure effectively changes the atomic evolution of the virus-NF system. Numerically, the diffusion coefficient of modeled samples changes from 32.33 nm2/ns to 9.489 nm2/ns by initial pressure varies from 1 bar to 10 bar. This structural evolution caused interatomic distance and force between virus particle changes. Finally, interaction energy is changed by initial pressure variation, and this parameter varies between −0.44695 kcal/mol to −24.65127 kcal/mol in defined initial conditions. From MD outputs, it was concluded physical stability of the SARS virus in the presence of water/silver NF can be manipulated by initial pressure. So, the SARS virus destruction process with water/silver NF affected from the initial pressure ratio, appropriately. Future directions for this research project may involve exploring the influence of additional environmental factors and utilizing the gained knowledge to develop antiviral materials. This study establishes a foundation for further investigations into the interaction between environmental factors, NFs, and viral infections, with the potential to contribute to the development of effective strategies for combating viral infections and designing innovative antiviral solutions. © 2023 Elsevier B.V., All rights reserved.Publication Metadata only Using molecular dynamics approach to investigate the effect of copper nanoparticles on the thermal behavior of the ammonia/copper coolant by focusing on aggregation time(Elsevier B.V., 2024) Fan, Zhongmian; Jasim, Dehyaa J.; Sajadi, S. Mohammad; Salahshour, Soheil; Nasajpour-Esfahani, Navid; Toghraie, Davood; Fan, Zhongmian, School of Chemical Equipment, Shenyang University of Technology, Shenyang, China; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, Amarah, Iraq; Sajadi, S. Mohammad, Department of Nutrition, Cihan University-Erbil, 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, Department of Mathematics and Computer Science, Lebanese American University, Beirut, Lebanon; Nasajpour-Esfahani, Navid, College of Engineering, Atlanta, United States; Toghraie, Davood, Department of Mechanical Engineering, Islamic Azad University, Tehran, IranNanofluids, fluids containing nanometer-sized particles, have significant properties which make them useful in devices and systems. They boost thermal conductivity and heat transfer better than base fluid. This research studied the atomic behavior, and thermal behavior of simulated ammonia-copper nanofluid using molecular dynamics (MD) simulation method. The effect of increasing Cu nanoparticles' volume fraction (φ) (1–10 %) on the atomic behavior and thermal behavior of nanofluids was studied. The atomic behavior of simulated structure was studied with velocity and temperature profiles. The maximum values of velocity and temperature were 0.00086 Å/ps and 240 K, respectively. To study the thermal behavior of simulated structure, heat flux and the aggregation time (AT) of nanoparticles (NPs) were studied. Numerically, the heat flux (HF) and the aggregation time of Ammonia-Cu nanofluid converged to 1411 W/m2 and 3.96 ns, respectively. The study showed that the maximum velocity and temperature decreased by increasing φ. Moreover, by increasing the φ to 5 %, the heat flux and aggregation time increase to 1553 W/m2 and 4.05 ns. By more increase of NPs up to 10 %, the heat flux and AT of samples decrease. By increasing NPs by 10 % in the base fluid, the aggregation process of NPs occurred in a shorter time. It reduces the thermal efficiency of simulated samples. © 2024 Elsevier B.V., All rights reserved.