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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 Using adaptive neuro-fuzzy inference system for predicting thermal conductivity of silica -MWCNT-alumina/water hybrid nanofluid(Elsevier Ltd, 2023) Zhou, Yuan; Derakhshanfard, Amir Hossein; Sajadi, S. Mohammad; Jasim, Dehyaa J.; Nasajpour-Esfahani, Navid; Salahshour, Soheil; Toghraie, Davood; Ali Eftekhari, S.; Zhou, Yuan, School of Logistics Engineering, Shanghai Maritime University, Shanghai, China; Derakhshanfard, Amir Hossein, Department of Mechanics, Islamic Azad University, Hamedan Branch, Hamadan, Iran; 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; Toghraie, Davood, Department of Mechanical Engineering, Islamic Azad University, Tehran, Iran; Ali Eftekhari, S., Department of Mechanical Engineering, Islamic Azad University, Tehran, IranIn this study, the thermal conductivity (knf) of Silicon Oxide-MWCNT-Alumina/Water hybrid nanofluid (HNF) is predicted versus solid volume fraction (SVF) and temperature. For this reason, various combinations of SVF and temperature are considered from SVF= 0.1–0.5% and 20–60 (°C) respectively. Then, an adaptive neuro-fuzzy inference system (ANFIS) has been effectively used to model the knf of HNF as one of the effective machine learning techniques. Various shapes of membership functions are considered and the generalized bell shape membership function showed to have acceptable accuracy for knf prediction using an ANFIS-based model. Moreover, the outcomes reveal that the effect of SVF is higher than temperature influence on the knf of HNF. Specifically, when the SVF is increased from 0.1% to 0.5%, there is an approximate 25% increase in knf. Conversely, an increase in temperature leads to a smaller ratio of knf increment. When the temperature rises from 20° to 60°C, knf only increases by less than 10%. The highest error value is found at φ = 0.2% and T = 60 °C, amounting to 0.01128 W/mK. © 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 Thermal performance of 3D Darcy-forchheimer porous rectangular wavy enclosures containing a water-Fe3O4 ferro-nanofluid under magnetic fields(Elsevier Ltd, 2024) Aissa, Abederrahmane; Khetib, Yacine; Ghodratallah, Pooya; Jasim, Dehyaa J.; Rawa, Muhyaddin; Qasem, Naef A.A.; Younis, Obai; Akbari, Omid Ali; Salahshour, Soheil; Aissa, Abederrahmane, Laboratory of Quantum Physics of Matter and Mathematical Modeling (LPQ3M), Université Mustapha Stambouli de Mascara, Mascara, Algeria; Khetib, Yacine, Department of Mechanical Engineering, Faculty of Engineering, King Abdulaziz University, Jeddah, Saudi Arabia, Smart Grids Research Group, Center of Research Excellence in Renewable Energy and Power Systems, Jeddah, Saudi Arabia; Ghodratallah, Pooya, Department of Civil Engineering, Cihan University-Erbil, Erbil, Iraq; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, Amarah, Iraq; Rawa, Muhyaddin, Smart Grids Research Group, Center of Research Excellence in Renewable Energy and Power Systems, Jeddah, Saudi Arabia; Qasem, Naef A.A., Interdisciplinary Research Center for Aviation and Space Exploration, King Fahd University of Petroleum and Minerals, Dhahran, Saudi Arabia, Interdisciplinary Research Center for Aviation and Space Exploration, King Fahd University of Petroleum and Minerals, Dhahran, Saudi Arabia; Younis, Obai, Department of Mechanical Engineering, Prince Sattam Bin Abdulaziz University, Al Kharj, Saudi Arabia; Akbari, Omid Ali, Department of Mechanical Engineering, Isfahan University of Technology, Isfahan, 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, LebanonIn the perennial quest for heightened efficiency in heat transfer applications, the inadequacy of water's thermal properties necessitates the exploration of innovative solutions. Nanofluids, particularly those comprising water-Fe3O4 nanoliquid, emerge as promising candidates for augmenting 3D natural convection and entropy generation within permeable wavy-walled rectangular enclosures. The present investigation employs a comprehensive mathematical framework, incorporating the Navier-Stokes equations, magnetic field considerations, and the intricate Darcy-Forchheimer porous media. Utilizing the Galerkin finite element method (GFEM) within the computational domain of COMSOL software, we resolve the system of coupled nonlinear partial differential equations, meticulously derived through non-dimensionalization. Graphical representations meticulously elucidate the nuanced impacts of Rayleigh and Darcy numbers on flow streamlines, temperature distribution, Nu number, and the proportions of global and local thermal entropy generation, frictional entropy generation, and total entropy generation. Our discernments underscore that elevating Rayleigh and Darcy numbers yields a substantial augmentation exceeding 120% in convection flow, particularly prominent for Da = 10−2 vis-à-vis 10−5 and Ra = 106 in comparison to 103. Intriguingly, the optimal positioning of heating surfaces at the bottom right or left surpasses configurations at the bottom middle by a noteworthy margin of approximately 22%. Moreover, the introduction of the Lorentz force, aligned with gravity, manifests a discernible inhibitory effect on flow dynamics, as evidenced by a notable 15% reduction in irreversibility at a Hartmann number of 100. © 2023 Elsevier B.V., All rights reserved.Publication Metadata only Numerical examination of exergy performance of a hybrid solar system equipped with a sheet-and-sinusoidal tube collector: Developing a predictive function using artificial neural network(Elsevier Ltd, 2024) Sun, Chuan; Fares, Mohammad Nasser; Sajadi, S. Mohammad; Li, Zhixiong; Jasim, Dehyaa J.; Hammoodi, Karrar A.; Nasajpour-Esfahani, Navid; Salahshour, Soheil; Alizadeh, As'ad; Sun, Chuan, School of Electromechanical and Intelligent Manufacturing, Huanggang Normal University, Huanggang, China, Ltd, Huanggang, China; Fares, Mohammad Nasser, Department of Chemical Engineering, University of Basrah, Basra, Iraq; Sajadi, S. Mohammad, Department of Nutrition, Cihan University-Erbil, Erbil, 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; Hammoodi, Karrar A., Department of Air Conditioning and Refrigeration, University of Warith Al-Anbiyaa, Karbala, 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; Alizadeh, As'ad, Department of Mechanical Engineering, Urmia University, Urmia, IranIntegrating cooling systems with photovoltaic-thermal (PVT) collectors has the potential to mitigate the exergy consumption in the building sector due to their capability for simultaneous power and thermal energy generation. The simultaneous utilization of nanofluid and geometry modification resulted in a synergetic enhancement in the performance of PVTs and thereby reducing their sizes and costs. In addition, there is still a lack of high accurate predictive model for the estimation of the performance of PVTs at a given Re number and nanofluid concentration ratio to be used in engineering design for the further product commercialization. To this end, the current numerical study investigates the exergy electricity, thermal, and overall exergies of a building-integrated photovoltaic thermal (BIPVT) solar collector with Al2O3/water coolant. The increase in nanoparticle concentration (ω) from 0 % to 1 % increased the useful thermal exergy and overall exergy efficiency (Exu,t/ Υov) by 0.3999 %/0.0497 %, 1.3959 %/0.2598 %, and 0.7489 %/0.1771 % at Re numbers of 500, 1000, and 1500, respectively, while Exu,t/ Υov exhibited a reducing trend at Re = 2000, 0.3928 %/0.1056 % decrease. In addition, the increase in ω from 0 % to 1 % caused the useful electricity and electrical exergy (Exu,e/ Υe) to be diminished by 0.0060 %/0.0025 % at Res 500 and 1000, and to be escalated by 0.0113 %/0.0055 % at Res of 1500 and 2000. Meanwhile, the Re augmentation, from 500 to 2000, improved the Exu,t, Exe, Υe, and Υov by 60 %, 1.26 %, 1.26 %, and 17.50 %, respectively, at different ω s. In addition, two functions were developed and proposed by applying a group method of data handling-type neural network (GMDH-ANN) to forecast the value of Υov based on two input values (Re and ω). The results showed high accuracy of the proposed model with MSE, EMSE, and R2 of 0.0138, 0.1143, and 0.99785, respectively. © 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.